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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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/7yr7-c5892150/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7yr7-c5892150/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: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, 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: 43, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 57 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: 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: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_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: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_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: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (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: 1 Temperature: 1.250000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_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: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1070.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1070.465975 (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: 1545.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -890.180029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.335867 (E_RNA) where: Base-Base interactions energy: -608.106 where: short stacking energy: -239.899 Base-Backbone interact. energy: -2.476 local terms energy: -309.753743 where: bonds (distance) C4'-P energy: -76.278 bonds (distance) P-C4' energy: -73.139 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 30.156 (S_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: -953.344394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.344394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.741429 (E_RNA) where: Base-Base interactions energy: -666.169 where: short stacking energy: -272.939 Base-Backbone interact. energy: -2.292 local terms energy: -301.279991 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 16.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -858.118379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.118379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.447674 (E_RNA) where: Base-Base interactions energy: -562.303 where: short stacking energy: -256.603 Base-Backbone interact. energy: -1.512 local terms energy: -332.633088 where: bonds (distance) C4'-P energy: -76.099 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -79.432 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 38.329 (S_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: -840.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.445331 (E_RNA) where: Base-Base interactions energy: -568.809 where: short stacking energy: -245.659 Base-Backbone interact. energy: -0.111 local terms energy: -280.525375 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -714.564233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.564233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.072199 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -216.434 Base-Backbone interact. energy: -2.311 local terms energy: -251.813546 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -714.143826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.143826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.655312 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -218.494 Base-Backbone interact. energy: -1.515 local terms energy: -257.604231 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 21.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -643.972852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.972852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.795338 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -189.305 Base-Backbone interact. energy: -0.873 local terms energy: -247.459294 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -60.213 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 44.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -707.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.697600 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.813 local terms energy: -250.461799 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 14.929 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -636.343222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.343222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.960332 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -168.923 Base-Backbone interact. energy: 0.260 local terms energy: -254.795059 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 40.617 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -575.265400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.265400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878259 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -176.317 Base-Backbone interact. energy: -2.444 local terms energy: -225.703431 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 35.613 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1080.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.812661 (E_RNA) where: Base-Base interactions energy: -762.630 where: short stacking energy: -322.348 Base-Backbone interact. energy: -1.164 local terms energy: -334.018780 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -74.745 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 16.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1015.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.924060 (E_RNA) where: Base-Base interactions energy: -698.995 where: short stacking energy: -282.311 Base-Backbone interact. energy: -2.375 local terms energy: -329.554697 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 14.932 (S_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: -927.445269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.445269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.622879 (E_RNA) where: Base-Base interactions energy: -652.558 where: short stacking energy: -269.255 Base-Backbone interact. energy: -1.060 local terms energy: -295.004961 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 21.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1005.774292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.774292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.471716 (E_RNA) where: Base-Base interactions energy: -695.550 where: short stacking energy: -300.488 Base-Backbone interact. energy: -0.745 local terms energy: -321.176175 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 11.697 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -872.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.180018 (E_RNA) where: Base-Base interactions energy: -612.141 where: short stacking energy: -231.302 Base-Backbone interact. energy: 0.677 local terms energy: -271.716026 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -864.006587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.006587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.994809 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -269.610 Base-Backbone interact. energy: -0.492 local terms energy: -277.133387 where: bonds (distance) C4'-P energy: -66.739 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -703.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.476365 (E_RNA) where: Base-Base interactions energy: -479.851 where: short stacking energy: -207.910 Base-Backbone interact. energy: 2.042 local terms energy: -268.667335 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 43.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -907.162958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.162958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.925280 (E_RNA) where: Base-Base interactions energy: -652.694 where: short stacking energy: -254.608 Base-Backbone interact. energy: -0.967 local terms energy: -258.264687 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 4.762 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -813.280120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.280120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.676032 (E_RNA) where: Base-Base interactions energy: -566.056 where: short stacking energy: -241.505 Base-Backbone interact. energy: -1.772 local terms energy: -255.848268 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 10.396 (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: 3 Temperature: 1.350000 Total energy: -678.070125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.177633 (E_RNA) where: Base-Base interactions energy: -462.777 where: short stacking energy: -186.791 Base-Backbone interact. energy: -2.164 local terms energy: -229.236613 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 16.108 (S_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: -1086.287098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.718176 (E_RNA) where: Base-Base interactions energy: -751.247 where: short stacking energy: -330.540 Base-Backbone interact. energy: -1.122 local terms energy: -348.349490 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: 14.431 (S_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: -1041.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.874650 (E_RNA) where: Base-Base interactions energy: -714.839 where: short stacking energy: -313.429 Base-Backbone interact. energy: -1.252 local terms energy: -336.783692 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -78.573 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 10.960 (S_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: -1063.846821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.846821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.950845 (E_RNA) where: Base-Base interactions energy: -744.043 where: short stacking energy: -324.653 Base-Backbone interact. energy: -1.860 local terms energy: -328.047012 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 10.104 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -962.270791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.270791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.499284 (E_RNA) where: Base-Base interactions energy: -638.488 where: short stacking energy: -274.565 Base-Backbone interact. energy: -1.457 local terms energy: -344.553468 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 22.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -973.291785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.291785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.155020 (E_RNA) where: Base-Base interactions energy: -679.348 where: short stacking energy: -270.539 Base-Backbone interact. energy: -2.529 local terms energy: -297.277351 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -54.473 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -884.510829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.510829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.049948 (E_RNA) where: Base-Base interactions energy: -615.040 where: short stacking energy: -264.309 Base-Backbone interact. energy: 1.438 local terms energy: -284.448020 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -998.178672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.178672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.083377 (E_RNA) where: Base-Base interactions energy: -696.853 where: short stacking energy: -293.291 Base-Backbone interact. energy: -2.850 local terms energy: -303.379787 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -69.796 flat angles C4'-P-C4' energy: -73.521 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -60.000 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -788.928028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.928028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.670060 (E_RNA) where: Base-Base interactions energy: -568.404 where: short stacking energy: -224.749 Base-Backbone interact. energy: -0.004 local terms energy: -255.262262 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 34.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -968.387077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.387077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.692196 (E_RNA) where: Base-Base interactions energy: -696.010 where: short stacking energy: -288.950 Base-Backbone interact. energy: -3.224 local terms energy: -275.458581 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -58.493 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -58.585 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -763.088486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.088486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.254650 (E_RNA) where: Base-Base interactions energy: -540.268 where: short stacking energy: -204.234 Base-Backbone interact. energy: 3.004 local terms energy: -232.990846 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 7.166 (S_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: -1113.585305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.585305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.876069 (E_RNA) where: Base-Base interactions energy: -776.809 where: short stacking energy: -330.276 Base-Backbone interact. energy: -2.020 local terms energy: -347.047637 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -75.974 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 12.291 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1134.220555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.220555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.338445 (E_RNA) where: Base-Base interactions energy: -781.343 where: short stacking energy: -337.355 Base-Backbone interact. energy: 0.229 local terms energy: -362.224225 where: bonds (distance) C4'-P energy: -69.983 bonds (distance) P-C4' energy: -73.019 flat angles C4'-P-C4' energy: -80.829 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 9.118 (S_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: -1041.054683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.054683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.362568 (E_RNA) where: Base-Base interactions energy: -733.003 where: short stacking energy: -298.254 Base-Backbone interact. energy: -0.443 local terms energy: -315.916596 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -53.065 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 8.308 (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: 5 Temperature: 1.050000 Total energy: -1105.872957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.872957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.263887 (E_RNA) where: Base-Base interactions energy: -759.933 where: short stacking energy: -341.305 Base-Backbone interact. energy: 1.973 local terms energy: -350.304204 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -77.328 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -939.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.284539 (E_RNA) where: Base-Base interactions energy: -652.663 where: short stacking energy: -278.014 Base-Backbone interact. energy: 0.044 local terms energy: -304.665170 where: bonds (distance) C4'-P energy: -68.325 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 17.823 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1037.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.345152 (E_RNA) where: Base-Base interactions energy: -716.616 where: short stacking energy: -316.583 Base-Backbone interact. energy: -1.129 local terms energy: -329.600579 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -833.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.313442 (E_RNA) where: Base-Base interactions energy: -574.009 where: short stacking energy: -251.260 Base-Backbone interact. energy: 0.307 local terms energy: -280.611790 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 20.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -992.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.749748 (E_RNA) where: Base-Base interactions energy: -701.445 where: short stacking energy: -284.029 Base-Backbone interact. energy: -1.220 local terms energy: -297.084430 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -751.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.427380 (E_RNA) where: Base-Base interactions energy: -520.330 where: short stacking energy: -222.204 Base-Backbone interact. energy: 5.829 local terms energy: -256.927054 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 20.066 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -828.367722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.367722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.341256 (E_RNA) where: Base-Base interactions energy: -593.274 where: short stacking energy: -245.999 Base-Backbone interact. energy: -1.912 local terms energy: -238.155311 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -48.659 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1181.724520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.724520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.596721 (E_RNA) where: Base-Base interactions energy: -829.782 where: short stacking energy: -369.335 Base-Backbone interact. energy: -1.421 local terms energy: -358.394455 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -85.139 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -94.604 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1122.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.351173 (E_RNA) where: Base-Base interactions energy: -774.463 where: short stacking energy: -327.432 Base-Backbone interact. energy: -2.065 local terms energy: -363.823754 where: bonds (distance) C4'-P energy: -67.608 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -76.935 flat angles P-C4'-P energy: -61.969 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: 18.041 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1149.021348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.021348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.083918 (E_RNA) where: Base-Base interactions energy: -812.047 where: short stacking energy: -354.691 Base-Backbone interact. energy: -0.941 local terms energy: -339.095868 where: bonds (distance) C4'-P energy: -66.645 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -89.636 Dist. restrs. and SS energy: 3.063 (S_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: -1038.919105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.919105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.002663 (E_RNA) where: Base-Base interactions energy: -717.576 where: short stacking energy: -286.676 Base-Backbone interact. energy: -1.724 local terms energy: -327.702409 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -72.779 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -60.936 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1105.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.099762 (E_RNA) where: Base-Base interactions energy: -781.645 where: short stacking energy: -314.083 Base-Backbone interact. energy: 1.483 local terms energy: -327.938223 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -78.862 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -961.701482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.701482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.297962 (E_RNA) where: Base-Base interactions energy: -673.225 where: short stacking energy: -267.135 Base-Backbone interact. energy: -2.720 local terms energy: -301.353404 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -81.136 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 15.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1058.740157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.740157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.470978 (E_RNA) where: Base-Base interactions energy: -750.687 where: short stacking energy: -320.670 Base-Backbone interact. energy: -1.161 local terms energy: -308.622765 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -73.370 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -849.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.643981 (E_RNA) where: Base-Base interactions energy: -579.508 where: short stacking energy: -228.120 Base-Backbone interact. energy: -0.649 local terms energy: -280.486158 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 11.303 (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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -773.224129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.886525 (E_RNA) where: Base-Base interactions energy: -571.642 where: short stacking energy: -241.036 Base-Backbone interact. energy: 4.879 local terms energy: -239.124131 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 32.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -786.046537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.046537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.541585 (E_RNA) where: Base-Base interactions energy: -549.261 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.238 local terms energy: -250.042093 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1208.128531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.128531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.553133 (E_RNA) where: Base-Base interactions energy: -825.973 where: short stacking energy: -365.058 Base-Backbone interact. energy: -0.669 local terms energy: -387.910739 where: bonds (distance) C4'-P energy: -71.639 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1095.854487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.854487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.587516 (E_RNA) where: Base-Base interactions energy: -768.532 where: short stacking energy: -319.373 Base-Backbone interact. energy: -1.665 local terms energy: -342.389880 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1166.947091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.947091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.429101 (E_RNA) where: Base-Base interactions energy: -810.381 where: short stacking energy: -347.828 Base-Backbone interact. energy: -0.471 local terms energy: -359.577312 where: bonds (distance) C4'-P energy: -76.283 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -83.337 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -85.259 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1137.263086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.263086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.062903 (E_RNA) where: Base-Base interactions energy: -793.505 where: short stacking energy: -334.215 Base-Backbone interact. energy: 0.964 local terms energy: -348.521937 where: bonds (distance) C4'-P energy: -72.536 bonds (distance) P-C4' energy: -67.687 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -53.264 tors. eta vs tors. theta energy: -78.087 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1087.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.791397 (E_RNA) where: Base-Base interactions energy: -764.096 where: short stacking energy: -325.217 Base-Backbone interact. energy: 0.277 local terms energy: -328.972255 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -45.476 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1062.264111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.264111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.184915 (E_RNA) where: Base-Base interactions energy: -724.014 where: short stacking energy: -310.138 Base-Backbone interact. energy: -1.792 local terms energy: -338.378453 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -939.882481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.882481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.672642 (E_RNA) where: Base-Base interactions energy: -640.334 where: short stacking energy: -261.465 Base-Backbone interact. energy: -1.029 local terms energy: -322.310177 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -61.212 Dist. restrs. and SS energy: 23.790 (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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -858.514817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.453571 (E_RNA) where: Base-Base interactions energy: -612.681 where: short stacking energy: -263.422 Base-Backbone interact. energy: -1.444 local terms energy: -273.329214 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -40.033 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 28.939 (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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -831.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.148548 (E_RNA) where: Base-Base interactions energy: -574.881 where: short stacking energy: -246.635 Base-Backbone interact. energy: -1.336 local terms energy: -258.931592 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -40.049 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -864.656112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.656112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.755512 (E_RNA) where: Base-Base interactions energy: -613.669 where: short stacking energy: -227.686 Base-Backbone interact. energy: 4.672 local terms energy: -264.758281 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1211.513496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.513496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.711831 (E_RNA) where: Base-Base interactions energy: -847.012 where: short stacking energy: -373.477 Base-Backbone interact. energy: -1.303 local terms energy: -372.396614 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. 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: -1111.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.036267 (E_RNA) where: Base-Base interactions energy: -776.283 where: short stacking energy: -325.821 Base-Backbone interact. energy: -2.777 local terms energy: -345.975878 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -81.909 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -75.926 Dist. restrs. and SS energy: 13.903 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1177.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.318679 (E_RNA) where: Base-Base interactions energy: -831.487 where: short stacking energy: -361.965 Base-Backbone interact. energy: 0.639 local terms energy: -349.470133 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -68.958 flat angles C4'-P-C4' energy: -77.856 flat angles P-C4'-P energy: -47.904 tors. eta vs tors. theta energy: -84.232 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: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1183.534388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.534388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.649570 (E_RNA) where: Base-Base interactions energy: -844.662 where: short stacking energy: -352.376 Base-Backbone interact. energy: -1.923 local terms energy: -338.064281 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1143.303480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.303480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.744787 (E_RNA) where: Base-Base interactions energy: -817.049 where: short stacking energy: -329.088 Base-Backbone interact. energy: 5.307 local terms energy: -335.003235 where: bonds (distance) C4'-P energy: -76.161 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -82.700 Dist. restrs. and SS energy: 3.441 (S_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: 8 Temperature: 1.150000 Total energy: -1094.171901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.171901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.229150 (E_RNA) where: Base-Base interactions energy: -762.003 where: short stacking energy: -333.276 Base-Backbone interact. energy: -0.606 local terms energy: -335.619966 where: bonds (distance) C4'-P energy: -71.023 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -79.821 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -76.291 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -944.195424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.195424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.864313 (E_RNA) where: Base-Base interactions energy: -671.422 where: short stacking energy: -275.072 Base-Backbone interact. energy: -1.234 local terms energy: -297.208247 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -72.677 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: 25.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -887.319157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.319157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.099468 (E_RNA) where: Base-Base interactions energy: -624.335 where: short stacking energy: -247.186 Base-Backbone interact. energy: 0.039 local terms energy: -281.803117 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 18.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -918.276619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.276619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.086088 (E_RNA) where: Base-Base interactions energy: -652.693 where: short stacking energy: -245.764 Base-Backbone interact. energy: -1.776 local terms energy: -267.617198 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -842.812345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.812345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.793638 (E_RNA) where: Base-Base interactions energy: -564.058 where: short stacking energy: -223.426 Base-Backbone interact. energy: -1.863 local terms energy: -280.872390 where: bonds (distance) C4'-P energy: -57.771 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 3.981 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1255.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.374132 (E_RNA) where: Base-Base interactions energy: -859.349 where: short stacking energy: -390.776 Base-Backbone interact. energy: -2.565 local terms energy: -402.460117 where: bonds (distance) C4'-P energy: -78.056 bonds (distance) P-C4' energy: -78.327 flat angles C4'-P-C4' energy: -84.753 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -103.420 Dist. restrs. and SS energy: 9.243 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1267.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.751202 (E_RNA) where: Base-Base interactions energy: -902.073 where: short stacking energy: -363.281 Base-Backbone interact. energy: 0.313 local terms energy: -367.990523 where: bonds (distance) C4'-P energy: -72.327 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -78.823 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -86.033 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1113.145557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.145557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.242135 (E_RNA) where: Base-Base interactions energy: -762.314 where: short stacking energy: -319.845 Base-Backbone interact. energy: -4.680 local terms energy: -360.248177 where: bonds (distance) C4'-P energy: -76.152 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -82.949 Dist. restrs. and SS energy: 14.097 (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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1179.640415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.640415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.338658 (E_RNA) where: Base-Base interactions energy: -835.699 where: short stacking energy: -341.125 Base-Backbone interact. energy: -2.148 local terms energy: -343.492280 where: bonds (distance) C4'-P energy: -60.575 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -93.754 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1114.184605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.184605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.490527 (E_RNA) where: Base-Base interactions energy: -766.169 where: short stacking energy: -325.334 Base-Backbone interact. energy: 1.297 local terms energy: -356.618687 where: bonds (distance) C4'-P energy: -72.001 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -46.412 tors. eta vs tors. theta energy: -91.231 Dist. restrs. and SS energy: 7.306 (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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1111.273317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.273317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.176362 (E_RNA) where: Base-Base interactions energy: -800.121 where: short stacking energy: -334.873 Base-Backbone interact. energy: 1.514 local terms energy: -314.569402 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -78.750 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -978.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.735619 (E_RNA) where: Base-Base interactions energy: -696.657 where: short stacking energy: -294.214 Base-Backbone interact. energy: 10.461 local terms energy: -314.539467 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -954.195014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.195014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.452992 (E_RNA) where: Base-Base interactions energy: -680.222 where: short stacking energy: -275.826 Base-Backbone interact. energy: 0.465 local terms energy: -276.695371 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -74.492 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.321 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: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -876.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.108223 (E_RNA) where: Base-Base interactions energy: -624.913 where: short stacking energy: -249.220 Base-Backbone interact. energy: 1.168 local terms energy: -274.363041 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 21.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -849.103437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.103437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.361550 (E_RNA) where: Base-Base interactions energy: -603.470 where: short stacking energy: -244.814 Base-Backbone interact. energy: -0.274 local terms energy: -250.617576 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -64.855 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 5.258 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1267.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.919860 (E_RNA) where: Base-Base interactions energy: -897.589 where: short stacking energy: -381.317 Base-Backbone interact. energy: -4.533 local terms energy: -367.798144 where: bonds (distance) C4'-P energy: -71.718 bonds (distance) P-C4' energy: -79.148 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -97.035 Dist. restrs. and SS energy: 2.163 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1210.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.695563 (E_RNA) where: Base-Base interactions energy: -848.035 where: short stacking energy: -378.433 Base-Backbone interact. energy: -1.124 local terms energy: -369.536276 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -55.019 tors. eta vs tors. theta energy: -100.813 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1183.791218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.791218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.510518 (E_RNA) where: Base-Base interactions energy: -839.870 where: short stacking energy: -355.915 Base-Backbone interact. energy: -1.377 local terms energy: -346.262873 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -77.155 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1084.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.296362 (E_RNA) where: Base-Base interactions energy: -774.583 where: short stacking energy: -332.982 Base-Backbone interact. energy: -1.150 local terms energy: -326.563090 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -79.007 Dist. restrs. and SS energy: 18.142 (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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1121.093013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.093013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.897802 (E_RNA) where: Base-Base interactions energy: -785.995 where: short stacking energy: -336.769 Base-Backbone interact. energy: 0.022 local terms energy: -338.924488 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 3.805 (S_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: 10 Temperature: 1.150000 Total energy: -1122.009933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.009933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.542425 (E_RNA) where: Base-Base interactions energy: -798.208 where: short stacking energy: -334.672 Base-Backbone interact. energy: -0.751 local terms energy: -324.583843 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -998.164841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.164841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.819654 (E_RNA) where: Base-Base interactions energy: -693.653 where: short stacking energy: -270.898 Base-Backbone interact. energy: -1.643 local terms energy: -308.523808 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -975.019739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.019739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.576557 (E_RNA) where: Base-Base interactions energy: -700.194 where: short stacking energy: -293.256 Base-Backbone interact. energy: -0.853 local terms energy: -299.529106 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 25.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -888.398690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.398690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.551954 (E_RNA) where: Base-Base interactions energy: -632.558 where: short stacking energy: -259.210 Base-Backbone interact. energy: 1.640 local terms energy: -277.634372 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 20.153 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -896.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.728146 (E_RNA) where: Base-Base interactions energy: -626.278 where: short stacking energy: -268.620 Base-Backbone interact. energy: -1.908 local terms energy: -277.542123 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1275.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.841111 (E_RNA) where: Base-Base interactions energy: -890.401 where: short stacking energy: -389.983 Base-Backbone interact. energy: -1.861 local terms energy: -385.578438 where: bonds (distance) C4'-P energy: -75.606 bonds (distance) P-C4' energy: -74.899 flat angles C4'-P-C4' energy: -83.417 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -100.302 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1235.397796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.397796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.039672 (E_RNA) where: Base-Base interactions energy: -866.243 where: short stacking energy: -372.826 Base-Backbone interact. energy: -0.932 local terms energy: -375.864201 where: bonds (distance) C4'-P energy: -67.561 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -108.564 Dist. restrs. and SS energy: 7.642 (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: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1209.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.166323 (E_RNA) where: Base-Base interactions energy: -844.183 where: short stacking energy: -356.000 Base-Backbone interact. energy: -0.386 local terms energy: -366.596720 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -89.644 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1150.396530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.396530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.267980 (E_RNA) where: Base-Base interactions energy: -818.286 where: short stacking energy: -323.801 Base-Backbone interact. energy: -0.173 local terms energy: -334.808887 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -84.085 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1069.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.592385 (E_RNA) where: Base-Base interactions energy: -746.578 where: short stacking energy: -310.312 Base-Backbone interact. energy: -2.007 local terms energy: -341.007099 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: 20.525 (S_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: 11 Temperature: 1.150000 Total energy: -1128.685642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.685642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.383373 (E_RNA) where: Base-Base interactions energy: -804.083 where: short stacking energy: -345.709 Base-Backbone interact. energy: -0.077 local terms energy: -327.223559 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -71.400 flat angles C4'-P-C4' energy: -70.532 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1017.650694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.650694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.076608 (E_RNA) where: Base-Base interactions energy: -712.972 where: short stacking energy: -283.762 Base-Backbone interact. energy: -1.695 local terms energy: -305.409232 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -70.724 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -937.366156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.366156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.221051 (E_RNA) where: Base-Base interactions energy: -665.016 where: short stacking energy: -255.732 Base-Backbone interact. energy: -0.476 local terms energy: -295.729035 where: bonds (distance) C4'-P energy: -69.605 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 23.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -858.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.752793 (E_RNA) where: Base-Base interactions energy: -623.056 where: short stacking energy: -224.951 Base-Backbone interact. energy: 0.429 local terms energy: -257.125689 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -63.760 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 21.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -883.350413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.350413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.079942 (E_RNA) where: Base-Base interactions energy: -623.836 where: short stacking energy: -255.496 Base-Backbone interact. energy: -2.078 local terms energy: -263.165958 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -54.421 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: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1286.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.288792 (E_RNA) where: Base-Base interactions energy: -895.983 where: short stacking energy: -385.932 Base-Backbone interact. energy: -0.702 local terms energy: -390.603849 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -77.982 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -57.869 tors. eta vs tors. theta energy: -93.145 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1239.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.618886 (E_RNA) where: Base-Base interactions energy: -857.218 where: short stacking energy: -388.459 Base-Backbone interact. energy: -0.425 local terms energy: -387.975068 where: bonds (distance) C4'-P energy: -73.284 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -50.897 tors. eta vs tors. theta energy: -105.781 Dist. restrs. and SS energy: 5.649 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1191.468411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.468411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.789686 (E_RNA) where: Base-Base interactions energy: -822.445 where: short stacking energy: -356.755 Base-Backbone interact. energy: 0.241 local terms energy: -370.585913 where: bonds (distance) C4'-P energy: -77.476 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -88.057 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1145.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.769824 (E_RNA) where: Base-Base interactions energy: -808.761 where: short stacking energy: -334.022 Base-Backbone interact. energy: 0.163 local terms energy: -338.171969 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1114.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.830734 (E_RNA) where: Base-Base interactions energy: -756.510 where: short stacking energy: -329.199 Base-Backbone interact. energy: 2.188 local terms energy: -372.508888 where: bonds (distance) C4'-P energy: -70.790 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -92.013 Dist. restrs. and SS energy: 12.042 (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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1133.678354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.678354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.358712 (E_RNA) where: Base-Base interactions energy: -796.734 where: short stacking energy: -333.011 Base-Backbone interact. energy: -0.604 local terms energy: -338.019898 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -69.050 flat angles C4'-P-C4' energy: -69.482 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -91.237 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1053.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.990895 (E_RNA) where: Base-Base interactions energy: -733.601 where: short stacking energy: -312.599 Base-Backbone interact. energy: 0.563 local terms energy: -321.953058 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -969.327048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.327048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.729482 (E_RNA) where: Base-Base interactions energy: -699.278 where: short stacking energy: -275.032 Base-Backbone interact. energy: 2.247 local terms energy: -294.698877 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: 22.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -927.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.599038 (E_RNA) where: Base-Base interactions energy: -658.317 where: short stacking energy: -280.935 Base-Backbone interact. energy: 1.703 local terms energy: -276.985450 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -830.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.338867 (E_RNA) where: Base-Base interactions energy: -607.480 where: short stacking energy: -256.861 Base-Backbone interact. energy: -1.248 local terms energy: -235.611484 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 13.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1315.321472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.321472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.320022 (E_RNA) where: Base-Base interactions energy: -903.153 where: short stacking energy: -394.790 Base-Backbone interact. energy: -2.833 local terms energy: -410.334353 where: bonds (distance) C4'-P energy: -85.738 bonds (distance) P-C4' energy: -76.513 flat angles C4'-P-C4' energy: -84.816 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -105.640 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1236.329822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.329822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.306266 (E_RNA) where: Base-Base interactions energy: -866.851 where: short stacking energy: -383.480 Base-Backbone interact. energy: -1.761 local terms energy: -369.693978 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -69.566 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -48.330 tors. eta vs tors. theta energy: -99.277 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1205.080529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.080529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.014854 (E_RNA) where: Base-Base interactions energy: -833.931 where: short stacking energy: -364.906 Base-Backbone interact. energy: -2.212 local terms energy: -375.871398 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -104.746 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1177.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.596989 (E_RNA) where: Base-Base interactions energy: -829.429 where: short stacking energy: -340.210 Base-Backbone interact. energy: 2.528 local terms energy: -354.695562 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 4.122 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1101.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.524035 (E_RNA) where: Base-Base interactions energy: -771.553 where: short stacking energy: -328.904 Base-Backbone interact. energy: -0.075 local terms energy: -344.896297 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -77.338 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1064.545843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.545843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.025983 (E_RNA) where: Base-Base interactions energy: -755.383 where: short stacking energy: -314.006 Base-Backbone interact. energy: 4.083 local terms energy: -317.725596 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 4.480 (S_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: 13 Temperature: 1.200000 Total energy: -1091.883253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.883253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.838908 (E_RNA) where: Base-Base interactions energy: -777.026 where: short stacking energy: -309.341 Base-Backbone interact. energy: -1.043 local terms energy: -314.769832 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -987.023276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.023276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.212891 (E_RNA) where: Base-Base interactions energy: -669.339 where: short stacking energy: -276.347 Base-Backbone interact. energy: 0.776 local terms energy: -323.649228 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -927.221961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.221961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.172972 (E_RNA) where: Base-Base interactions energy: -662.907 where: short stacking energy: -262.685 Base-Backbone interact. energy: 0.042 local terms energy: -288.307781 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -61.861 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 23.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -837.006028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.006028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.522962 (E_RNA) where: Base-Base interactions energy: -589.371 where: short stacking energy: -240.895 Base-Backbone interact. energy: -0.846 local terms energy: -257.305351 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1305.691631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.691631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.612869 (E_RNA) where: Base-Base interactions energy: -916.783 where: short stacking energy: -399.499 Base-Backbone interact. energy: 0.422 local terms energy: -390.252321 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -56.712 tors. eta vs tors. theta energy: -103.759 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: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1279.175953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.175953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.166101 (E_RNA) where: Base-Base interactions energy: -890.332 where: short stacking energy: -376.045 Base-Backbone interact. energy: -1.069 local terms energy: -388.765176 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -86.840 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -101.756 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1232.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.446060 (E_RNA) where: Base-Base interactions energy: -860.553 where: short stacking energy: -352.335 Base-Backbone interact. energy: -1.425 local terms energy: -372.468579 where: bonds (distance) C4'-P energy: -70.202 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -90.029 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1176.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.209518 (E_RNA) where: Base-Base interactions energy: -802.575 where: short stacking energy: -354.457 Base-Backbone interact. energy: -0.113 local terms energy: -381.521232 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -108.794 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1125.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.847941 (E_RNA) where: Base-Base interactions energy: -761.661 where: short stacking energy: -330.722 Base-Backbone interact. energy: -1.229 local terms energy: -373.958225 where: bonds (distance) C4'-P energy: -75.220 bonds (distance) P-C4' energy: -71.212 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1087.804474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.804474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.488225 (E_RNA) where: Base-Base interactions energy: -761.738 where: short stacking energy: -326.734 Base-Backbone interact. energy: 0.784 local terms energy: -329.534098 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -85.329 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1123.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.741367 (E_RNA) where: Base-Base interactions energy: -805.161 where: short stacking energy: -333.108 Base-Backbone interact. energy: -0.762 local terms energy: -318.818486 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -966.277572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.277572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.268185 (E_RNA) where: Base-Base interactions energy: -667.188 where: short stacking energy: -280.940 Base-Backbone interact. energy: 1.596 local terms energy: -304.676561 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -51.029 tors. eta vs tors. theta energy: -66.974 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -958.998989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.998989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.256250 (E_RNA) where: Base-Base interactions energy: -667.632 where: short stacking energy: -281.935 Base-Backbone interact. energy: -1.318 local terms energy: -302.305920 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -78.153 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -769.019101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.019101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.316450 (E_RNA) where: Base-Base interactions energy: -532.474 where: short stacking energy: -217.849 Base-Backbone interact. energy: 1.974 local terms energy: -247.815773 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1293.479090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.479090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.535021 (E_RNA) where: Base-Base interactions energy: -906.470 where: short stacking energy: -396.094 Base-Backbone interact. energy: -0.919 local terms energy: -387.145954 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -85.127 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -101.803 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1280.505956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.505956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.854614 (E_RNA) where: Base-Base interactions energy: -909.589 where: short stacking energy: -374.445 Base-Backbone interact. energy: -2.865 local terms energy: -369.400799 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -78.243 flat angles C4'-P-C4' energy: -74.083 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -98.714 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: 15 Temperature: 1.000000 Total energy: -1238.351262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.351262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.801342 (E_RNA) where: Base-Base interactions energy: -880.200 where: short stacking energy: -363.834 Base-Backbone interact. energy: 2.200 local terms energy: -361.800796 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -72.784 flat angles C4'-P-C4' energy: -79.592 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -91.058 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1184.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.707060 (E_RNA) where: Base-Base interactions energy: -820.339 where: short stacking energy: -357.682 Base-Backbone interact. energy: -3.099 local terms energy: -366.269167 where: bonds (distance) C4'-P energy: -65.636 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -52.059 tors. eta vs tors. theta energy: -97.445 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1122.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.190734 (E_RNA) where: Base-Base interactions energy: -780.734 where: short stacking energy: -344.477 Base-Backbone interact. energy: 0.513 local terms energy: -351.970129 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -90.538 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1118.481579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.481579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.804788 (E_RNA) where: Base-Base interactions energy: -782.297 where: short stacking energy: -335.953 Base-Backbone interact. energy: -0.694 local terms energy: -337.813805 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -73.363 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1017.613364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.613364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.672942 (E_RNA) where: Base-Base interactions energy: -708.340 where: short stacking energy: -278.363 Base-Backbone interact. energy: -0.254 local terms energy: -310.079124 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -66.513 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -999.673551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.673551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.295761 (E_RNA) where: Base-Base interactions energy: -715.702 where: short stacking energy: -293.468 Base-Backbone interact. energy: 1.683 local terms energy: -294.277251 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -73.801 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -945.033441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.033441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.136813 (E_RNA) where: Base-Base interactions energy: -651.580 where: short stacking energy: -275.798 Base-Backbone interact. energy: 1.805 local terms energy: -301.361851 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -857.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.297404 (E_RNA) where: Base-Base interactions energy: -589.930 where: short stacking energy: -244.906 Base-Backbone interact. energy: 2.670 local terms energy: -276.037492 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1293.502040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.502040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.943334 (E_RNA) where: Base-Base interactions energy: -898.161 where: short stacking energy: -372.830 Base-Backbone interact. energy: 0.370 local terms energy: -397.151744 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -89.501 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1291.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.108765 (E_RNA) where: Base-Base interactions energy: -893.779 where: short stacking energy: -384.600 Base-Backbone interact. energy: -2.586 local terms energy: -395.743207 where: bonds (distance) C4'-P energy: -75.869 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -105.792 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1241.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.573505 (E_RNA) where: Base-Base interactions energy: -882.091 where: short stacking energy: -368.326 Base-Backbone interact. energy: -2.762 local terms energy: -358.720460 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -79.874 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -99.014 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1198.161256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.161256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.678764 (E_RNA) where: Base-Base interactions energy: -832.811 where: short stacking energy: -366.738 Base-Backbone interact. energy: -1.482 local terms energy: -371.385118 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -82.349 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -96.948 Dist. restrs. and SS energy: 7.518 (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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1148.447378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.994622 (E_RNA) where: Base-Base interactions energy: -797.401 where: short stacking energy: -346.357 Base-Backbone interact. energy: -0.465 local terms energy: -357.128224 where: bonds (distance) C4'-P energy: -62.073 bonds (distance) P-C4' energy: -75.238 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 6.547 (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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1122.895616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.895616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.730399 (E_RNA) where: Base-Base interactions energy: -799.582 where: short stacking energy: -343.838 Base-Backbone interact. energy: 1.177 local terms energy: -325.326035 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1061.107317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.107317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.858349 (E_RNA) where: Base-Base interactions energy: -732.560 where: short stacking energy: -319.821 Base-Backbone interact. energy: -0.881 local terms energy: -329.416937 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -82.801 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -73.332 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1070.492462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.492462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.053261 (E_RNA) where: Base-Base interactions energy: -745.464 where: short stacking energy: -310.097 Base-Backbone interact. energy: -2.499 local terms energy: -327.089692 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -67.319 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -925.476323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.476323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.505464 (E_RNA) where: Base-Base interactions energy: -630.798 where: short stacking energy: -248.044 Base-Backbone interact. energy: -1.277 local terms energy: -301.430756 where: bonds (distance) C4'-P energy: -70.210 bonds (distance) P-C4' energy: -76.346 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 8.029 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -822.247563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.247563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.452963 (E_RNA) where: Base-Base interactions energy: -568.937 where: short stacking energy: -222.782 Base-Backbone interact. energy: -1.813 local terms energy: -258.703244 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -51.336 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1306.702975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.702975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.308881 (E_RNA) where: Base-Base interactions energy: -907.029 where: short stacking energy: -386.246 Base-Backbone interact. energy: -1.452 local terms energy: -399.827531 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -90.434 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -101.276 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: 17 Temperature: 0.950000 Total energy: -1306.196725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.196725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.826546 (E_RNA) where: Base-Base interactions energy: -926.315 where: short stacking energy: -405.980 Base-Backbone interact. energy: -2.662 local terms energy: -377.849807 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -81.582 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -103.155 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1243.209055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.209055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.899422 (E_RNA) where: Base-Base interactions energy: -876.775 where: short stacking energy: -364.760 Base-Backbone interact. energy: 2.814 local terms energy: -370.938554 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -80.155 flat angles C4'-P-C4' energy: -81.672 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -104.944 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1229.894104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.894104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.363276 (E_RNA) where: Base-Base interactions energy: -865.950 where: short stacking energy: -375.072 Base-Backbone interact. energy: -0.598 local terms energy: -369.815111 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -91.208 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1133.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.205869 (E_RNA) where: Base-Base interactions energy: -794.149 where: short stacking energy: -358.980 Base-Backbone interact. energy: 3.895 local terms energy: -349.951912 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -92.329 Dist. restrs. and SS energy: 6.673 (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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1121.096452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.096452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.321456 (E_RNA) where: Base-Base interactions energy: -785.350 where: short stacking energy: -325.396 Base-Backbone interact. energy: 0.770 local terms energy: -338.741573 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -74.168 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -82.036 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1044.527208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.527208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.635605 (E_RNA) where: Base-Base interactions energy: -735.963 where: short stacking energy: -308.864 Base-Backbone interact. energy: 3.862 local terms energy: -316.534592 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -73.196 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 4.108 (S_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: 17 Temperature: 1.250000 Total energy: -1047.937805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.937805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.436998 (E_RNA) where: Base-Base interactions energy: -738.283 where: short stacking energy: -308.894 Base-Backbone interact. energy: -1.866 local terms energy: -314.287999 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -72.848 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. 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: -928.797819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.797819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.803559 (E_RNA) where: Base-Base interactions energy: -664.961 where: short stacking energy: -283.977 Base-Backbone interact. energy: 0.603 local terms energy: -279.445610 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -859.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749952 (E_RNA) where: Base-Base interactions energy: -602.758 where: short stacking energy: -228.718 Base-Backbone interact. energy: 0.283 local terms energy: -262.275663 where: bonds (distance) C4'-P energy: -68.374 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1299.001722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.691418 (E_RNA) where: Base-Base interactions energy: -931.472 where: short stacking energy: -383.812 Base-Backbone interact. energy: -1.341 local terms energy: -367.878393 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -77.261 flat angles P-C4'-P energy: -50.590 tors. eta vs tors. theta energy: -100.376 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1275.195991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.195991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.211752 (E_RNA) where: Base-Base interactions energy: -891.452 where: short stacking energy: -376.920 Base-Backbone interact. energy: -2.837 local terms energy: -381.923251 where: bonds (distance) C4'-P energy: -81.641 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -104.916 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1268.468535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.468535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.955493 (E_RNA) where: Base-Base interactions energy: -913.969 where: short stacking energy: -379.130 Base-Backbone interact. energy: -0.499 local terms energy: -355.487129 where: bonds (distance) C4'-P energy: -66.247 bonds (distance) P-C4' energy: -72.270 flat angles C4'-P-C4' energy: -78.531 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -94.363 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1198.198907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.198907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.144403 (E_RNA) where: Base-Base interactions energy: -840.450 where: short stacking energy: -360.910 Base-Backbone interact. energy: -2.059 local terms energy: -362.635345 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -71.540 flat angles C4'-P-C4' energy: -86.428 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 6.945 (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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1145.448517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.448517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.711823 (E_RNA) where: Base-Base interactions energy: -795.617 where: short stacking energy: -331.056 Base-Backbone interact. energy: -2.639 local terms energy: -348.455816 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -84.637 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -76.360 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1107.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.479436 (E_RNA) where: Base-Base interactions energy: -781.007 where: short stacking energy: -340.962 Base-Backbone interact. energy: -0.039 local terms energy: -333.432939 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -82.213 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -86.124 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1111.884900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.884900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.089946 (E_RNA) where: Base-Base interactions energy: -780.333 where: short stacking energy: -317.934 Base-Backbone interact. energy: 0.899 local terms energy: -334.656526 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -82.654 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1001.862769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.862769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.954538 (E_RNA) where: Base-Base interactions energy: -725.876 where: short stacking energy: -286.563 Base-Backbone interact. energy: -1.026 local terms energy: -277.052657 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -971.755589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.755589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.547054 (E_RNA) where: Base-Base interactions energy: -674.529 where: short stacking energy: -294.704 Base-Backbone interact. energy: -1.734 local terms energy: -299.284551 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 3.791 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -867.541293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.541293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.395304 (E_RNA) where: Base-Base interactions energy: -603.403 where: short stacking energy: -241.243 Base-Backbone interact. energy: -3.447 local terms energy: -263.545746 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -42.906 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1298.568130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.568130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.479482 (E_RNA) where: Base-Base interactions energy: -913.939 where: short stacking energy: -398.766 Base-Backbone interact. energy: -0.510 local terms energy: -385.030961 where: bonds (distance) C4'-P energy: -75.245 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -61.006 tors. eta vs tors. theta energy: -103.511 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1280.730381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.730381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.272244 (E_RNA) where: Base-Base interactions energy: -887.282 where: short stacking energy: -385.531 Base-Backbone interact. energy: -4.052 local terms energy: -390.938581 where: bonds (distance) C4'-P energy: -71.836 bonds (distance) P-C4' energy: -72.178 flat angles C4'-P-C4' energy: -87.156 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -104.719 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1271.430779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.430779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.875336 (E_RNA) where: Base-Base interactions energy: -883.899 where: short stacking energy: -371.187 Base-Backbone interact. energy: -1.193 local terms energy: -387.783223 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -77.159 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -104.326 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1205.501547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.501547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.979058 (E_RNA) where: Base-Base interactions energy: -858.275 where: short stacking energy: -376.568 Base-Backbone interact. energy: 0.009 local terms energy: -354.713374 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -76.890 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -102.098 Dist. restrs. and SS energy: 7.478 (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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1138.486485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.486485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.556303 (E_RNA) where: Base-Base interactions energy: -789.445 where: short stacking energy: -320.468 Base-Backbone interact. energy: -0.924 local terms energy: -349.187639 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -85.992 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1126.827986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.827986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.610326 (E_RNA) where: Base-Base interactions energy: -780.883 where: short stacking energy: -311.692 Base-Backbone interact. energy: 1.233 local terms energy: -348.959722 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -66.464 flat angles C4'-P-C4' energy: -83.344 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1073.258815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.048700 (E_RNA) where: Base-Base interactions energy: -760.111 where: short stacking energy: -317.878 Base-Backbone interact. energy: 0.528 local terms energy: -322.466073 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -77.771 Dist. restrs. and SS energy: 8.790 (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: 19 Temperature: 1.250000 Total energy: -1002.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.155786 (E_RNA) where: Base-Base interactions energy: -715.075 where: short stacking energy: -290.244 Base-Backbone interact. energy: 2.460 local terms energy: -291.540499 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -944.352566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.352566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.569487 (E_RNA) where: Base-Base interactions energy: -673.457 where: short stacking energy: -289.203 Base-Backbone interact. energy: 0.357 local terms energy: -280.469372 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 9.217 (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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -843.180167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.180167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.961799 (E_RNA) where: Base-Base interactions energy: -587.903 where: short stacking energy: -232.688 Base-Backbone interact. energy: -1.151 local terms energy: -260.908247 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -38.077 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1315.503929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.503929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.563144 (E_RNA) where: Base-Base interactions energy: -898.465 where: short stacking energy: -382.088 Base-Backbone interact. energy: 0.976 local terms energy: -419.074363 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -79.742 flat angles C4'-P-C4' energy: -89.945 flat angles P-C4'-P energy: -55.607 tors. eta vs tors. theta energy: -105.026 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1270.952529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.952529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.119116 (E_RNA) where: Base-Base interactions energy: -877.975 where: short stacking energy: -388.889 Base-Backbone interact. energy: -0.731 local terms energy: -393.413182 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -106.691 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1281.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.965563 (E_RNA) where: Base-Base interactions energy: -899.115 where: short stacking energy: -366.061 Base-Backbone interact. energy: -1.302 local terms energy: -382.548242 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -85.616 flat angles P-C4'-P energy: -53.885 tors. eta vs tors. theta energy: -101.350 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1207.278865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.278865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.373626 (E_RNA) where: Base-Base interactions energy: -853.645 where: short stacking energy: -379.955 Base-Backbone interact. energy: 1.459 local terms energy: -361.187762 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -82.291 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1154.501278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.280283 (E_RNA) where: Base-Base interactions energy: -804.585 where: short stacking energy: -326.835 Base-Backbone interact. energy: -0.831 local terms energy: -350.864422 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -88.757 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1122.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.649804 (E_RNA) where: Base-Base interactions energy: -803.473 where: short stacking energy: -340.872 Base-Backbone interact. energy: -2.452 local terms energy: -322.724469 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -81.532 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -85.075 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1021.367422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.367422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.317530 (E_RNA) where: Base-Base interactions energy: -716.974 where: short stacking energy: -267.867 Base-Backbone interact. energy: -0.928 local terms energy: -304.416330 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -65.771 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1030.644154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.644154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.810129 (E_RNA) where: Base-Base interactions energy: -713.544 where: short stacking energy: -298.803 Base-Backbone interact. energy: -0.621 local terms energy: -322.645833 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -68.756 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -986.753578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.753578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.092917 (E_RNA) where: Base-Base interactions energy: -697.652 where: short stacking energy: -287.205 Base-Backbone interact. energy: -2.024 local terms energy: -291.417107 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -71.823 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -859.126125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.126125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.426341 (E_RNA) where: Base-Base interactions energy: -609.478 where: short stacking energy: -244.637 Base-Backbone interact. energy: 1.059 local terms energy: -254.007693 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1299.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.534714 (E_RNA) where: Base-Base interactions energy: -913.480 where: short stacking energy: -385.297 Base-Backbone interact. energy: -0.370 local terms energy: -386.684710 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -78.886 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -57.061 tors. eta vs tors. theta energy: -100.430 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1297.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.130421 (E_RNA) where: Base-Base interactions energy: -914.506 where: short stacking energy: -379.909 Base-Backbone interact. energy: -1.330 local terms energy: -383.294819 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -85.421 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -107.393 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1234.094597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.094597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.458986 (E_RNA) where: Base-Base interactions energy: -867.561 where: short stacking energy: -390.069 Base-Backbone interact. energy: -0.838 local terms energy: -368.059844 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -102.268 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1214.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.781779 (E_RNA) where: Base-Base interactions energy: -851.558 where: short stacking energy: -375.258 Base-Backbone interact. energy: 0.208 local terms energy: -372.432000 where: bonds (distance) C4'-P energy: -65.727 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -89.366 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -94.242 Dist. restrs. and SS energy: 8.801 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1216.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.060152 (E_RNA) where: Base-Base interactions energy: -849.924 where: short stacking energy: -350.834 Base-Backbone interact. energy: -2.080 local terms energy: -366.056318 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -98.397 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1131.418926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.418926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.580175 (E_RNA) where: Base-Base interactions energy: -811.682 where: short stacking energy: -344.260 Base-Backbone interact. energy: -0.320 local terms energy: -322.578725 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -83.809 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1032.008936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.008936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.038336 (E_RNA) where: Base-Base interactions energy: -719.367 where: short stacking energy: -271.667 Base-Backbone interact. energy: -0.996 local terms energy: -313.675350 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -59.529 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1024.649038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.649038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.889934 (E_RNA) where: Base-Base interactions energy: -750.278 where: short stacking energy: -295.558 Base-Backbone interact. energy: -1.114 local terms energy: -275.497724 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -70.556 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1002.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.664249 (E_RNA) where: Base-Base interactions energy: -713.398 where: short stacking energy: -297.273 Base-Backbone interact. energy: 0.395 local terms energy: -296.661300 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -79.684 Dist. restrs. and SS energy: 6.791 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -857.416952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.416952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.815691 (E_RNA) where: Base-Base interactions energy: -591.404 where: short stacking energy: -221.077 Base-Backbone interact. energy: 3.154 local terms energy: -271.566410 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -66.999 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -36.252 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1310.579736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.579736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.866253 (E_RNA) where: Base-Base interactions energy: -904.498 where: short stacking energy: -401.717 Base-Backbone interact. energy: -0.596 local terms energy: -406.772409 where: bonds (distance) C4'-P energy: -70.572 bonds (distance) P-C4' energy: -77.381 flat angles C4'-P-C4' energy: -90.035 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -107.252 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1307.613516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.613516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.512986 (E_RNA) where: Base-Base interactions energy: -912.162 where: short stacking energy: -386.771 Base-Backbone interact. energy: -2.849 local terms energy: -393.502199 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -82.209 flat angles C4'-P-C4' energy: -78.642 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -101.741 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1260.281158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.151095 (E_RNA) where: Base-Base interactions energy: -884.131 where: short stacking energy: -391.257 Base-Backbone interact. energy: -1.355 local terms energy: -376.665136 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -80.366 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -104.649 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1186.428687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.428687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.309796 (E_RNA) where: Base-Base interactions energy: -819.772 where: short stacking energy: -342.683 Base-Backbone interact. energy: -0.668 local terms energy: -371.869320 where: bonds (distance) C4'-P energy: -71.109 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -85.051 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -90.184 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1173.559697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.559697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.715553 (E_RNA) where: Base-Base interactions energy: -840.899 where: short stacking energy: -349.915 Base-Backbone interact. energy: 0.387 local terms energy: -337.203280 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -76.415 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -87.411 Dist. restrs. and SS energy: 4.156 (S_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: 22 Temperature: 1.150000 Total energy: -1153.487517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.487517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.375248 (E_RNA) where: Base-Base interactions energy: -825.137 where: short stacking energy: -348.174 Base-Backbone interact. energy: -2.010 local terms energy: -329.228807 where: bonds (distance) C4'-P energy: -66.740 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -85.406 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1051.000725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.000725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.075551 (E_RNA) where: Base-Base interactions energy: -757.973 where: short stacking energy: -315.911 Base-Backbone interact. energy: -1.103 local terms energy: -295.999748 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 4.075 (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: 22 Temperature: 1.250000 Total energy: -1013.936518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.936518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.227436 (E_RNA) where: Base-Base interactions energy: -735.687 where: short stacking energy: -301.438 Base-Backbone interact. energy: 6.090 local terms energy: -285.630348 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -62.995 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: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1012.295738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.295738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.700167 (E_RNA) where: Base-Base interactions energy: -714.711 where: short stacking energy: -304.629 Base-Backbone interact. energy: 0.646 local terms energy: -305.635080 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 7.404 (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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -923.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.962346 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -250.196 Base-Backbone interact. energy: 3.295 local terms energy: -290.969060 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1322.266190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.266190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.015198 (E_RNA) where: Base-Base interactions energy: -918.854 where: short stacking energy: -403.267 Base-Backbone interact. energy: -1.872 local terms energy: -402.288900 where: bonds (distance) C4'-P energy: -74.833 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -86.641 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -113.795 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1317.858228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.858228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.226166 (E_RNA) where: Base-Base interactions energy: -939.783 where: short stacking energy: -400.689 Base-Backbone interact. energy: -2.278 local terms energy: -377.165146 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -74.360 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -108.772 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1238.403003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.403003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.021926 (E_RNA) where: Base-Base interactions energy: -881.114 where: short stacking energy: -367.870 Base-Backbone interact. energy: -3.294 local terms energy: -355.613160 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -71.516 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -94.701 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1194.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.994020 (E_RNA) where: Base-Base interactions energy: -850.011 where: short stacking energy: -362.950 Base-Backbone interact. energy: -0.068 local terms energy: -347.914916 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -90.386 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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1221.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.807931 (E_RNA) where: Base-Base interactions energy: -863.002 where: short stacking energy: -363.056 Base-Backbone interact. energy: 2.001 local terms energy: -367.807210 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -96.757 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1101.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.194759 (E_RNA) where: Base-Base interactions energy: -741.069 where: short stacking energy: -308.816 Base-Backbone interact. energy: -1.188 local terms energy: -360.937989 where: bonds (distance) C4'-P energy: -75.411 bonds (distance) P-C4' energy: -73.365 flat angles C4'-P-C4' energy: -71.601 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -80.579 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1108.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.918395 (E_RNA) where: Base-Base interactions energy: -793.658 where: short stacking energy: -316.629 Base-Backbone interact. energy: 0.269 local terms energy: -316.529835 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -71.738 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -79.770 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1010.989149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.989149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.831500 (E_RNA) where: Base-Base interactions energy: -722.293 where: short stacking energy: -288.325 Base-Backbone interact. energy: 1.095 local terms energy: -291.633757 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -74.851 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -61.718 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -986.572770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.572770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.380649 (E_RNA) where: Base-Base interactions energy: -688.391 where: short stacking energy: -277.101 Base-Backbone interact. energy: -1.672 local terms energy: -300.316895 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -79.557 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -65.812 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -860.063033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.063033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.029687 (E_RNA) where: Base-Base interactions energy: -611.375 where: short stacking energy: -236.842 Base-Backbone interact. energy: 3.103 local terms energy: -253.756987 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -61.853 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -50.577 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1346.015677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.324997 (E_RNA) where: Base-Base interactions energy: -958.214 where: short stacking energy: -405.207 Base-Backbone interact. energy: -1.393 local terms energy: -387.717532 where: bonds (distance) C4'-P energy: -77.913 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -78.845 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -114.074 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1279.418699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.418699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.287820 (E_RNA) where: Base-Base interactions energy: -887.487 where: short stacking energy: -393.306 Base-Backbone interact. energy: -1.613 local terms energy: -391.187697 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -71.153 flat angles C4'-P-C4' energy: -84.217 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -103.469 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1234.268568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.268568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.674098 (E_RNA) where: Base-Base interactions energy: -858.907 where: short stacking energy: -362.782 Base-Backbone interact. energy: -3.090 local terms energy: -373.677773 where: bonds (distance) C4'-P energy: -86.053 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -75.530 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1206.188598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.188598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.693803 (E_RNA) where: Base-Base interactions energy: -858.742 where: short stacking energy: -352.117 Base-Backbone interact. energy: 1.690 local terms energy: -352.642200 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -95.025 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1189.603587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.603587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.182052 (E_RNA) where: Base-Base interactions energy: -827.832 where: short stacking energy: -351.802 Base-Backbone interact. energy: 2.180 local terms energy: -370.530346 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -81.724 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1114.076495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.076495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.325736 (E_RNA) where: Base-Base interactions energy: -764.851 where: short stacking energy: -298.601 Base-Backbone interact. energy: -1.600 local terms energy: -348.874777 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -81.904 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -76.692 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1093.798195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.798195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.545754 (E_RNA) where: Base-Base interactions energy: -766.732 where: short stacking energy: -314.431 Base-Backbone interact. energy: -3.390 local terms energy: -325.424593 where: bonds (distance) C4'-P energy: -72.216 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -73.107 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -77.089 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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1013.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.141858 (E_RNA) where: Base-Base interactions energy: -703.730 where: short stacking energy: -288.077 Base-Backbone interact. energy: 1.752 local terms energy: -313.163668 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -74.257 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -993.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.241626 (E_RNA) where: Base-Base interactions energy: -705.391 where: short stacking energy: -281.464 Base-Backbone interact. energy: -0.457 local terms energy: -289.393572 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -72.165 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -62.271 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: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -852.607772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.607772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.384562 (E_RNA) where: Base-Base interactions energy: -591.268 where: short stacking energy: -231.656 Base-Backbone interact. energy: 0.996 local terms energy: -269.112442 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -68.527 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1342.652716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.652716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.378583 (E_RNA) where: Base-Base interactions energy: -928.505 where: short stacking energy: -388.171 Base-Backbone interact. energy: -2.462 local terms energy: -413.410980 where: bonds (distance) C4'-P energy: -80.854 bonds (distance) P-C4' energy: -83.537 flat angles C4'-P-C4' energy: -90.146 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -106.749 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1277.836200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.836200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.607883 (E_RNA) where: Base-Base interactions energy: -889.447 where: short stacking energy: -378.868 Base-Backbone interact. energy: -0.027 local terms energy: -389.133532 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -98.121 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1236.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.887862 (E_RNA) where: Base-Base interactions energy: -881.439 where: short stacking energy: -372.385 Base-Backbone interact. energy: -2.090 local terms energy: -354.358517 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -95.350 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1213.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.804328 (E_RNA) where: Base-Base interactions energy: -862.645 where: short stacking energy: -339.821 Base-Backbone interact. energy: -2.129 local terms energy: -351.030050 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -83.905 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -88.641 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1184.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.881217 (E_RNA) where: Base-Base interactions energy: -833.498 where: short stacking energy: -348.184 Base-Backbone interact. energy: 4.023 local terms energy: -361.406702 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -75.678 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -101.610 Dist. restrs. and SS energy: 6.494 (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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1119.023302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.023302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.624962 (E_RNA) where: Base-Base interactions energy: -790.289 where: short stacking energy: -332.498 Base-Backbone interact. energy: -1.040 local terms energy: -329.295745 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -92.101 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1073.778269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.778269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.958958 (E_RNA) where: Base-Base interactions energy: -742.025 where: short stacking energy: -314.512 Base-Backbone interact. energy: -2.228 local terms energy: -332.705517 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -76.375 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1008.882658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.955647 (E_RNA) where: Base-Base interactions energy: -725.418 where: short stacking energy: -282.392 Base-Backbone interact. energy: 3.700 local terms energy: -289.237572 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -972.670021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.670021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.770024 (E_RNA) where: Base-Base interactions energy: -655.442 where: short stacking energy: -271.431 Base-Backbone interact. energy: -1.562 local terms energy: -317.765698 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -81.633 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -67.749 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -884.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.963817 (E_RNA) where: Base-Base interactions energy: -609.479 where: short stacking energy: -235.505 Base-Backbone interact. energy: 0.692 local terms energy: -285.176503 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 9.167 (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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1328.112653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.112653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.121503 (E_RNA) where: Base-Base interactions energy: -932.300 where: short stacking energy: -400.180 Base-Backbone interact. energy: -1.670 local terms energy: -395.152364 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -77.760 flat angles C4'-P-C4' energy: -84.133 flat angles P-C4'-P energy: -54.390 tors. eta vs tors. theta energy: -111.493 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1302.841580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.841580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.260266 (E_RNA) where: Base-Base interactions energy: -915.180 where: short stacking energy: -384.756 Base-Backbone interact. energy: -0.888 local terms energy: -388.191992 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1247.951002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.951002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.180046 (E_RNA) where: Base-Base interactions energy: -889.423 where: short stacking energy: -376.505 Base-Backbone interact. energy: 5.478 local terms energy: -365.235045 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -83.232 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -97.811 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1205.733454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.733454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.099837 (E_RNA) where: Base-Base interactions energy: -851.437 where: short stacking energy: -342.196 Base-Backbone interact. energy: -2.664 local terms energy: -353.998659 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -82.332 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1160.884885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.884885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.309851 (E_RNA) where: Base-Base interactions energy: -818.698 where: short stacking energy: -336.156 Base-Backbone interact. energy: 0.925 local terms energy: -349.537317 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -53.276 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1103.975854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.359603 (E_RNA) where: Base-Base interactions energy: -773.410 where: short stacking energy: -322.771 Base-Backbone interact. energy: -1.828 local terms energy: -332.121784 where: bonds (distance) C4'-P energy: -66.333 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -48.966 tors. eta vs tors. theta energy: -72.206 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1075.719348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.719348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.272302 (E_RNA) where: Base-Base interactions energy: -747.463 where: short stacking energy: -312.133 Base-Backbone interact. energy: -1.091 local terms energy: -328.718238 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -86.557 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1014.214297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.214297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.242331 (E_RNA) where: Base-Base interactions energy: -724.099 where: short stacking energy: -289.212 Base-Backbone interact. energy: 0.533 local terms energy: -292.676279 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -65.631 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -983.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.643256 (E_RNA) where: Base-Base interactions energy: -700.709 where: short stacking energy: -281.224 Base-Backbone interact. energy: 0.890 local terms energy: -285.824448 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -62.984 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: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -865.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.803674 (E_RNA) where: Base-Base interactions energy: -604.669 where: short stacking energy: -251.551 Base-Backbone interact. energy: -1.106 local terms energy: -273.028854 where: bonds (distance) C4'-P energy: -64.939 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 12.929 (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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1350.069882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.069882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.157006 (E_RNA) where: Base-Base interactions energy: -958.578 where: short stacking energy: -397.176 Base-Backbone interact. energy: -2.522 local terms energy: -391.057188 where: bonds (distance) C4'-P energy: -75.857 bonds (distance) P-C4' energy: -77.652 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -106.995 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1263.404467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.404467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.263019 (E_RNA) where: Base-Base interactions energy: -874.634 where: short stacking energy: -385.608 Base-Backbone interact. energy: -1.383 local terms energy: -389.245533 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -83.358 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -100.361 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1282.400359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.400359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.946178 (E_RNA) where: Base-Base interactions energy: -911.500 where: short stacking energy: -377.991 Base-Backbone interact. energy: -0.670 local terms energy: -371.776925 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -79.988 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -101.949 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1212.726929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.726929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.975566 (E_RNA) where: Base-Base interactions energy: -868.938 where: short stacking energy: -368.817 Base-Backbone interact. energy: 0.913 local terms energy: -348.950961 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -92.195 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1154.778706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.778706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.121969 (E_RNA) where: Base-Base interactions energy: -823.699 where: short stacking energy: -356.868 Base-Backbone interact. energy: 2.581 local terms energy: -341.003930 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -68.681 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -44.645 tors. eta vs tors. theta energy: -96.162 Dist. restrs. and SS energy: 7.343 (S_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: 27 Temperature: 1.150000 Total energy: -1111.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.948969 (E_RNA) where: Base-Base interactions energy: -789.416 where: short stacking energy: -321.718 Base-Backbone interact. energy: -2.109 local terms energy: -321.423010 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1098.152593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.152593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.204233 (E_RNA) where: Base-Base interactions energy: -777.367 where: short stacking energy: -309.180 Base-Backbone interact. energy: -0.469 local terms energy: -322.368381 where: bonds (distance) C4'-P energy: -60.782 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -79.643 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -68.936 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1053.809850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.809850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.764051 (E_RNA) where: Base-Base interactions energy: -719.352 where: short stacking energy: -301.761 Base-Backbone interact. energy: -0.814 local terms energy: -335.597806 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -76.243 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -961.817272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.817272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.194100 (E_RNA) where: Base-Base interactions energy: -673.644 where: short stacking energy: -255.934 Base-Backbone interact. energy: -2.615 local terms energy: -286.934848 where: bonds (distance) C4'-P energy: -60.234 bonds (distance) P-C4' energy: -65.991 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -57.809 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -878.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.301727 (E_RNA) where: Base-Base interactions energy: -622.767 where: short stacking energy: -251.101 Base-Backbone interact. energy: -0.959 local terms energy: -262.576497 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1345.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.126458 (E_RNA) where: Base-Base interactions energy: -942.008 where: short stacking energy: -402.251 Base-Backbone interact. energy: -0.558 local terms energy: -403.560676 where: bonds (distance) C4'-P energy: -77.164 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -86.667 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -107.528 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1291.231191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.232059 (E_RNA) where: Base-Base interactions energy: -907.536 where: short stacking energy: -390.325 Base-Backbone interact. energy: 1.486 local terms energy: -386.182066 where: bonds (distance) C4'-P energy: -71.720 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -102.246 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1268.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.587560 (E_RNA) where: Base-Base interactions energy: -875.233 where: short stacking energy: -370.387 Base-Backbone interact. energy: -1.647 local terms energy: -392.707504 where: bonds (distance) C4'-P energy: -74.339 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1225.222425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.470437 (E_RNA) where: Base-Base interactions energy: -881.518 where: short stacking energy: -377.671 Base-Backbone interact. energy: 0.374 local terms energy: -345.326447 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -72.916 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -88.188 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1168.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.266876 (E_RNA) where: Base-Base interactions energy: -833.385 where: short stacking energy: -338.109 Base-Backbone interact. energy: -2.208 local terms energy: -341.674320 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 8.559 (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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1074.681748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.681748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.862929 (E_RNA) where: Base-Base interactions energy: -751.894 where: short stacking energy: -307.598 Base-Backbone interact. energy: 2.489 local terms energy: -326.456995 where: bonds (distance) C4'-P energy: -69.703 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -69.748 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1104.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.784814 (E_RNA) where: Base-Base interactions energy: -772.337 where: short stacking energy: -299.546 Base-Backbone interact. energy: -1.614 local terms energy: -330.834657 where: bonds (distance) C4'-P energy: -65.326 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1099.799113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.799113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.160866 (E_RNA) where: Base-Base interactions energy: -764.376 where: short stacking energy: -319.297 Base-Backbone interact. energy: 1.960 local terms energy: -338.744254 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -92.058 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -960.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.275701 (E_RNA) where: Base-Base interactions energy: -686.523 where: short stacking energy: -279.383 Base-Backbone interact. energy: 9.516 local terms energy: -285.269023 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -72.867 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -48.640 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -873.571734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.571734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.853015 (E_RNA) where: Base-Base interactions energy: -613.397 where: short stacking energy: -231.429 Base-Backbone interact. energy: -1.373 local terms energy: -267.082479 where: bonds (distance) C4'-P energy: -70.548 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 8.281 (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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1359.924763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.924763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.670717 (E_RNA) where: Base-Base interactions energy: -963.155 where: short stacking energy: -399.387 Base-Backbone interact. energy: -1.555 local terms energy: -395.960610 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -71.340 flat angles C4'-P-C4' energy: -88.566 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -110.318 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1275.706034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.706034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.578301 (E_RNA) where: Base-Base interactions energy: -906.264 where: short stacking energy: -395.032 Base-Backbone interact. energy: -0.700 local terms energy: -369.613989 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -84.155 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -100.138 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1283.482627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.482627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.039718 (E_RNA) where: Base-Base interactions energy: -900.636 where: short stacking energy: -370.331 Base-Backbone interact. energy: 0.157 local terms energy: -384.561073 where: bonds (distance) C4'-P energy: -73.790 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -85.721 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -100.606 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1199.116766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.116766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.887126 (E_RNA) where: Base-Base interactions energy: -862.588 where: short stacking energy: -370.253 Base-Backbone interact. energy: -1.266 local terms energy: -342.032463 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -96.243 Dist. restrs. and SS energy: 6.770 (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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1211.647028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.647028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.198822 (E_RNA) where: Base-Base interactions energy: -858.197 where: short stacking energy: -370.650 Base-Backbone interact. energy: 0.262 local terms energy: -355.264391 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -70.670 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -88.209 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1131.635442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.635442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.161798 (E_RNA) where: Base-Base interactions energy: -805.415 where: short stacking energy: -339.520 Base-Backbone interact. energy: -1.714 local terms energy: -327.032474 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -43.369 tors. eta vs tors. theta energy: -91.673 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1080.302888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.302888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.866511 (E_RNA) where: Base-Base interactions energy: -759.496 where: short stacking energy: -298.908 Base-Backbone interact. energy: 0.660 local terms energy: -324.031107 where: bonds (distance) C4'-P energy: -60.449 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -57.442 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: 2.564 (S_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: 29 Temperature: 1.250000 Total energy: -1048.835064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.835064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.156723 (E_RNA) where: Base-Base interactions energy: -736.124 where: short stacking energy: -299.298 Base-Backbone interact. energy: -1.036 local terms energy: -312.997267 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -76.967 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -955.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.784339 (E_RNA) where: Base-Base interactions energy: -682.757 where: short stacking energy: -279.005 Base-Backbone interact. energy: 5.607 local terms energy: -280.634341 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -66.489 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: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -879.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.896922 (E_RNA) where: Base-Base interactions energy: -586.832 where: short stacking energy: -241.721 Base-Backbone interact. energy: -2.330 local terms energy: -303.734796 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 12.903 (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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1321.107433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.107433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.302245 (E_RNA) where: Base-Base interactions energy: -934.560 where: short stacking energy: -398.338 Base-Backbone interact. energy: 0.473 local terms energy: -388.215819 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -87.588 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -105.780 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1258.583791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.583791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.493469 (E_RNA) where: Base-Base interactions energy: -889.977 where: short stacking energy: -369.688 Base-Backbone interact. energy: -2.778 local terms energy: -367.739005 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -58.012 tors. eta vs tors. theta energy: -89.754 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1284.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.300216 (E_RNA) where: Base-Base interactions energy: -909.801 where: short stacking energy: -376.110 Base-Backbone interact. energy: -1.936 local terms energy: -374.562345 where: bonds (distance) C4'-P energy: -77.807 bonds (distance) P-C4' energy: -69.757 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -98.749 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1240.617261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.617261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.209584 (E_RNA) where: Base-Base interactions energy: -878.925 where: short stacking energy: -363.009 Base-Backbone interact. energy: 0.402 local terms energy: -368.686559 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -78.016 flat angles C4'-P-C4' energy: -82.131 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -97.229 Dist. restrs. and SS energy: 6.592 (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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1142.921535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.921535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.904174 (E_RNA) where: Base-Base interactions energy: -788.670 where: short stacking energy: -328.651 Base-Backbone interact. energy: 0.192 local terms energy: -356.426273 where: bonds (distance) C4'-P energy: -72.512 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -91.811 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1152.908291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.908291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.200037 (E_RNA) where: Base-Base interactions energy: -813.988 where: short stacking energy: -312.956 Base-Backbone interact. energy: -2.567 local terms energy: -337.644868 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -77.719 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: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1072.274284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.274284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.381315 (E_RNA) where: Base-Base interactions energy: -742.055 where: short stacking energy: -293.841 Base-Backbone interact. energy: 0.455 local terms energy: -332.781620 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -82.207 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1039.265678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.265678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.471004 (E_RNA) where: Base-Base interactions energy: -734.258 where: short stacking energy: -303.837 Base-Backbone interact. energy: -0.231 local terms energy: -306.981885 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -976.476086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.476086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.256896 (E_RNA) where: Base-Base interactions energy: -699.420 where: short stacking energy: -293.924 Base-Backbone interact. energy: 0.846 local terms energy: -285.683328 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -63.737 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -904.299291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.336609 (E_RNA) where: Base-Base interactions energy: -666.396 where: short stacking energy: -263.112 Base-Backbone interact. energy: 0.102 local terms energy: -240.042125 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -56.266 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1315.087404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.087404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.145600 (E_RNA) where: Base-Base interactions energy: -927.768 where: short stacking energy: -397.244 Base-Backbone interact. energy: 0.970 local terms energy: -389.347342 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -80.256 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -107.901 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1292.344130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.344130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.122396 (E_RNA) where: Base-Base interactions energy: -891.811 where: short stacking energy: -379.517 Base-Backbone interact. energy: -0.172 local terms energy: -402.139655 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -84.353 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -58.613 tors. eta vs tors. theta energy: -99.063 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1230.893541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.893541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.993022 (E_RNA) where: Base-Base interactions energy: -867.005 where: short stacking energy: -368.108 Base-Backbone interact. energy: -1.590 local terms energy: -364.398668 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -93.037 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1206.105647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.105647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.073964 (E_RNA) where: Base-Base interactions energy: -869.781 where: short stacking energy: -350.650 Base-Backbone interact. energy: -1.306 local terms energy: -343.986901 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -86.811 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: 8.968 (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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1144.248256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.248256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.659828 (E_RNA) where: Base-Base interactions energy: -804.549 where: short stacking energy: -346.327 Base-Backbone interact. energy: -0.943 local terms energy: -340.167276 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -84.073 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -91.381 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1103.074099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.074099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.477986 (E_RNA) where: Base-Base interactions energy: -778.898 where: short stacking energy: -332.325 Base-Backbone interact. energy: -0.686 local terms energy: -324.893958 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -76.480 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -81.617 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1137.536784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.536784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.971849 (E_RNA) where: Base-Base interactions energy: -800.292 where: short stacking energy: -317.943 Base-Backbone interact. energy: 0.561 local terms energy: -340.240485 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -66.535 flat angles C4'-P-C4' energy: -70.388 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -78.782 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1023.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.405495 (E_RNA) where: Base-Base interactions energy: -706.074 where: short stacking energy: -286.973 Base-Backbone interact. energy: -1.179 local terms energy: -318.152348 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -78.008 flat angles C4'-P-C4' energy: -74.574 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -989.428990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.428990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.335690 (E_RNA) where: Base-Base interactions energy: -717.329 where: short stacking energy: -291.640 Base-Backbone interact. energy: -0.792 local terms energy: -274.215241 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -63.835 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -59.227 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -935.349840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.349840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.598840 (E_RNA) where: Base-Base interactions energy: -653.230 where: short stacking energy: -267.738 Base-Backbone interact. energy: 0.254 local terms energy: -284.623484 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1313.295467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.295467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.879149 (E_RNA) where: Base-Base interactions energy: -921.669 where: short stacking energy: -396.655 Base-Backbone interact. energy: -1.396 local terms energy: -391.813651 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -89.359 flat angles P-C4'-P energy: -63.552 tors. eta vs tors. theta energy: -97.760 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1293.286847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.286847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.374969 (E_RNA) where: Base-Base interactions energy: -900.581 where: short stacking energy: -399.191 Base-Backbone interact. energy: -1.645 local terms energy: -392.148189 where: bonds (distance) C4'-P energy: -66.065 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -83.745 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -114.877 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1230.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.596013 (E_RNA) where: Base-Base interactions energy: -890.923 where: short stacking energy: -373.038 Base-Backbone interact. energy: -1.344 local terms energy: -340.329534 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -76.736 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -91.696 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1222.417883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.417883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.142061 (E_RNA) where: Base-Base interactions energy: -857.583 where: short stacking energy: -361.420 Base-Backbone interact. energy: -0.161 local terms energy: -371.398357 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -102.113 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1158.562272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.562272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.931808 (E_RNA) where: Base-Base interactions energy: -812.822 where: short stacking energy: -327.426 Base-Backbone interact. energy: -1.068 local terms energy: -347.042062 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -77.848 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -94.170 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1134.740787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.740787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.674454 (E_RNA) where: Base-Base interactions energy: -805.642 where: short stacking energy: -327.510 Base-Backbone interact. energy: 0.469 local terms energy: -331.500983 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1114.550910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.550910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.450852 (E_RNA) where: Base-Base interactions energy: -791.193 where: short stacking energy: -332.390 Base-Backbone interact. energy: -0.601 local terms energy: -323.655926 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -85.221 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1038.816285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.816285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.020379 (E_RNA) where: Base-Base interactions energy: -723.396 where: short stacking energy: -294.204 Base-Backbone interact. energy: 6.145 local terms energy: -324.770178 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -81.244 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1006.343392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.343392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.018058 (E_RNA) where: Base-Base interactions energy: -699.500 where: short stacking energy: -277.997 Base-Backbone interact. energy: -0.882 local terms energy: -308.636449 where: bonds (distance) C4'-P energy: -62.852 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -74.926 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -943.785119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.785119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.062538 (E_RNA) where: Base-Base interactions energy: -668.793 where: short stacking energy: -262.822 Base-Backbone interact. energy: 6.412 local terms energy: -284.681129 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -69.412 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -58.926 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1321.385663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.385663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.819244 (E_RNA) where: Base-Base interactions energy: -923.522 where: short stacking energy: -390.526 Base-Backbone interact. energy: 0.468 local terms energy: -399.766132 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -71.366 flat angles C4'-P-C4' energy: -93.980 flat angles P-C4'-P energy: -61.936 tors. eta vs tors. theta energy: -99.527 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1310.981882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.981882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.211450 (E_RNA) where: Base-Base interactions energy: -917.675 where: short stacking energy: -401.345 Base-Backbone interact. energy: -3.101 local terms energy: -391.435436 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -77.357 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -55.463 tors. eta vs tors. theta energy: -110.699 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1246.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.728008 (E_RNA) where: Base-Base interactions energy: -876.365 where: short stacking energy: -375.316 Base-Backbone interact. energy: 0.615 local terms energy: -372.978168 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -78.497 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -92.610 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1233.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.289137 (E_RNA) where: Base-Base interactions energy: -851.051 where: short stacking energy: -345.246 Base-Backbone interact. energy: -1.071 local terms energy: -386.167227 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -76.402 flat angles C4'-P-C4' energy: -79.485 flat angles P-C4'-P energy: -64.221 tors. eta vs tors. theta energy: -94.077 Dist. restrs. and SS energy: 5.075 (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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1112.380731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.380731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.037439 (E_RNA) where: Base-Base interactions energy: -801.619 where: short stacking energy: -346.921 Base-Backbone interact. energy: -1.261 local terms energy: -313.156589 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -79.633 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1130.737175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.737175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.797000 (E_RNA) where: Base-Base interactions energy: -795.222 where: short stacking energy: -345.161 Base-Backbone interact. energy: -2.233 local terms energy: -334.341966 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1073.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.895816 (E_RNA) where: Base-Base interactions energy: -745.107 where: short stacking energy: -287.517 Base-Backbone interact. energy: -1.619 local terms energy: -328.169955 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -73.777 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1042.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.449720 (E_RNA) where: Base-Base interactions energy: -727.773 where: short stacking energy: -307.482 Base-Backbone interact. energy: 1.400 local terms energy: -317.077102 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1011.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.930423 (E_RNA) where: Base-Base interactions energy: -701.357 where: short stacking energy: -289.363 Base-Backbone interact. energy: 0.916 local terms energy: -312.489728 where: bonds (distance) C4'-P energy: -59.760 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -68.015 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -893.887611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.887611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.138558 (E_RNA) where: Base-Base interactions energy: -647.151 where: short stacking energy: -255.705 Base-Backbone interact. energy: 2.179 local terms energy: -252.166693 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -71.719 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1317.529611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.529611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.516248 (E_RNA) where: Base-Base interactions energy: -923.748 where: short stacking energy: -396.567 Base-Backbone interact. energy: 0.362 local terms energy: -395.130792 where: bonds (distance) C4'-P energy: -70.958 bonds (distance) P-C4' energy: -77.300 flat angles C4'-P-C4' energy: -81.625 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -106.602 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1301.695340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.695340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.950273 (E_RNA) where: Base-Base interactions energy: -913.051 where: short stacking energy: -378.004 Base-Backbone interact. energy: -1.679 local terms energy: -388.219848 where: bonds (distance) C4'-P energy: -82.334 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -84.596 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -92.695 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1283.719843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.719843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.925371 (E_RNA) where: Base-Base interactions energy: -909.319 where: short stacking energy: -354.080 Base-Backbone interact. energy: -2.477 local terms energy: -374.130210 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -62.946 tors. eta vs tors. theta energy: -94.398 Dist. restrs. and SS energy: 2.206 (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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1206.903513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.903513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.647064 (E_RNA) where: Base-Base interactions energy: -870.948 where: short stacking energy: -373.222 Base-Backbone interact. energy: -0.106 local terms energy: -347.592979 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1175.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.207043 (E_RNA) where: Base-Base interactions energy: -835.210 where: short stacking energy: -349.549 Base-Backbone interact. energy: -0.912 local terms energy: -341.085735 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1089.071129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.071129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.492109 (E_RNA) where: Base-Base interactions energy: -767.943 where: short stacking energy: -323.064 Base-Backbone interact. energy: -1.860 local terms energy: -321.688404 where: bonds (distance) C4'-P energy: -62.915 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -69.669 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1071.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.887153 (E_RNA) where: Base-Base interactions energy: -764.702 where: short stacking energy: -313.866 Base-Backbone interact. energy: 2.982 local terms energy: -311.167070 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -83.116 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1049.036225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.036225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.971350 (E_RNA) where: Base-Base interactions energy: -717.183 where: short stacking energy: -296.198 Base-Backbone interact. energy: -1.306 local terms energy: -332.482227 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -56.767 tors. eta vs tors. theta energy: -79.374 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -984.238744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.238744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.686571 (E_RNA) where: Base-Base interactions energy: -699.178 where: short stacking energy: -281.802 Base-Backbone interact. energy: -1.452 local terms energy: -288.055860 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -941.700145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.700145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.662742 (E_RNA) where: Base-Base interactions energy: -687.180 where: short stacking energy: -263.755 Base-Backbone interact. energy: -1.012 local terms energy: -258.471236 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -62.525 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -56.398 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1344.026772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.026772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.162468 (E_RNA) where: Base-Base interactions energy: -940.378 where: short stacking energy: -403.734 Base-Backbone interact. energy: -0.148 local terms energy: -405.636644 where: bonds (distance) C4'-P energy: -71.874 bonds (distance) P-C4' energy: -87.494 flat angles C4'-P-C4' energy: -86.758 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -111.913 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1310.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.331296 (E_RNA) where: Base-Base interactions energy: -924.726 where: short stacking energy: -377.859 Base-Backbone interact. energy: -3.245 local terms energy: -386.360231 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -50.733 tors. eta vs tors. theta energy: -100.065 Dist. restrs. and SS energy: 3.597 (S_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: 35 Temperature: 1.000000 Total energy: -1279.053094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.053094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.809906 (E_RNA) where: Base-Base interactions energy: -899.794 where: short stacking energy: -360.299 Base-Backbone interact. energy: -1.755 local terms energy: -378.260011 where: bonds (distance) C4'-P energy: -66.073 bonds (distance) P-C4' energy: -86.920 flat angles C4'-P-C4' energy: -87.468 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -84.286 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1229.350283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.350283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.179542 (E_RNA) where: Base-Base interactions energy: -879.453 where: short stacking energy: -362.527 Base-Backbone interact. energy: 1.242 local terms energy: -357.968717 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -98.147 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1178.829585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.829585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.940854 (E_RNA) where: Base-Base interactions energy: -834.734 where: short stacking energy: -326.350 Base-Backbone interact. energy: -1.027 local terms energy: -344.180110 where: bonds (distance) C4'-P energy: -77.108 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -54.202 tors. eta vs tors. theta energy: -82.282 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1112.552912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.552912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.457133 (E_RNA) where: Base-Base interactions energy: -773.315 where: short stacking energy: -328.675 Base-Backbone interact. energy: -1.815 local terms energy: -339.326557 where: bonds (distance) C4'-P energy: -70.596 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -77.233 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1077.608248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.608248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.415659 (E_RNA) where: Base-Base interactions energy: -754.993 where: short stacking energy: -319.810 Base-Backbone interact. energy: -1.455 local terms energy: -322.967651 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -81.419 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1045.672128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.651826 (E_RNA) where: Base-Base interactions energy: -755.511 where: short stacking energy: -313.507 Base-Backbone interact. energy: -0.242 local terms energy: -292.898955 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -74.934 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -71.993 Dist. restrs. and SS energy: 2.980 (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: 35 Temperature: 1.300000 Total energy: -958.049783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.049783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.691374 (E_RNA) where: Base-Base interactions energy: -688.873 where: short stacking energy: -273.929 Base-Backbone interact. energy: -0.740 local terms energy: -270.078401 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -68.563 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -866.919563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.919563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.436248 (E_RNA) where: Base-Base interactions energy: -614.911 where: short stacking energy: -234.130 Base-Backbone interact. energy: 2.661 local terms energy: -257.186443 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -71.655 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -37.828 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1331.582469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.202290 (E_RNA) where: Base-Base interactions energy: -933.945 where: short stacking energy: -401.820 Base-Backbone interact. energy: -1.466 local terms energy: -397.791359 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -81.734 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -111.728 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1312.606491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.606491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.690271 (E_RNA) where: Base-Base interactions energy: -940.677 where: short stacking energy: -389.402 Base-Backbone interact. energy: -2.869 local terms energy: -372.143760 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -83.456 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -102.369 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1294.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.911393 (E_RNA) where: Base-Base interactions energy: -912.013 where: short stacking energy: -389.352 Base-Backbone interact. energy: -1.913 local terms energy: -381.985408 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -100.541 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1218.569103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.569103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.507466 (E_RNA) where: Base-Base interactions energy: -859.257 where: short stacking energy: -381.432 Base-Backbone interact. energy: -1.603 local terms energy: -365.647478 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -66.241 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -102.607 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1192.459239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.459239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.483982 (E_RNA) where: Base-Base interactions energy: -849.748 where: short stacking energy: -362.690 Base-Backbone interact. energy: 1.072 local terms energy: -345.807624 where: bonds (distance) C4'-P energy: -66.542 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -78.675 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -84.608 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1098.998664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.998664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.785653 (E_RNA) where: Base-Base interactions energy: -768.160 where: short stacking energy: -313.077 Base-Backbone interact. energy: -0.372 local terms energy: -332.253060 where: bonds (distance) C4'-P energy: -73.036 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -57.257 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1049.330171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.330171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.098757 (E_RNA) where: Base-Base interactions energy: -725.669 where: short stacking energy: -302.525 Base-Backbone interact. energy: -0.727 local terms energy: -324.702367 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -72.266 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -73.155 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1014.515215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.515215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.402118 (E_RNA) where: Base-Base interactions energy: -707.310 where: short stacking energy: -282.583 Base-Backbone interact. energy: -0.796 local terms energy: -309.295542 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -73.679 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -73.738 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -970.349131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.349131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.406790 (E_RNA) where: Base-Base interactions energy: -676.106 where: short stacking energy: -280.700 Base-Backbone interact. energy: 0.680 local terms energy: -297.980239 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 3.058 (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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -939.013367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.013367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.153374 (E_RNA) where: Base-Base interactions energy: -683.999 where: short stacking energy: -260.189 Base-Backbone interact. energy: -1.288 local terms energy: -255.866597 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -48.592 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1346.683600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.683600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.233979 (E_RNA) where: Base-Base interactions energy: -938.652 where: short stacking energy: -388.063 Base-Backbone interact. energy: -1.585 local terms energy: -407.996906 where: bonds (distance) C4'-P energy: -73.228 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -86.863 flat angles P-C4'-P energy: -54.728 tors. eta vs tors. theta energy: -113.637 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1316.719767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.719767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.303777 (E_RNA) where: Base-Base interactions energy: -931.572 where: short stacking energy: -373.932 Base-Backbone interact. energy: -1.497 local terms energy: -387.234358 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -74.950 flat angles C4'-P-C4' energy: -88.810 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -106.611 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1260.021631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.021631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.929692 (E_RNA) where: Base-Base interactions energy: -891.193 where: short stacking energy: -370.943 Base-Backbone interact. energy: 0.058 local terms energy: -369.794384 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -94.178 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1221.810481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.044078 (E_RNA) where: Base-Base interactions energy: -852.412 where: short stacking energy: -359.123 Base-Backbone interact. energy: -2.143 local terms energy: -376.489371 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -83.689 flat angles C4'-P-C4' energy: -76.148 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: 9.234 (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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1202.663388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.663388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.903979 (E_RNA) where: Base-Base interactions energy: -840.569 where: short stacking energy: -366.042 Base-Backbone interact. energy: -1.796 local terms energy: -361.539060 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -48.559 tors. eta vs tors. theta energy: -96.008 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1106.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.011542 (E_RNA) where: Base-Base interactions energy: -789.316 where: short stacking energy: -328.307 Base-Backbone interact. energy: -2.371 local terms energy: -316.324347 where: bonds (distance) C4'-P energy: -63.341 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -73.839 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1081.004452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.004452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.567462 (E_RNA) where: Base-Base interactions energy: -764.912 where: short stacking energy: -339.161 Base-Backbone interact. energy: -0.130 local terms energy: -318.525732 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -90.802 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1047.566613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.566613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.843232 (E_RNA) where: Base-Base interactions energy: -735.526 where: short stacking energy: -301.043 Base-Backbone interact. energy: 1.206 local terms energy: -314.523340 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -63.227 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -75.450 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -958.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.731852 (E_RNA) where: Base-Base interactions energy: -663.220 where: short stacking energy: -272.612 Base-Backbone interact. energy: 1.055 local terms energy: -297.566307 where: bonds (distance) C4'-P energy: -67.658 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -65.672 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -937.676358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.676358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.943967 (E_RNA) where: Base-Base interactions energy: -643.018 where: short stacking energy: -268.356 Base-Backbone interact. energy: -0.764 local terms energy: -295.161829 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1340.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.728000 (E_RNA) where: Base-Base interactions energy: -944.531 where: short stacking energy: -400.245 Base-Backbone interact. energy: -0.790 local terms energy: -396.407182 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -82.537 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -103.503 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1327.847368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.847368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.951845 (E_RNA) where: Base-Base interactions energy: -957.659 where: short stacking energy: -402.538 Base-Backbone interact. energy: -3.445 local terms energy: -368.847048 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -105.860 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1237.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.849811 (E_RNA) where: Base-Base interactions energy: -878.475 where: short stacking energy: -351.336 Base-Backbone interact. energy: -1.022 local terms energy: -366.353287 where: bonds (distance) C4'-P energy: -79.699 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -79.492 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -91.752 Dist. restrs. and SS energy: 8.699 (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: 38 Temperature: 1.050000 Total energy: -1230.740517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.740517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.842100 (E_RNA) where: Base-Base interactions energy: -865.669 where: short stacking energy: -351.618 Base-Backbone interact. energy: -0.903 local terms energy: -365.270873 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -74.890 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -58.708 tors. eta vs tors. theta energy: -84.559 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1210.654460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.654460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.297336 (E_RNA) where: Base-Base interactions energy: -845.466 where: short stacking energy: -356.216 Base-Backbone interact. energy: -2.155 local terms energy: -364.675583 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -98.341 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1115.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.843765 (E_RNA) where: Base-Base interactions energy: -800.618 where: short stacking energy: -339.274 Base-Backbone interact. energy: -1.456 local terms energy: -314.769637 where: bonds (distance) C4'-P energy: -56.179 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1088.665822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.665822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.693080 (E_RNA) where: Base-Base interactions energy: -769.762 where: short stacking energy: -330.991 Base-Backbone interact. energy: -2.081 local terms energy: -317.850175 where: bonds (distance) C4'-P energy: -61.733 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -71.354 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -74.638 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1023.524235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.524235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.119380 (E_RNA) where: Base-Base interactions energy: -739.695 where: short stacking energy: -291.169 Base-Backbone interact. energy: 0.180 local terms energy: -286.604861 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -45.780 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -966.245236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.245236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.063771 (E_RNA) where: Base-Base interactions energy: -671.022 where: short stacking energy: -272.991 Base-Backbone interact. energy: -0.848 local terms energy: -296.193186 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -892.083273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.083273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.703804 (E_RNA) where: Base-Base interactions energy: -631.294 where: short stacking energy: -256.914 Base-Backbone interact. energy: -0.547 local terms energy: -261.862744 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1326.139176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.139176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.634398 (E_RNA) where: Base-Base interactions energy: -923.006 where: short stacking energy: -405.412 Base-Backbone interact. energy: -1.545 local terms energy: -403.083996 where: bonds (distance) C4'-P energy: -82.170 bonds (distance) P-C4' energy: -79.232 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -110.209 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1312.504840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.504840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.732085 (E_RNA) where: Base-Base interactions energy: -945.483 where: short stacking energy: -392.146 Base-Backbone interact. energy: 4.395 local terms energy: -373.643372 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -53.870 tors. eta vs tors. theta energy: -97.952 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1269.148094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.148094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.579497 (E_RNA) where: Base-Base interactions energy: -876.048 where: short stacking energy: -371.498 Base-Backbone interact. energy: -0.751 local terms energy: -394.780416 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -80.085 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -107.050 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1257.134199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.134199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.789608 (E_RNA) where: Base-Base interactions energy: -885.909 where: short stacking energy: -373.863 Base-Backbone interact. energy: -0.132 local terms energy: -372.747901 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -98.324 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: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1207.699307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.699307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.089292 (E_RNA) where: Base-Base interactions energy: -869.614 where: short stacking energy: -359.404 Base-Backbone interact. energy: -0.306 local terms energy: -339.169470 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -91.640 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1073.622814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.622814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.328576 (E_RNA) where: Base-Base interactions energy: -750.099 where: short stacking energy: -301.829 Base-Backbone interact. energy: -2.583 local terms energy: -324.646683 where: bonds (distance) C4'-P energy: -66.425 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -82.237 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1094.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.765090 (E_RNA) where: Base-Base interactions energy: -780.075 where: short stacking energy: -323.073 Base-Backbone interact. energy: -0.629 local terms energy: -317.061725 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -80.014 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1058.668999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.668999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.401932 (E_RNA) where: Base-Base interactions energy: -731.144 where: short stacking energy: -290.092 Base-Backbone interact. energy: -0.564 local terms energy: -329.694192 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -78.120 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -943.576561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.576561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.251572 (E_RNA) where: Base-Base interactions energy: -662.462 where: short stacking energy: -272.928 Base-Backbone interact. energy: 0.458 local terms energy: -283.247157 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -942.014928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.014928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.497094 (E_RNA) where: Base-Base interactions energy: -665.823 where: short stacking energy: -250.806 Base-Backbone interact. energy: -0.762 local terms energy: -277.911359 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -53.424 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1334.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.849179 (E_RNA) where: Base-Base interactions energy: -936.555 where: short stacking energy: -403.820 Base-Backbone interact. energy: -1.531 local terms energy: -398.763908 where: bonds (distance) C4'-P energy: -72.775 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -104.903 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: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1293.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.575415 (E_RNA) where: Base-Base interactions energy: -931.998 where: short stacking energy: -385.061 Base-Backbone interact. energy: -0.801 local terms energy: -364.776052 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -79.586 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -93.948 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1276.322077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.322077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.675992 (E_RNA) where: Base-Base interactions energy: -898.999 where: short stacking energy: -379.885 Base-Backbone interact. energy: 1.117 local terms energy: -379.794377 where: bonds (distance) C4'-P energy: -78.624 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -91.197 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -102.597 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1217.807452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.807452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.328108 (E_RNA) where: Base-Base interactions energy: -843.237 where: short stacking energy: -347.621 Base-Backbone interact. energy: -0.680 local terms energy: -375.410773 where: bonds (distance) C4'-P energy: -78.932 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -96.409 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1205.854201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.854201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.946469 (E_RNA) where: Base-Base interactions energy: -835.801 where: short stacking energy: -340.768 Base-Backbone interact. energy: -0.952 local terms energy: -371.193237 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -84.068 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1139.420128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.420128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.963901 (E_RNA) where: Base-Base interactions energy: -787.323 where: short stacking energy: -339.435 Base-Backbone interact. energy: -0.635 local terms energy: -353.005655 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -60.361 tors. eta vs tors. theta energy: -86.866 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1078.545505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.545505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.140984 (E_RNA) where: Base-Base interactions energy: -754.211 where: short stacking energy: -317.921 Base-Backbone interact. energy: 1.994 local terms energy: -328.924084 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -73.115 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 2.595 (S_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: 40 Temperature: 1.250000 Total energy: -1046.406143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.406143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.741126 (E_RNA) where: Base-Base interactions energy: -742.895 where: short stacking energy: -304.579 Base-Backbone interact. energy: -0.418 local terms energy: -304.427799 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -971.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.668972 (E_RNA) where: Base-Base interactions energy: -690.381 where: short stacking energy: -269.540 Base-Backbone interact. energy: 5.004 local terms energy: -289.292709 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -66.506 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -951.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.034782 (E_RNA) where: Base-Base interactions energy: -654.306 where: short stacking energy: -257.492 Base-Backbone interact. energy: 0.510 local terms energy: -301.239121 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -75.802 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1341.025648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.593264 (E_RNA) where: Base-Base interactions energy: -947.571 where: short stacking energy: -396.975 Base-Backbone interact. energy: -2.918 local terms energy: -391.104501 where: bonds (distance) C4'-P energy: -65.926 bonds (distance) P-C4' energy: -79.725 flat angles C4'-P-C4' energy: -82.778 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -105.340 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1290.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.886139 (E_RNA) where: Base-Base interactions energy: -905.230 where: short stacking energy: -392.032 Base-Backbone interact. energy: -1.428 local terms energy: -385.228910 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -80.187 flat angles C4'-P-C4' energy: -78.664 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1286.991057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.991057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.024484 (E_RNA) where: Base-Base interactions energy: -918.702 where: short stacking energy: -391.042 Base-Backbone interact. energy: 2.243 local terms energy: -372.564799 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -98.558 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1231.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.674418 (E_RNA) where: Base-Base interactions energy: -859.719 where: short stacking energy: -347.022 Base-Backbone interact. energy: -0.723 local terms energy: -372.231933 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -92.705 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1230.881610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.881610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.344807 (E_RNA) where: Base-Base interactions energy: -852.955 where: short stacking energy: -361.129 Base-Backbone interact. energy: 0.342 local terms energy: -379.731713 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -56.520 tors. eta vs tors. theta energy: -103.105 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1112.883552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.883552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.895573 (E_RNA) where: Base-Base interactions energy: -770.592 where: short stacking energy: -327.161 Base-Backbone interact. energy: -1.155 local terms energy: -343.148786 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -80.665 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1102.070373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.070373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.614153 (E_RNA) where: Base-Base interactions energy: -778.882 where: short stacking energy: -313.017 Base-Backbone interact. energy: -1.830 local terms energy: -323.902126 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -63.777 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -79.359 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: 41 Temperature: 1.250000 Total energy: -1067.693646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.693646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.263659 (E_RNA) where: Base-Base interactions energy: -767.367 where: short stacking energy: -318.937 Base-Backbone interact. energy: 5.310 local terms energy: -307.205976 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -957.009304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.009304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.017029 (E_RNA) where: Base-Base interactions energy: -689.695 where: short stacking energy: -261.671 Base-Backbone interact. energy: 3.022 local terms energy: -274.344047 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -66.928 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 4.008 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -961.190628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.190628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.165622 (E_RNA) where: Base-Base interactions energy: -695.390 where: short stacking energy: -276.793 Base-Backbone interact. energy: -1.168 local terms energy: -268.607220 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -59.140 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1353.467079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.467079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.647375 (E_RNA) where: Base-Base interactions energy: -963.666 where: short stacking energy: -401.321 Base-Backbone interact. energy: -0.791 local terms energy: -390.189723 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -74.369 flat angles C4'-P-C4' energy: -88.397 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -111.520 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1324.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.267492 (E_RNA) where: Base-Base interactions energy: -944.271 where: short stacking energy: -399.566 Base-Backbone interact. energy: 0.867 local terms energy: -381.863444 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -73.993 flat angles C4'-P-C4' energy: -94.752 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -98.995 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1269.110962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.110962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.853423 (E_RNA) where: Base-Base interactions energy: -904.977 where: short stacking energy: -375.433 Base-Backbone interact. energy: -1.623 local terms energy: -364.252868 where: bonds (distance) C4'-P energy: -66.220 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -93.876 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1219.522521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.522521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.710179 (E_RNA) where: Base-Base interactions energy: -852.675 where: short stacking energy: -346.109 Base-Backbone interact. energy: -0.728 local terms energy: -367.307235 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -86.355 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -89.826 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1180.785466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.785466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.586230 (E_RNA) where: Base-Base interactions energy: -836.225 where: short stacking energy: -334.508 Base-Backbone interact. energy: -0.953 local terms energy: -345.408357 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -78.893 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -95.533 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1082.803166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.803166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.395868 (E_RNA) where: Base-Base interactions energy: -763.273 where: short stacking energy: -295.788 Base-Backbone interact. energy: -0.489 local terms energy: -320.634014 where: bonds (distance) C4'-P energy: -70.777 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -69.213 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1081.704667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.704667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.408854 (E_RNA) where: Base-Base interactions energy: -757.384 where: short stacking energy: -318.757 Base-Backbone interact. energy: -0.616 local terms energy: -325.408404 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -85.070 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1034.249593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.249593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.412627 (E_RNA) where: Base-Base interactions energy: -718.236 where: short stacking energy: -291.538 Base-Backbone interact. energy: -0.747 local terms energy: -318.429529 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 3.163 (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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -990.675326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.675326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.537856 (E_RNA) where: Base-Base interactions energy: -695.150 where: short stacking energy: -290.137 Base-Backbone interact. energy: -1.521 local terms energy: -295.867250 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -67.122 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -960.601281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.601281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.577692 (E_RNA) where: Base-Base interactions energy: -667.986 where: short stacking energy: -281.750 Base-Backbone interact. energy: -1.744 local terms energy: -309.847677 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 18.976 (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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1363.355083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.355083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.643744 (E_RNA) where: Base-Base interactions energy: -963.737 where: short stacking energy: -399.315 Base-Backbone interact. energy: -1.670 local terms energy: -399.236572 where: bonds (distance) C4'-P energy: -79.516 bonds (distance) P-C4' energy: -69.316 flat angles C4'-P-C4' energy: -88.706 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -110.904 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1324.895779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.895779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.787823 (E_RNA) where: Base-Base interactions energy: -919.701 where: short stacking energy: -371.392 Base-Backbone interact. energy: -0.716 local terms energy: -405.370299 where: bonds (distance) C4'-P energy: -76.593 bonds (distance) P-C4' energy: -89.617 flat angles C4'-P-C4' energy: -75.066 flat angles P-C4'-P energy: -62.239 tors. eta vs tors. theta energy: -101.856 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1274.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.411334 (E_RNA) where: Base-Base interactions energy: -915.066 where: short stacking energy: -378.182 Base-Backbone interact. energy: -0.034 local terms energy: -361.311216 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -94.912 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1241.943659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.943659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.416547 (E_RNA) where: Base-Base interactions energy: -887.737 where: short stacking energy: -374.586 Base-Backbone interact. energy: -2.044 local terms energy: -354.635829 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -78.620 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -97.971 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1172.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.635034 (E_RNA) where: Base-Base interactions energy: -814.385 where: short stacking energy: -337.010 Base-Backbone interact. energy: 1.846 local terms energy: -360.096039 where: bonds (distance) C4'-P energy: -65.465 bonds (distance) P-C4' energy: -81.593 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1128.234997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.234997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.318681 (E_RNA) where: Base-Base interactions energy: -805.939 where: short stacking energy: -351.890 Base-Backbone interact. energy: -2.164 local terms energy: -322.216288 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -86.221 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1071.687045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.687045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.312574 (E_RNA) where: Base-Base interactions energy: -749.782 where: short stacking energy: -309.453 Base-Backbone interact. energy: -0.126 local terms energy: -324.404563 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -66.486 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -78.257 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1023.296756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.296756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.419127 (E_RNA) where: Base-Base interactions energy: -696.672 where: short stacking energy: -289.566 Base-Backbone interact. energy: -1.293 local terms energy: -326.454097 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -88.303 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -989.374778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.374778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.559579 (E_RNA) where: Base-Base interactions energy: -686.365 where: short stacking energy: -293.537 Base-Backbone interact. energy: -0.852 local terms energy: -304.342885 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -69.284 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -926.266846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.266846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.330455 (E_RNA) where: Base-Base interactions energy: -674.640 where: short stacking energy: -281.725 Base-Backbone interact. energy: -1.237 local terms energy: -260.453587 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1332.712810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.712810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.622179 (E_RNA) where: Base-Base interactions energy: -930.382 where: short stacking energy: -393.485 Base-Backbone interact. energy: 1.663 local terms energy: -405.903553 where: bonds (distance) C4'-P energy: -73.452 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -105.977 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1302.214900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.214900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.096561 (E_RNA) where: Base-Base interactions energy: -945.206 where: short stacking energy: -395.831 Base-Backbone interact. energy: -1.330 local terms energy: -356.561122 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -50.153 tors. eta vs tors. theta energy: -104.946 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1251.880563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.880563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.955959 (E_RNA) where: Base-Base interactions energy: -909.471 where: short stacking energy: -353.271 Base-Backbone interact. energy: -1.679 local terms energy: -341.806046 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -83.040 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1268.846459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.846459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.240769 (E_RNA) where: Base-Base interactions energy: -886.420 where: short stacking energy: -391.506 Base-Backbone interact. energy: 0.641 local terms energy: -384.460990 where: bonds (distance) C4'-P energy: -76.379 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -107.840 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1187.142283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.142283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.865707 (E_RNA) where: Base-Base interactions energy: -836.404 where: short stacking energy: -351.127 Base-Backbone interact. energy: 1.590 local terms energy: -353.051654 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -49.577 tors. eta vs tors. theta energy: -96.062 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1139.610193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.610193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.454487 (E_RNA) where: Base-Base interactions energy: -782.949 where: short stacking energy: -334.254 Base-Backbone interact. energy: -0.503 local terms energy: -358.002659 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -81.446 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1071.387893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.196790 (E_RNA) where: Base-Base interactions energy: -757.683 where: short stacking energy: -297.971 Base-Backbone interact. energy: -1.688 local terms energy: -314.825899 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1009.489715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.489715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.109749 (E_RNA) where: Base-Base interactions energy: -710.832 where: short stacking energy: -282.698 Base-Backbone interact. energy: -2.057 local terms energy: -300.220185 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -55.877 tors. eta vs tors. theta energy: -63.472 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1002.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.094632 (E_RNA) where: Base-Base interactions energy: -692.267 where: short stacking energy: -274.388 Base-Backbone interact. energy: -0.005 local terms energy: -311.822803 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -949.024737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.024737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.746397 (E_RNA) where: Base-Base interactions energy: -676.450 where: short stacking energy: -268.678 Base-Backbone interact. energy: -2.063 local terms energy: -275.233073 where: bonds (distance) C4'-P energy: -65.022 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -63.376 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1358.261826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.261826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.013155 (E_RNA) where: Base-Base interactions energy: -952.087 where: short stacking energy: -413.228 Base-Backbone interact. energy: -0.642 local terms energy: -409.284893 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -113.673 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1279.846495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.846495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.218816 (E_RNA) where: Base-Base interactions energy: -906.180 where: short stacking energy: -381.181 Base-Backbone interact. energy: -1.239 local terms energy: -374.799437 where: bonds (distance) C4'-P energy: -77.082 bonds (distance) P-C4' energy: -78.749 flat angles C4'-P-C4' energy: -75.005 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -101.223 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1252.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.818649 (E_RNA) where: Base-Base interactions energy: -887.158 where: short stacking energy: -362.855 Base-Backbone interact. energy: -0.693 local terms energy: -366.967707 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -75.944 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -55.304 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1240.530436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.530436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.082823 (E_RNA) where: Base-Base interactions energy: -857.215 where: short stacking energy: -370.245 Base-Backbone interact. energy: -1.463 local terms energy: -386.405176 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -80.556 flat angles C4'-P-C4' energy: -88.624 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -101.415 Dist. restrs. and SS energy: 4.552 (S_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: 45 Temperature: 1.100000 Total energy: -1182.807879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.807879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.185891 (E_RNA) where: Base-Base interactions energy: -828.255 where: short stacking energy: -348.606 Base-Backbone interact. energy: -0.717 local terms energy: -355.213780 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -82.376 flat angles C4'-P-C4' energy: -68.096 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1124.281843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.281843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.716489 (E_RNA) where: Base-Base interactions energy: -788.075 where: short stacking energy: -334.143 Base-Backbone interact. energy: -0.587 local terms energy: -337.054759 where: bonds (distance) C4'-P energy: -63.243 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -69.347 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -78.182 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1084.453106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.453106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.586651 (E_RNA) where: Base-Base interactions energy: -760.795 where: short stacking energy: -315.914 Base-Backbone interact. energy: -0.710 local terms energy: -325.081268 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -75.799 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1056.051782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.051782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.164546 (E_RNA) where: Base-Base interactions energy: -722.323 where: short stacking energy: -301.046 Base-Backbone interact. energy: -0.171 local terms energy: -334.669826 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -50.299 tors. eta vs tors. theta energy: -79.517 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -972.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.679503 (E_RNA) where: Base-Base interactions energy: -677.955 where: short stacking energy: -257.449 Base-Backbone interact. energy: -0.673 local terms energy: -297.051588 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -66.890 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -56.884 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1001.146725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.146725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.479003 (E_RNA) where: Base-Base interactions energy: -693.740 where: short stacking energy: -279.761 Base-Backbone interact. energy: -0.150 local terms energy: -310.588901 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -79.333 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 3.332 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1350.572133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.481163 (E_RNA) where: Base-Base interactions energy: -944.744 where: short stacking energy: -410.081 Base-Backbone interact. energy: -0.721 local terms energy: -406.016301 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -77.914 flat angles C4'-P-C4' energy: -90.293 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -104.045 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1300.781272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.781272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.676891 (E_RNA) where: Base-Base interactions energy: -898.626 where: short stacking energy: -381.788 Base-Backbone interact. energy: 0.325 local terms energy: -404.376197 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -88.126 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -105.844 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1255.973157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.973157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.630938 (E_RNA) where: Base-Base interactions energy: -889.496 where: short stacking energy: -361.471 Base-Backbone interact. energy: -2.307 local terms energy: -366.827999 where: bonds (distance) C4'-P energy: -75.188 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -85.666 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1247.330311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.330311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.664269 (E_RNA) where: Base-Base interactions energy: -857.391 where: short stacking energy: -368.783 Base-Backbone interact. energy: -0.618 local terms energy: -391.655239 where: bonds (distance) C4'-P energy: -79.702 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -78.365 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -100.840 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1170.199639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.199639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.252571 (E_RNA) where: Base-Base interactions energy: -822.703 where: short stacking energy: -351.006 Base-Backbone interact. energy: -0.204 local terms energy: -349.345667 where: bonds (distance) C4'-P energy: -69.807 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -47.209 tors. eta vs tors. theta energy: -92.215 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1107.667745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.667745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.147607 (E_RNA) where: Base-Base interactions energy: -782.106 where: short stacking energy: -326.046 Base-Backbone interact. energy: -0.955 local terms energy: -326.087168 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -67.822 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1068.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.803190 (E_RNA) where: Base-Base interactions energy: -741.657 where: short stacking energy: -300.881 Base-Backbone interact. energy: -1.066 local terms energy: -330.080076 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -52.108 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1018.622218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.622218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.597544 (E_RNA) where: Base-Base interactions energy: -726.861 where: short stacking energy: -291.311 Base-Backbone interact. energy: 2.442 local terms energy: -297.179031 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -70.093 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -57.635 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1004.365626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.365626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.351263 (E_RNA) where: Base-Base interactions energy: -703.091 where: short stacking energy: -298.681 Base-Backbone interact. energy: -1.158 local terms energy: -303.102083 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -81.082 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -956.124481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.124481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.908994 (E_RNA) where: Base-Base interactions energy: -649.954 where: short stacking energy: -273.687 Base-Backbone interact. energy: 1.976 local terms energy: -314.931211 where: bonds (distance) C4'-P energy: -65.423 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1343.754856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.754856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.879032 (E_RNA) where: Base-Base interactions energy: -945.058 where: short stacking energy: -408.848 Base-Backbone interact. energy: -1.431 local terms energy: -399.390851 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -79.223 flat angles C4'-P-C4' energy: -82.157 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -109.909 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1289.807425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.807425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.682782 (E_RNA) where: Base-Base interactions energy: -907.589 where: short stacking energy: -392.551 Base-Backbone interact. energy: 1.022 local terms energy: -384.115125 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -86.292 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -105.269 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1250.334951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.334951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.409067 (E_RNA) where: Base-Base interactions energy: -879.604 where: short stacking energy: -370.922 Base-Backbone interact. energy: -2.306 local terms energy: -369.498722 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -94.669 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1206.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.103757 (E_RNA) where: Base-Base interactions energy: -858.593 where: short stacking energy: -359.951 Base-Backbone interact. energy: 2.300 local terms energy: -350.811028 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1185.192054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.192054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.450322 (E_RNA) where: Base-Base interactions energy: -847.560 where: short stacking energy: -360.346 Base-Backbone interact. energy: 0.075 local terms energy: -338.965630 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -81.741 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -89.426 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1133.689006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.689006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.506132 (E_RNA) where: Base-Base interactions energy: -778.277 where: short stacking energy: -350.637 Base-Backbone interact. energy: -0.964 local terms energy: -357.265758 where: bonds (distance) C4'-P energy: -66.468 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -83.351 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1089.355107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.355107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.242338 (E_RNA) where: Base-Base interactions energy: -759.372 where: short stacking energy: -326.723 Base-Backbone interact. energy: -1.092 local terms energy: -330.778471 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -70.805 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -84.515 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1020.104649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.104649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.872224 (E_RNA) where: Base-Base interactions energy: -725.883 where: short stacking energy: -299.579 Base-Backbone interact. energy: 4.334 local terms energy: -300.322693 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1002.266321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.266321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.831589 (E_RNA) where: Base-Base interactions energy: -699.653 where: short stacking energy: -287.570 Base-Backbone interact. energy: 1.488 local terms energy: -306.667270 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 2.565 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -930.243732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.243732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.584520 (E_RNA) where: Base-Base interactions energy: -640.292 where: short stacking energy: -261.166 Base-Backbone interact. energy: 0.717 local terms energy: -293.009270 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -70.356 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1335.488975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.488975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.445593 (E_RNA) where: Base-Base interactions energy: -938.830 where: short stacking energy: -405.176 Base-Backbone interact. energy: -0.301 local terms energy: -397.314830 where: bonds (distance) C4'-P energy: -75.371 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -92.765 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -104.951 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1272.226285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.226285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.725282 (E_RNA) where: Base-Base interactions energy: -889.828 where: short stacking energy: -389.756 Base-Backbone interact. energy: -0.051 local terms energy: -383.845706 where: bonds (distance) C4'-P energy: -75.096 bonds (distance) P-C4' energy: -70.551 flat angles C4'-P-C4' energy: -83.744 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -99.368 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1221.450412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.450412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.736900 (E_RNA) where: Base-Base interactions energy: -835.143 where: short stacking energy: -358.759 Base-Backbone interact. energy: 0.122 local terms energy: -387.716063 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -78.966 flat angles C4'-P-C4' energy: -88.854 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1215.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.416873 (E_RNA) where: Base-Base interactions energy: -873.458 where: short stacking energy: -363.528 Base-Backbone interact. energy: -2.377 local terms energy: -341.581435 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -75.153 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -93.983 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1207.645757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.645757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.025451 (E_RNA) where: Base-Base interactions energy: -848.685 where: short stacking energy: -353.456 Base-Backbone interact. energy: -0.733 local terms energy: -360.607666 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -91.475 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1132.906318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.998146 (E_RNA) where: Base-Base interactions energy: -786.179 where: short stacking energy: -322.939 Base-Backbone interact. energy: -1.100 local terms energy: -347.719308 where: bonds (distance) C4'-P energy: -71.417 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1102.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.840566 (E_RNA) where: Base-Base interactions energy: -760.882 where: short stacking energy: -333.122 Base-Backbone interact. energy: -0.445 local terms energy: -344.513765 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -80.243 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -91.142 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -998.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.976859 (E_RNA) where: Base-Base interactions energy: -691.138 where: short stacking energy: -278.786 Base-Backbone interact. energy: -1.282 local terms energy: -310.556903 where: bonds (distance) C4'-P energy: -63.024 bonds (distance) P-C4' energy: -69.337 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 4.611 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -991.887094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.887094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.605783 (E_RNA) where: Base-Base interactions energy: -697.001 where: short stacking energy: -291.157 Base-Backbone interact. energy: -0.987 local terms energy: -296.616950 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -954.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.190509 (E_RNA) where: Base-Base interactions energy: -676.600 where: short stacking energy: -284.905 Base-Backbone interact. energy: 1.112 local terms energy: -281.702900 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1336.791590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.791590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.810230 (E_RNA) where: Base-Base interactions energy: -928.507 where: short stacking energy: -405.096 Base-Backbone interact. energy: -0.727 local terms energy: -408.575964 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -109.209 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1274.200898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.200898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.186391 (E_RNA) where: Base-Base interactions energy: -870.616 where: short stacking energy: -361.334 Base-Backbone interact. energy: -2.841 local terms energy: -402.728666 where: bonds (distance) C4'-P energy: -79.781 bonds (distance) P-C4' energy: -82.635 flat angles C4'-P-C4' energy: -84.982 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1256.902505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.902505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.087058 (E_RNA) where: Base-Base interactions energy: -901.243 where: short stacking energy: -373.351 Base-Backbone interact. energy: -2.131 local terms energy: -354.713100 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -63.671 flat angles C4'-P-C4' energy: -74.731 flat angles P-C4'-P energy: -54.465 tors. eta vs tors. theta energy: -95.256 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1210.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.604466 (E_RNA) where: Base-Base interactions energy: -871.471 where: short stacking energy: -361.422 Base-Backbone interact. energy: 3.225 local terms energy: -345.358543 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: 3.047 (S_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: 49 Temperature: 1.100000 Total energy: -1204.428682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.428682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.205187 (E_RNA) where: Base-Base interactions energy: -854.863 where: short stacking energy: -357.599 Base-Backbone interact. energy: -1.514 local terms energy: -350.828459 where: bonds (distance) C4'-P energy: -70.589 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -72.535 flat angles P-C4'-P energy: -53.665 tors. eta vs tors. theta energy: -90.532 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1161.282913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.282913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.337810 (E_RNA) where: Base-Base interactions energy: -808.708 where: short stacking energy: -341.531 Base-Backbone interact. energy: -1.475 local terms energy: -355.154512 where: bonds (distance) C4'-P energy: -59.646 bonds (distance) P-C4' energy: -75.229 flat angles C4'-P-C4' energy: -79.486 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -93.817 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1068.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.758565 (E_RNA) where: Base-Base interactions energy: -745.738 where: short stacking energy: -297.854 Base-Backbone interact. energy: -0.592 local terms energy: -324.428486 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -72.333 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -77.707 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1012.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.269674 (E_RNA) where: Base-Base interactions energy: -726.214 where: short stacking energy: -278.821 Base-Backbone interact. energy: -1.098 local terms energy: -289.958075 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 5.173 (S_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: 49 Temperature: 1.300000 Total energy: -1006.350340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.350340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.688136 (E_RNA) where: Base-Base interactions energy: -715.396 where: short stacking energy: -289.614 Base-Backbone interact. energy: 0.460 local terms energy: -293.752114 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -70.284 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -965.873815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.873815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.733279 (E_RNA) where: Base-Base interactions energy: -670.166 where: short stacking energy: -269.594 Base-Backbone interact. energy: 0.914 local terms energy: -298.480873 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -65.552 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1340.693897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.693897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.740592 (E_RNA) where: Base-Base interactions energy: -949.313 where: short stacking energy: -396.133 Base-Backbone interact. energy: 2.058 local terms energy: -394.485563 where: bonds (distance) C4'-P energy: -73.002 bonds (distance) P-C4' energy: -68.614 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -106.148 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1267.305417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.305417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.043205 (E_RNA) where: Base-Base interactions energy: -898.128 where: short stacking energy: -398.229 Base-Backbone interact. energy: -1.451 local terms energy: -368.464466 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -80.484 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -98.561 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1254.697502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.697502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.302496 (E_RNA) where: Base-Base interactions energy: -892.474 where: short stacking energy: -367.140 Base-Backbone interact. energy: -1.800 local terms energy: -361.028772 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1209.220099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.220099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.110514 (E_RNA) where: Base-Base interactions energy: -876.625 where: short stacking energy: -377.932 Base-Backbone interact. energy: 0.913 local terms energy: -336.399177 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -74.881 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -85.312 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1198.472363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.472363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.592778 (E_RNA) where: Base-Base interactions energy: -829.631 where: short stacking energy: -353.514 Base-Backbone interact. energy: -1.122 local terms energy: -369.840041 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -73.204 flat angles C4'-P-C4' energy: -74.276 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -102.439 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1140.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.122088 (E_RNA) where: Base-Base interactions energy: -813.017 where: short stacking energy: -324.240 Base-Backbone interact. energy: -2.752 local terms energy: -326.352738 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -80.292 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1076.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.131139 (E_RNA) where: Base-Base interactions energy: -764.614 where: short stacking energy: -318.077 Base-Backbone interact. energy: 1.667 local terms energy: -315.183871 where: bonds (distance) C4'-P energy: -57.134 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -76.839 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1016.420970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.420970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.801217 (E_RNA) where: Base-Base interactions energy: -721.563 where: short stacking energy: -299.239 Base-Backbone interact. energy: -1.544 local terms energy: -294.694854 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -75.083 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -994.008721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.008721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.821028 (E_RNA) where: Base-Base interactions energy: -712.349 where: short stacking energy: -292.220 Base-Backbone interact. energy: 0.515 local terms energy: -283.986936 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -961.970595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.970595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.077080 (E_RNA) where: Base-Base interactions energy: -685.257 where: short stacking energy: -271.790 Base-Backbone interact. energy: 2.371 local terms energy: -281.191608 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1350.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.458934 (E_RNA) where: Base-Base interactions energy: -934.956 where: short stacking energy: -387.090 Base-Backbone interact. energy: -2.541 local terms energy: -413.962035 where: bonds (distance) C4'-P energy: -85.984 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -111.079 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1269.864694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.864694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.120581 (E_RNA) where: Base-Base interactions energy: -902.071 where: short stacking energy: -380.369 Base-Backbone interact. energy: -1.197 local terms energy: -367.852990 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -94.126 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1224.457893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.437898 (E_RNA) where: Base-Base interactions energy: -876.015 where: short stacking energy: -367.266 Base-Backbone interact. energy: 1.435 local terms energy: -352.857859 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -96.113 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1218.070560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.070560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.496319 (E_RNA) where: Base-Base interactions energy: -845.124 where: short stacking energy: -372.309 Base-Backbone interact. energy: -1.566 local terms energy: -373.806392 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -76.458 flat angles C4'-P-C4' energy: -89.715 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -101.291 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1185.911735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.911735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.780152 (E_RNA) where: Base-Base interactions energy: -857.154 where: short stacking energy: -341.412 Base-Backbone interact. energy: -1.791 local terms energy: -329.835337 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -79.687 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1148.107413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.409002 (E_RNA) where: Base-Base interactions energy: -797.527 where: short stacking energy: -338.766 Base-Backbone interact. energy: -1.160 local terms energy: -352.722097 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -72.801 flat angles C4'-P-C4' energy: -83.732 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 3.302 (S_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: 51 Temperature: 1.200000 Total energy: -1090.208864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.208864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.731703 (E_RNA) where: Base-Base interactions energy: -760.770 where: short stacking energy: -319.619 Base-Backbone interact. energy: 0.662 local terms energy: -331.623147 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -76.990 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1031.258236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.258236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.098967 (E_RNA) where: Base-Base interactions energy: -720.147 where: short stacking energy: -292.749 Base-Backbone interact. energy: -1.346 local terms energy: -311.605858 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -52.283 tors. eta vs tors. theta energy: -70.113 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -987.599000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.599000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.401938 (E_RNA) where: Base-Base interactions energy: -711.814 where: short stacking energy: -278.813 Base-Backbone interact. energy: -0.942 local terms energy: -276.646249 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -59.520 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -961.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.204287 (E_RNA) where: Base-Base interactions energy: -681.415 where: short stacking energy: -260.054 Base-Backbone interact. energy: -3.130 local terms energy: -280.659418 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -68.636 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 3.666 (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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1348.971812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.971812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.647697 (E_RNA) where: Base-Base interactions energy: -956.613 where: short stacking energy: -406.621 Base-Backbone interact. energy: 3.663 local terms energy: -397.697975 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -74.199 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -105.947 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1290.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.818465 (E_RNA) where: Base-Base interactions energy: -906.767 where: short stacking energy: -375.999 Base-Backbone interact. energy: -1.750 local terms energy: -382.302052 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -83.359 flat angles P-C4'-P energy: -63.199 tors. eta vs tors. theta energy: -96.145 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1239.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.528521 (E_RNA) where: Base-Base interactions energy: -859.508 where: short stacking energy: -375.028 Base-Backbone interact. energy: 1.168 local terms energy: -383.188564 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -78.910 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -96.375 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1226.682318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.682318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.755285 (E_RNA) where: Base-Base interactions energy: -855.492 where: short stacking energy: -347.987 Base-Backbone interact. energy: -0.542 local terms energy: -371.721679 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -82.215 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -91.994 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1191.660437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.660437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.332794 (E_RNA) where: Base-Base interactions energy: -868.779 where: short stacking energy: -367.829 Base-Backbone interact. energy: 2.406 local terms energy: -326.959837 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -79.957 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -86.306 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1146.513847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.513847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.920760 (E_RNA) where: Base-Base interactions energy: -806.834 where: short stacking energy: -332.855 Base-Backbone interact. energy: -1.075 local terms energy: -342.011876 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -68.225 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -86.344 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1097.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.797998 (E_RNA) where: Base-Base interactions energy: -775.117 where: short stacking energy: -320.192 Base-Backbone interact. energy: 2.171 local terms energy: -325.851583 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -68.441 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -84.734 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1057.976522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.976522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.267466 (E_RNA) where: Base-Base interactions energy: -727.534 where: short stacking energy: -313.725 Base-Backbone interact. energy: -1.603 local terms energy: -332.130893 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -79.728 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -79.577 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1013.661180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.661180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.683044 (E_RNA) where: Base-Base interactions energy: -717.911 where: short stacking energy: -291.150 Base-Backbone interact. energy: -0.043 local terms energy: -297.728943 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -67.552 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -949.913317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.913317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.296104 (E_RNA) where: Base-Base interactions energy: -658.868 where: short stacking energy: -263.399 Base-Backbone interact. energy: -0.003 local terms energy: -292.425367 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1344.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.428365 (E_RNA) where: Base-Base interactions energy: -939.988 where: short stacking energy: -395.767 Base-Backbone interact. energy: -0.438 local terms energy: -405.002875 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -77.930 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -106.965 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1272.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.508209 (E_RNA) where: Base-Base interactions energy: -896.818 where: short stacking energy: -374.042 Base-Backbone interact. energy: 2.321 local terms energy: -379.011305 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -75.002 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -97.378 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1267.297077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.297077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.664418 (E_RNA) where: Base-Base interactions energy: -880.912 where: short stacking energy: -391.418 Base-Backbone interact. energy: -0.383 local terms energy: -389.369669 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -108.693 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1217.433852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.433852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.433751 (E_RNA) where: Base-Base interactions energy: -854.420 where: short stacking energy: -358.748 Base-Backbone interact. energy: -1.052 local terms energy: -363.961518 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -86.893 flat angles C4'-P-C4' energy: -84.005 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -86.710 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1199.788720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.788720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.734395 (E_RNA) where: Base-Base interactions energy: -856.226 where: short stacking energy: -362.286 Base-Backbone interact. energy: 0.409 local terms energy: -344.917421 where: bonds (distance) C4'-P energy: -61.679 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -96.863 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1089.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.079435 (E_RNA) where: Base-Base interactions energy: -759.030 where: short stacking energy: -349.178 Base-Backbone interact. energy: 1.471 local terms energy: -334.520372 where: bonds (distance) C4'-P energy: -70.149 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1112.361366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.361366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.569477 (E_RNA) where: Base-Base interactions energy: -773.218 where: short stacking energy: -317.432 Base-Backbone interact. energy: -2.156 local terms energy: -338.196011 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -84.899 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1052.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.648536 (E_RNA) where: Base-Base interactions energy: -748.243 where: short stacking energy: -293.412 Base-Backbone interact. energy: -2.232 local terms energy: -305.173403 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -74.763 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1035.712800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.712800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.021454 (E_RNA) where: Base-Base interactions energy: -729.990 where: short stacking energy: -303.391 Base-Backbone interact. energy: 0.279 local terms energy: -307.310417 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -75.593 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -923.729899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.729899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.576526 (E_RNA) where: Base-Base interactions energy: -672.935 where: short stacking energy: -273.785 Base-Backbone interact. energy: 0.250 local terms energy: -253.891402 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -51.932 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1360.678023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.678023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.498968 (E_RNA) where: Base-Base interactions energy: -948.905 where: short stacking energy: -383.240 Base-Backbone interact. energy: -0.217 local terms energy: -413.377657 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -83.261 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -105.384 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1282.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.766138 (E_RNA) where: Base-Base interactions energy: -917.207 where: short stacking energy: -370.037 Base-Backbone interact. energy: -2.758 local terms energy: -363.801048 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -94.820 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1231.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.944894 (E_RNA) where: Base-Base interactions energy: -869.401 where: short stacking energy: -348.370 Base-Backbone interact. energy: 1.475 local terms energy: -366.019069 where: bonds (distance) C4'-P energy: -76.659 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -86.874 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1209.998667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.998667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.287688 (E_RNA) where: Base-Base interactions energy: -845.675 where: short stacking energy: -353.689 Base-Backbone interact. energy: -2.466 local terms energy: -364.147409 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -86.844 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1155.462290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.462290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.321283 (E_RNA) where: Base-Base interactions energy: -814.966 where: short stacking energy: -352.897 Base-Backbone interact. energy: 1.274 local terms energy: -342.630239 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -67.885 flat angles C4'-P-C4' energy: -75.226 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -93.984 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1115.055680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.055680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.005448 (E_RNA) where: Base-Base interactions energy: -795.687 where: short stacking energy: -326.000 Base-Backbone interact. energy: -1.125 local terms energy: -320.193278 where: bonds (distance) C4'-P energy: -68.146 bonds (distance) P-C4' energy: -76.922 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1128.651635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.651635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.349549 (E_RNA) where: Base-Base interactions energy: -793.686 where: short stacking energy: -321.132 Base-Backbone interact. energy: -1.072 local terms energy: -335.591130 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -81.002 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -81.925 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1048.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.271620 (E_RNA) where: Base-Base interactions energy: -744.483 where: short stacking energy: -311.572 Base-Backbone interact. energy: 0.281 local terms energy: -307.069323 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -74.617 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -954.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.570687 (E_RNA) where: Base-Base interactions energy: -677.165 where: short stacking energy: -268.685 Base-Backbone interact. energy: 0.909 local terms energy: -280.314893 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -989.021094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.021094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.585625 (E_RNA) where: Base-Base interactions energy: -698.881 where: short stacking energy: -288.133 Base-Backbone interact. energy: -0.527 local terms energy: -292.177481 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1343.065626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.065626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.434535 (E_RNA) where: Base-Base interactions energy: -959.852 where: short stacking energy: -396.084 Base-Backbone interact. energy: -2.494 local terms energy: -382.088901 where: bonds (distance) C4'-P energy: -87.693 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -84.205 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1302.576477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.576477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.889860 (E_RNA) where: Base-Base interactions energy: -926.066 where: short stacking energy: -397.039 Base-Backbone interact. energy: -1.861 local terms energy: -375.962881 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -103.836 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: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1240.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.159518 (E_RNA) where: Base-Base interactions energy: -877.547 where: short stacking energy: -367.806 Base-Backbone interact. energy: -3.214 local terms energy: -362.398856 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -84.560 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1208.426493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.426493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.063353 (E_RNA) where: Base-Base interactions energy: -854.263 where: short stacking energy: -354.498 Base-Backbone interact. energy: -1.285 local terms energy: -354.514660 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -71.646 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -94.337 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1147.232116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.232116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.122211 (E_RNA) where: Base-Base interactions energy: -811.759 where: short stacking energy: -334.080 Base-Backbone interact. energy: 0.764 local terms energy: -338.128016 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -80.124 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -80.109 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: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1156.816629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.816629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.110045 (E_RNA) where: Base-Base interactions energy: -806.159 where: short stacking energy: -318.018 Base-Backbone interact. energy: 0.639 local terms energy: -352.590506 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -70.908 flat angles C4'-P-C4' energy: -80.899 flat angles P-C4'-P energy: -57.300 tors. eta vs tors. theta energy: -83.935 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1086.599686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.599686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.005569 (E_RNA) where: Base-Base interactions energy: -765.242 where: short stacking energy: -318.545 Base-Backbone interact. energy: -1.588 local terms energy: -322.175500 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -85.179 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1022.651110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.651110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.709871 (E_RNA) where: Base-Base interactions energy: -722.406 where: short stacking energy: -300.697 Base-Backbone interact. energy: 1.429 local terms energy: -304.732676 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -69.218 flat angles C4'-P-C4' energy: -70.043 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -66.023 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1001.455473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.455473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.506618 (E_RNA) where: Base-Base interactions energy: -727.859 where: short stacking energy: -292.268 Base-Backbone interact. energy: -1.579 local terms energy: -274.068487 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -982.316845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.316845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.645150 (E_RNA) where: Base-Base interactions energy: -692.359 where: short stacking energy: -270.892 Base-Backbone interact. energy: 3.262 local terms energy: -296.548346 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1315.855171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.855171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.123631 (E_RNA) where: Base-Base interactions energy: -919.189 where: short stacking energy: -397.277 Base-Backbone interact. energy: -1.749 local terms energy: -396.185907 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -104.342 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1328.820810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.820810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.919676 (E_RNA) where: Base-Base interactions energy: -934.367 where: short stacking energy: -389.400 Base-Backbone interact. energy: -2.745 local terms energy: -392.807662 where: bonds (distance) C4'-P energy: -72.079 bonds (distance) P-C4' energy: -83.014 flat angles C4'-P-C4' energy: -83.039 flat angles P-C4'-P energy: -51.865 tors. eta vs tors. theta energy: -102.810 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1243.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.947992 (E_RNA) where: Base-Base interactions energy: -865.852 where: short stacking energy: -359.647 Base-Backbone interact. energy: -2.048 local terms energy: -379.047836 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -80.179 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -99.105 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1226.469700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.469700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.385608 (E_RNA) where: Base-Base interactions energy: -866.254 where: short stacking energy: -356.614 Base-Backbone interact. energy: 0.429 local terms energy: -361.560240 where: bonds (distance) C4'-P energy: -72.121 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -98.898 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1168.448417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.421615 (E_RNA) where: Base-Base interactions energy: -818.644 where: short stacking energy: -351.613 Base-Backbone interact. energy: -1.965 local terms energy: -350.812614 where: bonds (distance) C4'-P energy: -73.055 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1140.411789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.411789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.005216 (E_RNA) where: Base-Base interactions energy: -804.177 where: short stacking energy: -327.779 Base-Backbone interact. energy: -1.039 local terms energy: -336.789501 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -80.086 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1097.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.222878 (E_RNA) where: Base-Base interactions energy: -776.002 where: short stacking energy: -313.647 Base-Backbone interact. energy: -1.133 local terms energy: -322.087510 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -62.023 flat angles P-C4'-P energy: -49.688 tors. eta vs tors. theta energy: -77.152 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1005.971467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.971467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.215947 (E_RNA) where: Base-Base interactions energy: -713.070 where: short stacking energy: -278.779 Base-Backbone interact. energy: -2.319 local terms energy: -292.826819 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -59.319 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1005.271812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.271812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.201021 (E_RNA) where: Base-Base interactions energy: -702.036 where: short stacking energy: -293.745 Base-Backbone interact. energy: -0.150 local terms energy: -305.015413 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -67.300 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -67.803 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -928.687504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.687504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.906080 (E_RNA) where: Base-Base interactions energy: -635.300 where: short stacking energy: -250.677 Base-Backbone interact. energy: -1.572 local terms energy: -294.034608 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -70.611 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1334.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.284142 (E_RNA) where: Base-Base interactions energy: -957.146 where: short stacking energy: -401.509 Base-Backbone interact. energy: -2.235 local terms energy: -375.903073 where: bonds (distance) C4'-P energy: -74.839 bonds (distance) P-C4' energy: -64.011 flat angles C4'-P-C4' energy: -79.650 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -106.212 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1308.055117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.055117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.819936 (E_RNA) where: Base-Base interactions energy: -924.199 where: short stacking energy: -388.291 Base-Backbone interact. energy: 1.519 local terms energy: -387.140183 where: bonds (distance) C4'-P energy: -78.607 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -99.811 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1237.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.675066 (E_RNA) where: Base-Base interactions energy: -872.833 where: short stacking energy: -354.376 Base-Backbone interact. energy: -0.944 local terms energy: -365.898010 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -83.113 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -86.772 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1221.589357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.589357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.663106 (E_RNA) where: Base-Base interactions energy: -866.611 where: short stacking energy: -359.020 Base-Backbone interact. energy: -3.100 local terms energy: -353.952209 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -75.479 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -96.991 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1181.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.030476 (E_RNA) where: Base-Base interactions energy: -839.262 where: short stacking energy: -351.104 Base-Backbone interact. energy: 0.728 local terms energy: -344.496223 where: bonds (distance) C4'-P energy: -67.377 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -97.431 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1154.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.347584 (E_RNA) where: Base-Base interactions energy: -820.541 where: short stacking energy: -325.361 Base-Backbone interact. energy: -0.722 local terms energy: -336.084664 where: bonds (distance) C4'-P energy: -71.026 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -79.029 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -88.679 Dist. restrs. and SS energy: 3.029 (S_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: -1084.960052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.759910 (E_RNA) where: Base-Base interactions energy: -785.297 where: short stacking energy: -324.225 Base-Backbone interact. energy: -2.259 local terms energy: -299.204039 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -998.656470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.656470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.502563 (E_RNA) where: Base-Base interactions energy: -705.723 where: short stacking energy: -294.755 Base-Backbone interact. energy: 2.131 local terms energy: -296.910017 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -65.107 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -66.089 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -951.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.767230 (E_RNA) where: Base-Base interactions energy: -665.508 where: short stacking energy: -261.625 Base-Backbone interact. energy: -1.133 local terms energy: -288.125977 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 3.342 (S_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: 57 Temperature: 1.350000 Total energy: -937.348090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.348090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.356354 (E_RNA) where: Base-Base interactions energy: -656.886 where: short stacking energy: -276.897 Base-Backbone interact. energy: 1.767 local terms energy: -285.236860 where: bonds (distance) C4'-P energy: -66.591 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1348.142097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.142097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.046938 (E_RNA) where: Base-Base interactions energy: -944.659 where: short stacking energy: -395.682 Base-Backbone interact. energy: -2.075 local terms energy: -402.313450 where: bonds (distance) C4'-P energy: -78.736 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -81.556 flat angles P-C4'-P energy: -65.065 tors. eta vs tors. theta energy: -103.929 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1289.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.472834 (E_RNA) where: Base-Base interactions energy: -909.470 where: short stacking energy: -355.131 Base-Backbone interact. energy: -0.080 local terms energy: -380.922223 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -84.144 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1244.638299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.638299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.246225 (E_RNA) where: Base-Base interactions energy: -873.961 where: short stacking energy: -366.677 Base-Backbone interact. energy: -2.478 local terms energy: -370.807633 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -94.413 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1204.996085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.996085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.966442 (E_RNA) where: Base-Base interactions energy: -848.603 where: short stacking energy: -360.950 Base-Backbone interact. energy: 0.403 local terms energy: -358.765571 where: bonds (distance) C4'-P energy: -82.893 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -90.014 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1181.271588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.271588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.703557 (E_RNA) where: Base-Base interactions energy: -829.248 where: short stacking energy: -335.991 Base-Backbone interact. energy: -2.219 local terms energy: -351.236638 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -84.380 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1123.782979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.449792 (E_RNA) where: Base-Base interactions energy: -790.793 where: short stacking energy: -341.933 Base-Backbone interact. energy: 2.456 local terms energy: -338.113055 where: bonds (distance) C4'-P energy: -66.163 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1084.722170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.722170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.318339 (E_RNA) where: Base-Base interactions energy: -749.213 where: short stacking energy: -312.364 Base-Backbone interact. energy: -1.668 local terms energy: -337.437158 where: bonds (distance) C4'-P energy: -64.254 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 3.596 (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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1032.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.211062 (E_RNA) where: Base-Base interactions energy: -729.816 where: short stacking energy: -282.445 Base-Backbone interact. energy: -1.926 local terms energy: -303.469292 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -70.085 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -980.535039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.104425 (E_RNA) where: Base-Base interactions energy: -692.621 where: short stacking energy: -297.904 Base-Backbone interact. energy: 0.124 local terms energy: -289.606749 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -61.512 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -995.726793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.726793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.719329 (E_RNA) where: Base-Base interactions energy: -690.093 where: short stacking energy: -269.462 Base-Backbone interact. energy: -1.145 local terms energy: -306.481174 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -71.652 flat angles C4'-P-C4' energy: -67.916 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -73.112 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: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1333.361836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.361836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.210491 (E_RNA) where: Base-Base interactions energy: -936.201 where: short stacking energy: -395.459 Base-Backbone interact. energy: -2.134 local terms energy: -396.875085 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -73.821 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -112.147 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1298.525747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.525747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.073224 (E_RNA) where: Base-Base interactions energy: -910.342 where: short stacking energy: -388.535 Base-Backbone interact. energy: -2.930 local terms energy: -387.801018 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -79.208 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -104.508 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1251.554127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.554127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.706809 (E_RNA) where: Base-Base interactions energy: -907.276 where: short stacking energy: -395.707 Base-Backbone interact. energy: 1.357 local terms energy: -346.788482 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -76.339 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -97.730 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1222.365827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.365827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.018433 (E_RNA) where: Base-Base interactions energy: -869.422 where: short stacking energy: -361.778 Base-Backbone interact. energy: -1.609 local terms energy: -352.987164 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -72.525 flat angles C4'-P-C4' energy: -77.860 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -97.427 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1193.859394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.800739 (E_RNA) where: Base-Base interactions energy: -853.596 where: short stacking energy: -348.081 Base-Backbone interact. energy: -3.067 local terms energy: -338.138139 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1118.253749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.253749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.808257 (E_RNA) where: Base-Base interactions energy: -761.013 where: short stacking energy: -322.527 Base-Backbone interact. energy: -0.557 local terms energy: -359.238277 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -70.555 flat angles C4'-P-C4' energy: -78.897 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -95.436 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1076.077871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.077871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.568350 (E_RNA) where: Base-Base interactions energy: -773.013 where: short stacking energy: -303.044 Base-Backbone interact. energy: 0.192 local terms energy: -307.747108 where: bonds (distance) C4'-P energy: -65.519 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1034.734074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.734074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.692034 (E_RNA) where: Base-Base interactions energy: -744.334 where: short stacking energy: -317.836 Base-Backbone interact. energy: -1.660 local terms energy: -290.697657 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1020.138573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.138573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.498328 (E_RNA) where: Base-Base interactions energy: -706.915 where: short stacking energy: -280.855 Base-Backbone interact. energy: -1.107 local terms energy: -313.476149 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -59.998 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -960.843710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.843710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.800120 (E_RNA) where: Base-Base interactions energy: -682.543 where: short stacking energy: -266.530 Base-Backbone interact. energy: 1.252 local terms energy: -282.508475 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -43.447 tors. eta vs tors. theta energy: -57.473 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1333.636167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.636167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.954669 (E_RNA) where: Base-Base interactions energy: -933.624 where: short stacking energy: -414.187 Base-Backbone interact. energy: -0.625 local terms energy: -400.705539 where: bonds (distance) C4'-P energy: -81.106 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -107.325 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1258.861093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.861093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.031704 (E_RNA) where: Base-Base interactions energy: -877.769 where: short stacking energy: -379.839 Base-Backbone interact. energy: -0.571 local terms energy: -381.692109 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -73.388 flat angles C4'-P-C4' energy: -95.539 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -90.701 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1247.501555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.686426 (E_RNA) where: Base-Base interactions energy: -890.718 where: short stacking energy: -367.919 Base-Backbone interact. energy: -1.301 local terms energy: -356.667495 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -87.123 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1239.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.868882 (E_RNA) where: Base-Base interactions energy: -884.830 where: short stacking energy: -372.798 Base-Backbone interact. energy: -1.354 local terms energy: -354.684545 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -98.830 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1233.627585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.627585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.743693 (E_RNA) where: Base-Base interactions energy: -874.239 where: short stacking energy: -374.287 Base-Backbone interact. energy: -3.069 local terms energy: -357.435843 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -91.423 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1127.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.545753 (E_RNA) where: Base-Base interactions energy: -779.683 where: short stacking energy: -316.880 Base-Backbone interact. energy: -0.714 local terms energy: -349.149017 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -81.705 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1105.337376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.337376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.896775 (E_RNA) where: Base-Base interactions energy: -780.596 where: short stacking energy: -318.654 Base-Backbone interact. energy: -1.497 local terms energy: -328.803502 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -74.131 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1047.415685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.415685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.481196 (E_RNA) where: Base-Base interactions energy: -737.260 where: short stacking energy: -324.135 Base-Backbone interact. energy: -0.961 local terms energy: -311.260239 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -77.522 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -76.228 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -981.937929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.937929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.710292 (E_RNA) where: Base-Base interactions energy: -717.165 where: short stacking energy: -283.302 Base-Backbone interact. energy: 0.864 local terms energy: -267.409859 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -935.266341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.266341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.444772 (E_RNA) where: Base-Base interactions energy: -668.450 where: short stacking energy: -267.463 Base-Backbone interact. energy: -1.017 local terms energy: -266.977133 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1333.781766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.672827 (E_RNA) where: Base-Base interactions energy: -933.859 where: short stacking energy: -405.631 Base-Backbone interact. energy: -0.366 local terms energy: -400.448206 where: bonds (distance) C4'-P energy: -80.012 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -85.831 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -111.755 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1289.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.083830 (E_RNA) where: Base-Base interactions energy: -897.739 where: short stacking energy: -375.104 Base-Backbone interact. energy: -0.427 local terms energy: -392.917639 where: bonds (distance) C4'-P energy: -71.932 bonds (distance) P-C4' energy: -83.235 flat angles C4'-P-C4' energy: -89.167 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -88.586 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1245.898197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.898197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.620916 (E_RNA) where: Base-Base interactions energy: -872.139 where: short stacking energy: -364.930 Base-Backbone interact. energy: -2.222 local terms energy: -373.259778 where: bonds (distance) C4'-P energy: -78.977 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -77.460 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -95.239 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1257.437276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.437276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.938855 (E_RNA) where: Base-Base interactions energy: -871.875 where: short stacking energy: -384.788 Base-Backbone interact. energy: -0.019 local terms energy: -387.044957 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -85.811 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -104.463 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1172.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.780159 (E_RNA) where: Base-Base interactions energy: -829.980 where: short stacking energy: -336.900 Base-Backbone interact. energy: 2.840 local terms energy: -347.640121 where: bonds (distance) C4'-P energy: -62.943 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -56.653 tors. eta vs tors. theta energy: -83.711 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1151.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.110532 (E_RNA) where: Base-Base interactions energy: -808.171 where: short stacking energy: -346.708 Base-Backbone interact. energy: 0.286 local terms energy: -345.225976 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -68.327 flat angles P-C4'-P energy: -57.531 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1066.700645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.700645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.750299 (E_RNA) where: Base-Base interactions energy: -749.106 where: short stacking energy: -319.115 Base-Backbone interact. energy: -1.291 local terms energy: -318.352577 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -79.316 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -70.135 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1014.582685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.582685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.844023 (E_RNA) where: Base-Base interactions energy: -728.191 where: short stacking energy: -296.780 Base-Backbone interact. energy: -1.409 local terms energy: -288.243873 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -73.777 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -990.909844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.909844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.899197 (E_RNA) where: Base-Base interactions energy: -704.856 where: short stacking energy: -273.105 Base-Backbone interact. energy: -1.765 local terms energy: -286.278365 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -938.678751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.678751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.388877 (E_RNA) where: Base-Base interactions energy: -671.026 where: short stacking energy: -285.396 Base-Backbone interact. energy: -2.240 local terms energy: -269.122978 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -56.254 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1342.577687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.577687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.922167 (E_RNA) where: Base-Base interactions energy: -944.196 where: short stacking energy: -413.666 Base-Backbone interact. energy: -0.323 local terms energy: -399.402919 where: bonds (distance) C4'-P energy: -79.120 bonds (distance) P-C4' energy: -80.140 flat angles C4'-P-C4' energy: -85.804 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -110.160 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1285.558116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.558116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.270183 (E_RNA) where: Base-Base interactions energy: -895.812 where: short stacking energy: -371.988 Base-Backbone interact. energy: -2.086 local terms energy: -389.372889 where: bonds (distance) C4'-P energy: -76.229 bonds (distance) P-C4' energy: -76.615 flat angles C4'-P-C4' energy: -83.427 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -95.885 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1252.313654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.313654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.798086 (E_RNA) where: Base-Base interactions energy: -860.601 where: short stacking energy: -365.776 Base-Backbone interact. energy: -0.397 local terms energy: -392.799652 where: bonds (distance) C4'-P energy: -77.196 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -102.919 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1217.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.842038 (E_RNA) where: Base-Base interactions energy: -853.865 where: short stacking energy: -362.589 Base-Backbone interact. energy: 0.487 local terms energy: -367.463807 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -78.679 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -94.624 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1175.296644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.296644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.554214 (E_RNA) where: Base-Base interactions energy: -817.415 where: short stacking energy: -330.172 Base-Backbone interact. energy: -0.164 local terms energy: -358.975068 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -99.124 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1158.830689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.830689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.508735 (E_RNA) where: Base-Base interactions energy: -805.222 where: short stacking energy: -329.300 Base-Backbone interact. energy: 0.998 local terms energy: -356.284073 where: bonds (distance) C4'-P energy: -76.968 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -73.925 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -87.653 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1064.562446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.562446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.263099 (E_RNA) where: Base-Base interactions energy: -753.378 where: short stacking energy: -298.744 Base-Backbone interact. energy: 1.920 local terms energy: -314.805283 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -66.617 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1054.303563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.303563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.357106 (E_RNA) where: Base-Base interactions energy: -716.995 where: short stacking energy: -306.165 Base-Backbone interact. energy: -0.909 local terms energy: -340.453853 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -79.367 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 4.054 (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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1036.008368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.008368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.847748 (E_RNA) where: Base-Base interactions energy: -762.576 where: short stacking energy: -292.983 Base-Backbone interact. energy: 4.640 local terms energy: -280.911775 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -62.048 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -75.499 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -939.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.008948 (E_RNA) where: Base-Base interactions energy: -653.585 where: short stacking energy: -259.364 Base-Backbone interact. energy: -1.831 local terms energy: -285.592869 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -58.026 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1338.446354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.446354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.677913 (E_RNA) where: Base-Base interactions energy: -933.427 where: short stacking energy: -400.486 Base-Backbone interact. energy: -0.295 local terms energy: -405.955841 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -86.223 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -118.875 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1263.516877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.181996 (E_RNA) where: Base-Base interactions energy: -885.232 where: short stacking energy: -370.380 Base-Backbone interact. energy: -3.251 local terms energy: -376.699471 where: bonds (distance) C4'-P energy: -70.850 bonds (distance) P-C4' energy: -80.404 flat angles C4'-P-C4' energy: -87.331 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1274.119320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.119320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.550269 (E_RNA) where: Base-Base interactions energy: -889.780 where: short stacking energy: -384.179 Base-Backbone interact. energy: 1.419 local terms energy: -387.189422 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -86.068 flat angles P-C4'-P energy: -70.041 tors. eta vs tors. theta energy: -103.217 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1206.499623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.499623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.178798 (E_RNA) where: Base-Base interactions energy: -860.450 where: short stacking energy: -362.141 Base-Backbone interact. energy: 0.996 local terms energy: -348.725271 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -73.696 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -92.123 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1225.239130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.239130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.247827 (E_RNA) where: Base-Base interactions energy: -870.874 where: short stacking energy: -370.528 Base-Backbone interact. energy: 1.143 local terms energy: -358.516821 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -110.252 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1109.072720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.072720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.308478 (E_RNA) where: Base-Base interactions energy: -777.926 where: short stacking energy: -317.354 Base-Backbone interact. energy: -1.886 local terms energy: -330.496472 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1113.195860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.195860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.105658 (E_RNA) where: Base-Base interactions energy: -799.708 where: short stacking energy: -320.280 Base-Backbone interact. energy: -2.182 local terms energy: -314.215330 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -87.647 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1068.964090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.964090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.315286 (E_RNA) where: Base-Base interactions energy: -769.843 where: short stacking energy: -314.663 Base-Backbone interact. energy: -0.719 local terms energy: -300.752713 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1021.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.901477 (E_RNA) where: Base-Base interactions energy: -742.093 where: short stacking energy: -306.916 Base-Backbone interact. energy: -0.584 local terms energy: -280.223909 where: bonds (distance) C4'-P energy: -57.318 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -69.970 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -953.755583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.755583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.705099 (E_RNA) where: Base-Base interactions energy: -670.097 where: short stacking energy: -273.327 Base-Backbone interact. energy: -1.027 local terms energy: -286.580784 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -65.724 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -62.194 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: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1327.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.548767 (E_RNA) where: Base-Base interactions energy: -930.533 where: short stacking energy: -401.916 Base-Backbone interact. energy: 0.844 local terms energy: -398.859077 where: bonds (distance) C4'-P energy: -72.007 bonds (distance) P-C4' energy: -75.173 flat angles C4'-P-C4' energy: -79.114 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -117.756 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1290.565134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.565134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.210585 (E_RNA) where: Base-Base interactions energy: -918.722 where: short stacking energy: -378.608 Base-Backbone interact. energy: -0.959 local terms energy: -372.529571 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -84.220 flat angles P-C4'-P energy: -57.604 tors. eta vs tors. theta energy: -91.015 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1255.412077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.412077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.540004 (E_RNA) where: Base-Base interactions energy: -882.312 where: short stacking energy: -382.377 Base-Backbone interact. energy: -2.184 local terms energy: -373.044174 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -75.671 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -106.886 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1206.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.263829 (E_RNA) where: Base-Base interactions energy: -841.719 where: short stacking energy: -355.064 Base-Backbone interact. energy: -2.310 local terms energy: -364.235066 where: bonds (distance) C4'-P energy: -68.634 bonds (distance) P-C4' energy: -75.596 flat angles C4'-P-C4' energy: -80.805 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -89.362 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1185.134235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.134235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.289312 (E_RNA) where: Base-Base interactions energy: -816.465 where: short stacking energy: -349.751 Base-Backbone interact. energy: -0.848 local terms energy: -368.976183 where: bonds (distance) C4'-P energy: -74.539 bonds (distance) P-C4' energy: -82.474 flat angles C4'-P-C4' energy: -75.637 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -85.913 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1133.548925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.548925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.364125 (E_RNA) where: Base-Base interactions energy: -809.672 where: short stacking energy: -344.416 Base-Backbone interact. energy: -2.014 local terms energy: -324.678197 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -66.028 flat angles C4'-P-C4' energy: -73.692 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1113.192191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.192191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.064878 (E_RNA) where: Base-Base interactions energy: -776.425 where: short stacking energy: -312.855 Base-Backbone interact. energy: 0.562 local terms energy: -339.202293 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1071.091344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.091344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.037010 (E_RNA) where: Base-Base interactions energy: -768.014 where: short stacking energy: -318.846 Base-Backbone interact. energy: -0.254 local terms energy: -304.768947 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -91.297 Dist. restrs. and SS energy: 1.946 (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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -984.126320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.126320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.110595 (E_RNA) where: Base-Base interactions energy: -702.348 where: short stacking energy: -294.152 Base-Backbone interact. energy: -0.769 local terms energy: -282.993601 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -70.192 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -964.086642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.086642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.668043 (E_RNA) where: Base-Base interactions energy: -679.171 where: short stacking energy: -259.095 Base-Backbone interact. energy: -1.729 local terms energy: -286.767918 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 3.581 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1349.525202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.525202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.320174 (E_RNA) where: Base-Base interactions energy: -950.308 where: short stacking energy: -418.740 Base-Backbone interact. energy: -1.531 local terms energy: -399.481877 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -75.960 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -60.294 tors. eta vs tors. theta energy: -112.714 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1302.095160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.095160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.768863 (E_RNA) where: Base-Base interactions energy: -920.792 where: short stacking energy: -389.883 Base-Backbone interact. energy: -1.478 local terms energy: -380.498941 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -70.705 flat angles C4'-P-C4' energy: -77.435 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1278.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.130742 (E_RNA) where: Base-Base interactions energy: -885.376 where: short stacking energy: -378.926 Base-Backbone interact. energy: -1.029 local terms energy: -393.725379 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -90.325 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -110.116 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1192.618731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.618731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.626309 (E_RNA) where: Base-Base interactions energy: -825.751 where: short stacking energy: -351.456 Base-Backbone interact. energy: -2.197 local terms energy: -366.678540 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -52.536 tors. eta vs tors. theta energy: -101.350 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1162.972988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.972988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.673438 (E_RNA) where: Base-Base interactions energy: -823.912 where: short stacking energy: -351.893 Base-Backbone interact. energy: -1.678 local terms energy: -340.083639 where: bonds (distance) C4'-P energy: -67.203 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1106.304401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.304401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.591151 (E_RNA) where: Base-Base interactions energy: -765.540 where: short stacking energy: -326.059 Base-Backbone interact. energy: -0.697 local terms energy: -343.353307 where: bonds (distance) C4'-P energy: -69.982 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -90.397 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1127.541947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.541947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.687846 (E_RNA) where: Base-Base interactions energy: -799.580 where: short stacking energy: -327.162 Base-Backbone interact. energy: 5.440 local terms energy: -336.547501 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -61.393 flat angles C4'-P-C4' energy: -78.446 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1069.642503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.642503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.270840 (E_RNA) where: Base-Base interactions energy: -761.531 where: short stacking energy: -304.623 Base-Backbone interact. energy: -0.039 local terms energy: -310.701167 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -76.458 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -966.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.585739 (E_RNA) where: Base-Base interactions energy: -676.213 where: short stacking energy: -272.284 Base-Backbone interact. energy: 1.640 local terms energy: -294.012728 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -65.287 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -956.885449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.885449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.037752 (E_RNA) where: Base-Base interactions energy: -669.313 where: short stacking energy: -265.917 Base-Backbone interact. energy: 3.396 local terms energy: -296.120624 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1355.218324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.218324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.568630 (E_RNA) where: Base-Base interactions energy: -932.036 where: short stacking energy: -414.107 Base-Backbone interact. energy: -2.411 local terms energy: -422.121752 where: bonds (distance) C4'-P energy: -69.827 bonds (distance) P-C4' energy: -81.448 flat angles C4'-P-C4' energy: -91.022 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1290.204337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.204337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.758389 (E_RNA) where: Base-Base interactions energy: -920.521 where: short stacking energy: -369.125 Base-Backbone interact. energy: -1.655 local terms energy: -369.582229 where: bonds (distance) C4'-P energy: -79.109 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -84.695 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -92.509 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1263.798741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.798741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.034710 (E_RNA) where: Base-Base interactions energy: -870.929 where: short stacking energy: -367.860 Base-Backbone interact. energy: 0.868 local terms energy: -394.974100 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -74.574 flat angles C4'-P-C4' energy: -88.422 flat angles P-C4'-P energy: -55.870 tors. eta vs tors. theta energy: -107.094 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1170.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.706645 (E_RNA) where: Base-Base interactions energy: -821.344 where: short stacking energy: -365.351 Base-Backbone interact. energy: 0.329 local terms energy: -350.691493 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -103.025 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1172.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.285276 (E_RNA) where: Base-Base interactions energy: -824.672 where: short stacking energy: -340.936 Base-Backbone interact. energy: -0.574 local terms energy: -349.038888 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -71.909 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -97.533 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1120.498796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.498796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.033999 (E_RNA) where: Base-Base interactions energy: -782.109 where: short stacking energy: -329.766 Base-Backbone interact. energy: 3.456 local terms energy: -343.381665 where: bonds (distance) C4'-P energy: -73.094 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -87.997 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1114.936273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.210703 (E_RNA) where: Base-Base interactions energy: -770.858 where: short stacking energy: -322.616 Base-Backbone interact. energy: 0.329 local terms energy: -345.681740 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -83.049 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1091.710083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.710083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.665892 (E_RNA) where: Base-Base interactions energy: -776.338 where: short stacking energy: -308.292 Base-Backbone interact. energy: -1.341 local terms energy: -316.986343 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -74.864 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1008.366865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.366865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.457075 (E_RNA) where: Base-Base interactions energy: -710.063 where: short stacking energy: -270.539 Base-Backbone interact. energy: -0.692 local terms energy: -300.701677 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -69.894 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -968.850095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.850095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.613803 (E_RNA) where: Base-Base interactions energy: -653.330 where: short stacking energy: -267.244 Base-Backbone interact. energy: -0.664 local terms energy: -319.620554 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -72.353 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -69.735 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1343.143168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.143168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.486429 (E_RNA) where: Base-Base interactions energy: -958.116 where: short stacking energy: -407.184 Base-Backbone interact. energy: -1.903 local terms energy: -384.467918 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -72.162 flat angles C4'-P-C4' energy: -87.565 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -103.768 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1284.266659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.266659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.156274 (E_RNA) where: Base-Base interactions energy: -915.683 where: short stacking energy: -380.120 Base-Backbone interact. energy: -3.431 local terms energy: -366.042063 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -73.699 flat angles C4'-P-C4' energy: -81.683 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1258.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.469520 (E_RNA) where: Base-Base interactions energy: -879.135 where: short stacking energy: -373.387 Base-Backbone interact. energy: -2.763 local terms energy: -378.571596 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -68.886 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -55.526 tors. eta vs tors. theta energy: -103.249 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: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1167.023858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.023858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.201900 (E_RNA) where: Base-Base interactions energy: -806.888 where: short stacking energy: -353.538 Base-Backbone interact. energy: -0.661 local terms energy: -361.652199 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -82.155 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -91.245 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1174.294477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.294477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.567518 (E_RNA) where: Base-Base interactions energy: -836.822 where: short stacking energy: -345.767 Base-Backbone interact. energy: -1.540 local terms energy: -338.205466 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -83.055 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1120.393831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.393831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.560515 (E_RNA) where: Base-Base interactions energy: -802.295 where: short stacking energy: -329.424 Base-Backbone interact. energy: -0.142 local terms energy: -321.124196 where: bonds (distance) C4'-P energy: -71.313 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -80.956 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1089.190680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.190680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.570092 (E_RNA) where: Base-Base interactions energy: -745.202 where: short stacking energy: -308.808 Base-Backbone interact. energy: -2.639 local terms energy: -345.728870 where: bonds (distance) C4'-P energy: -75.788 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 4.379 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1115.841855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.841855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.463410 (E_RNA) where: Base-Base interactions energy: -803.816 where: short stacking energy: -320.727 Base-Backbone interact. energy: -2.176 local terms energy: -313.471195 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -81.764 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -929.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.404042 (E_RNA) where: Base-Base interactions energy: -645.126 where: short stacking energy: -261.621 Base-Backbone interact. energy: 3.214 local terms energy: -290.492033 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -69.557 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -919.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.457104 (E_RNA) where: Base-Base interactions energy: -636.854 where: short stacking energy: -258.314 Base-Backbone interact. energy: -1.295 local terms energy: -284.308729 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -68.452 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1336.325367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.325367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.957104 (E_RNA) where: Base-Base interactions energy: -952.537 where: short stacking energy: -401.711 Base-Backbone interact. energy: 1.792 local terms energy: -386.211652 where: bonds (distance) C4'-P energy: -76.116 bonds (distance) P-C4' energy: -63.802 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -110.857 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1299.400040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.400040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.217018 (E_RNA) where: Base-Base interactions energy: -917.065 where: short stacking energy: -362.052 Base-Backbone interact. energy: -1.731 local terms energy: -382.421462 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -72.585 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -95.858 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1246.708749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.708749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.685635 (E_RNA) where: Base-Base interactions energy: -863.358 where: short stacking energy: -374.797 Base-Backbone interact. energy: -1.157 local terms energy: -385.170531 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -80.184 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: 2.977 (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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1175.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.995521 (E_RNA) where: Base-Base interactions energy: -817.725 where: short stacking energy: -342.193 Base-Backbone interact. energy: -1.999 local terms energy: -357.271745 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -71.570 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -88.059 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1185.651296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.651296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.692009 (E_RNA) where: Base-Base interactions energy: -848.918 where: short stacking energy: -356.498 Base-Backbone interact. energy: 0.770 local terms energy: -339.544167 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -99.563 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1158.685625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.685625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.844976 (E_RNA) where: Base-Base interactions energy: -819.041 where: short stacking energy: -333.220 Base-Backbone interact. energy: -1.389 local terms energy: -340.415495 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -88.986 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1150.860267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.860267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.741154 (E_RNA) where: Base-Base interactions energy: -826.829 where: short stacking energy: -332.706 Base-Backbone interact. energy: -0.601 local terms energy: -326.311079 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -79.861 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1020.848516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.848516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.028432 (E_RNA) where: Base-Base interactions energy: -705.603 where: short stacking energy: -287.939 Base-Backbone interact. energy: 4.040 local terms energy: -320.465479 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -77.766 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -955.041981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.041981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.931371 (E_RNA) where: Base-Base interactions energy: -683.561 where: short stacking energy: -271.536 Base-Backbone interact. energy: -1.445 local terms energy: -272.925800 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 2.889 (S_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: 68 Temperature: 1.350000 Total energy: -969.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.803466 (E_RNA) where: Base-Base interactions energy: -689.691 where: short stacking energy: -276.895 Base-Backbone interact. energy: -0.347 local terms energy: -281.765884 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -68.759 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1357.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.700658 (E_RNA) where: Base-Base interactions energy: -947.756 where: short stacking energy: -412.493 Base-Backbone interact. energy: -3.828 local terms energy: -407.117169 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -112.806 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1312.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.278644 (E_RNA) where: Base-Base interactions energy: -951.115 where: short stacking energy: -381.507 Base-Backbone interact. energy: -0.773 local terms energy: -361.390718 where: bonds (distance) C4'-P energy: -58.960 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -99.142 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1261.925208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.925208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.719144 (E_RNA) where: Base-Base interactions energy: -882.340 where: short stacking energy: -369.406 Base-Backbone interact. energy: -1.198 local terms energy: -380.181198 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -99.109 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1217.597711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.597711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.932429 (E_RNA) where: Base-Base interactions energy: -860.325 where: short stacking energy: -359.555 Base-Backbone interact. energy: 0.126 local terms energy: -358.732583 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -81.381 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -84.759 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1146.439724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.439724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.651548 (E_RNA) where: Base-Base interactions energy: -778.705 where: short stacking energy: -335.120 Base-Backbone interact. energy: -0.674 local terms energy: -370.271849 where: bonds (distance) C4'-P energy: -69.727 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -92.012 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1180.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.432250 (E_RNA) where: Base-Base interactions energy: -853.546 where: short stacking energy: -330.767 Base-Backbone interact. energy: 0.945 local terms energy: -331.831659 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -80.699 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -86.586 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1129.473906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.473906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.459559 (E_RNA) where: Base-Base interactions energy: -797.532 where: short stacking energy: -325.738 Base-Backbone interact. energy: -2.526 local terms energy: -332.401301 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -73.217 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -88.026 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1066.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.603897 (E_RNA) where: Base-Base interactions energy: -727.977 where: short stacking energy: -331.446 Base-Backbone interact. energy: 1.298 local terms energy: -341.924714 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -84.286 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -983.108515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.108515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.949424 (E_RNA) where: Base-Base interactions energy: -702.175 where: short stacking energy: -300.189 Base-Backbone interact. energy: 0.220 local terms energy: -282.995211 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -73.194 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -66.966 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -963.327509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.327509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.955173 (E_RNA) where: Base-Base interactions energy: -693.103 where: short stacking energy: -278.576 Base-Backbone interact. energy: -2.527 local terms energy: -269.325151 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1365.307548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.307548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.331337 (E_RNA) where: Base-Base interactions energy: -956.904 where: short stacking energy: -392.382 Base-Backbone interact. energy: -2.676 local terms energy: -406.751319 where: bonds (distance) C4'-P energy: -81.919 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -110.433 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1312.779122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.779122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.675947 (E_RNA) where: Base-Base interactions energy: -925.082 where: short stacking energy: -371.997 Base-Backbone interact. energy: -0.054 local terms energy: -388.540134 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -91.703 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -97.623 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1296.910249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.910249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.896455 (E_RNA) where: Base-Base interactions energy: -902.518 where: short stacking energy: -398.625 Base-Backbone interact. energy: -3.576 local terms energy: -392.801876 where: bonds (distance) C4'-P energy: -78.020 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -115.078 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1198.768014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.768014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.889692 (E_RNA) where: Base-Base interactions energy: -855.795 where: short stacking energy: -355.378 Base-Backbone interact. energy: 3.193 local terms energy: -348.287910 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -76.976 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -90.141 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1203.616166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.616166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.539419 (E_RNA) where: Base-Base interactions energy: -860.785 where: short stacking energy: -351.356 Base-Backbone interact. energy: -1.484 local terms energy: -343.270077 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -97.031 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1144.385015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.385015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.147517 (E_RNA) where: Base-Base interactions energy: -779.272 where: short stacking energy: -325.077 Base-Backbone interact. energy: 1.102 local terms energy: -367.977414 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -92.327 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1062.599839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.599839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.383485 (E_RNA) where: Base-Base interactions energy: -753.003 where: short stacking energy: -301.241 Base-Backbone interact. energy: -1.747 local terms energy: -309.633169 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -74.539 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1069.367266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.367266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.028312 (E_RNA) where: Base-Base interactions energy: -755.698 where: short stacking energy: -303.640 Base-Backbone interact. energy: -0.288 local terms energy: -315.042120 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -78.967 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -977.210083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.210083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.089091 (E_RNA) where: Base-Base interactions energy: -699.839 where: short stacking energy: -288.143 Base-Backbone interact. energy: -0.492 local terms energy: -278.757714 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -979.856574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.856574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.543294 (E_RNA) where: Base-Base interactions energy: -695.246 where: short stacking energy: -266.095 Base-Backbone interact. energy: 3.060 local terms energy: -289.356883 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 1.687 (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: 71 Temperature: 0.900000 Total energy: -1345.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.768728 (E_RNA) where: Base-Base interactions energy: -939.458 where: short stacking energy: -395.035 Base-Backbone interact. energy: -1.958 local terms energy: -406.352786 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -91.594 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -113.152 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1293.430491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.430491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.943605 (E_RNA) where: Base-Base interactions energy: -915.798 where: short stacking energy: -367.441 Base-Backbone interact. energy: -1.254 local terms energy: -377.891965 where: bonds (distance) C4'-P energy: -83.442 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -94.301 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1268.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.320258 (E_RNA) where: Base-Base interactions energy: -865.248 where: short stacking energy: -385.572 Base-Backbone interact. energy: -1.546 local terms energy: -403.526932 where: bonds (distance) C4'-P energy: -67.379 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -85.198 flat angles P-C4'-P energy: -62.647 tors. eta vs tors. theta energy: -109.866 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1251.071773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.071773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.435068 (E_RNA) where: Base-Base interactions energy: -881.921 where: short stacking energy: -369.914 Base-Backbone interact. energy: -1.443 local terms energy: -369.070812 where: bonds (distance) C4'-P energy: -78.871 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -77.488 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -86.647 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1122.200268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.200268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.150347 (E_RNA) where: Base-Base interactions energy: -807.752 where: short stacking energy: -339.973 Base-Backbone interact. energy: -1.666 local terms energy: -314.732193 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -77.403 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1131.592660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.592660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.878477 (E_RNA) where: Base-Base interactions energy: -786.809 where: short stacking energy: -330.976 Base-Backbone interact. energy: -2.306 local terms energy: -343.763721 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -75.233 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1108.213109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.213109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.921764 (E_RNA) where: Base-Base interactions energy: -782.377 where: short stacking energy: -344.210 Base-Backbone interact. energy: -0.315 local terms energy: -330.229408 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -98.662 Dist. restrs. and SS energy: 4.709 (S_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: 71 Temperature: 1.250000 Total energy: -1068.454321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.454321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.167854 (E_RNA) where: Base-Base interactions energy: -766.362 where: short stacking energy: -307.886 Base-Backbone interact. energy: -0.949 local terms energy: -303.856790 where: bonds (distance) C4'-P energy: -61.829 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -76.714 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -984.783326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.783326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.415813 (E_RNA) where: Base-Base interactions energy: -697.534 where: short stacking energy: -276.427 Base-Backbone interact. energy: -1.093 local terms energy: -287.788384 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -932.058606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.058606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.721878 (E_RNA) where: Base-Base interactions energy: -661.952 where: short stacking energy: -256.046 Base-Backbone interact. energy: 0.670 local terms energy: -272.439925 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -63.692 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1330.148248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.148248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.154850 (E_RNA) where: Base-Base interactions energy: -933.564 where: short stacking energy: -381.190 Base-Backbone interact. energy: -0.562 local terms energy: -397.028195 where: bonds (distance) C4'-P energy: -77.428 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -58.570 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1337.081707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.081707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.976182 (E_RNA) where: Base-Base interactions energy: -946.407 where: short stacking energy: -401.164 Base-Backbone interact. energy: -3.041 local terms energy: -388.528755 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -76.276 flat angles C4'-P-C4' energy: -86.918 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -109.280 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1296.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.858498 (E_RNA) where: Base-Base interactions energy: -912.137 where: short stacking energy: -375.578 Base-Backbone interact. energy: -1.490 local terms energy: -384.231947 where: bonds (distance) C4'-P energy: -73.337 bonds (distance) P-C4' energy: -76.870 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -101.800 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1239.239318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.239318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.180965 (E_RNA) where: Base-Base interactions energy: -896.564 where: short stacking energy: -369.930 Base-Backbone interact. energy: -1.414 local terms energy: -342.202935 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -81.660 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -99.814 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1150.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.602441 (E_RNA) where: Base-Base interactions energy: -798.716 where: short stacking energy: -324.707 Base-Backbone interact. energy: -0.825 local terms energy: -352.061343 where: bonds (distance) C4'-P energy: -76.314 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1143.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.422164 (E_RNA) where: Base-Base interactions energy: -791.920 where: short stacking energy: -357.166 Base-Backbone interact. energy: -0.065 local terms energy: -352.437112 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -97.410 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1102.070741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.070741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.555260 (E_RNA) where: Base-Base interactions energy: -779.389 where: short stacking energy: -319.386 Base-Backbone interact. energy: -1.943 local terms energy: -323.223250 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -74.455 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -78.147 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1087.594519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.594519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.308460 (E_RNA) where: Base-Base interactions energy: -818.396 where: short stacking energy: -336.718 Base-Backbone interact. energy: 2.849 local terms energy: -275.761492 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 3.714 (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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -996.224408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.224408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.454757 (E_RNA) where: Base-Base interactions energy: -690.542 where: short stacking energy: -283.328 Base-Backbone interact. energy: -1.610 local terms energy: -307.302992 where: bonds (distance) C4'-P energy: -69.096 bonds (distance) P-C4' energy: -60.781 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -954.559077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.559077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.837032 (E_RNA) where: Base-Base interactions energy: -670.068 where: short stacking energy: -284.733 Base-Backbone interact. energy: -2.060 local terms energy: -284.708895 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -72.124 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1333.736386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.260803 (E_RNA) where: Base-Base interactions energy: -945.108 where: short stacking energy: -405.874 Base-Backbone interact. energy: -2.114 local terms energy: -388.038860 where: bonds (distance) C4'-P energy: -82.746 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -105.306 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1335.067174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.067174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.277561 (E_RNA) where: Base-Base interactions energy: -945.892 where: short stacking energy: -395.993 Base-Backbone interact. energy: 1.068 local terms energy: -391.454107 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -66.117 flat angles C4'-P-C4' energy: -86.395 flat angles P-C4'-P energy: -62.562 tors. eta vs tors. theta energy: -106.029 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1278.533303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.533303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.345358 (E_RNA) where: Base-Base interactions energy: -894.874 where: short stacking energy: -368.865 Base-Backbone interact. energy: -2.554 local terms energy: -382.917273 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -78.948 flat angles C4'-P-C4' energy: -72.397 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1195.309007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.309007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.145174 (E_RNA) where: Base-Base interactions energy: -835.872 where: short stacking energy: -329.474 Base-Backbone interact. energy: 1.829 local terms energy: -362.103000 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -61.399 tors. eta vs tors. theta energy: -82.608 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1206.938787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.938787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.851387 (E_RNA) where: Base-Base interactions energy: -874.117 where: short stacking energy: -344.150 Base-Backbone interact. energy: -0.932 local terms energy: -333.802140 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -89.616 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1143.603025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.603025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.670769 (E_RNA) where: Base-Base interactions energy: -813.016 where: short stacking energy: -330.150 Base-Backbone interact. energy: -1.970 local terms energy: -330.684894 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -80.867 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1083.436743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.436743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.965339 (E_RNA) where: Base-Base interactions energy: -757.691 where: short stacking energy: -333.928 Base-Backbone interact. energy: 2.383 local terms energy: -329.657511 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -85.887 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1071.242032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.242032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.150065 (E_RNA) where: Base-Base interactions energy: -752.193 where: short stacking energy: -329.228 Base-Backbone interact. energy: 6.079 local terms energy: -332.035744 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -57.846 tors. eta vs tors. theta energy: -87.638 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1006.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.664769 (E_RNA) where: Base-Base interactions energy: -693.651 where: short stacking energy: -287.229 Base-Backbone interact. energy: -0.359 local terms energy: -314.654944 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -66.173 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -963.842510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.842510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.453092 (E_RNA) where: Base-Base interactions energy: -674.068 where: short stacking energy: -266.966 Base-Backbone interact. energy: 3.439 local terms energy: -294.823283 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1348.090236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.090236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.116768 (E_RNA) where: Base-Base interactions energy: -948.479 where: short stacking energy: -397.228 Base-Backbone interact. energy: -2.775 local terms energy: -397.863038 where: bonds (distance) C4'-P energy: -73.585 bonds (distance) P-C4' energy: -69.846 flat angles C4'-P-C4' energy: -90.842 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -110.185 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1304.820760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.820760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.813701 (E_RNA) where: Base-Base interactions energy: -941.019 where: short stacking energy: -398.719 Base-Backbone interact. energy: -1.921 local terms energy: -363.873648 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -74.428 flat angles C4'-P-C4' energy: -84.236 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -100.029 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1304.747902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.747902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.499521 (E_RNA) where: Base-Base interactions energy: -935.985 where: short stacking energy: -394.860 Base-Backbone interact. energy: -2.243 local terms energy: -368.271368 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -95.074 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1194.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.669542 (E_RNA) where: Base-Base interactions energy: -847.531 where: short stacking energy: -364.707 Base-Backbone interact. energy: -0.463 local terms energy: -350.675991 where: bonds (distance) C4'-P energy: -67.362 bonds (distance) P-C4' energy: -67.679 flat angles C4'-P-C4' energy: -80.026 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -90.393 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1185.379802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.379802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.937659 (E_RNA) where: Base-Base interactions energy: -835.795 where: short stacking energy: -340.598 Base-Backbone interact. energy: 1.983 local terms energy: -353.126212 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -94.033 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1156.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.297488 (E_RNA) where: Base-Base interactions energy: -814.228 where: short stacking energy: -325.779 Base-Backbone interact. energy: 2.009 local terms energy: -346.078204 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -78.794 flat angles C4'-P-C4' energy: -68.146 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -85.160 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1055.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.748854 (E_RNA) where: Base-Base interactions energy: -745.821 where: short stacking energy: -315.657 Base-Backbone interact. energy: -2.834 local terms energy: -308.093749 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -70.513 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1040.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.713334 (E_RNA) where: Base-Base interactions energy: -744.189 where: short stacking energy: -301.534 Base-Backbone interact. energy: 0.714 local terms energy: -299.238692 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1013.839988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.839988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.909705 (E_RNA) where: Base-Base interactions energy: -722.414 where: short stacking energy: -309.292 Base-Backbone interact. energy: -1.288 local terms energy: -294.207982 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -957.104790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.104790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.956964 (E_RNA) where: Base-Base interactions energy: -673.133 where: short stacking energy: -270.904 Base-Backbone interact. energy: -0.350 local terms energy: -286.473498 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -71.651 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1350.581854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.581854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.874055 (E_RNA) where: Base-Base interactions energy: -945.320 where: short stacking energy: -390.823 Base-Backbone interact. energy: 1.349 local terms energy: -407.903180 where: bonds (distance) C4'-P energy: -78.186 bonds (distance) P-C4' energy: -80.907 flat angles C4'-P-C4' energy: -89.893 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -100.653 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1319.099706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.099706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.469124 (E_RNA) where: Base-Base interactions energy: -938.633 where: short stacking energy: -394.428 Base-Backbone interact. energy: -1.813 local terms energy: -380.022928 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -70.551 flat angles C4'-P-C4' energy: -87.559 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -103.229 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1285.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.668131 (E_RNA) where: Base-Base interactions energy: -904.412 where: short stacking energy: -362.584 Base-Backbone interact. energy: -3.847 local terms energy: -379.408734 where: bonds (distance) C4'-P energy: -73.375 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -101.456 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1212.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.042802 (E_RNA) where: Base-Base interactions energy: -841.611 where: short stacking energy: -354.934 Base-Backbone interact. energy: -1.319 local terms energy: -372.113546 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -65.764 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -94.354 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1236.301313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.301313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.735415 (E_RNA) where: Base-Base interactions energy: -883.115 where: short stacking energy: -344.865 Base-Backbone interact. energy: -0.159 local terms energy: -354.460851 where: bonds (distance) C4'-P energy: -76.975 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -90.799 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1174.929442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.929442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.933461 (E_RNA) where: Base-Base interactions energy: -858.706 where: short stacking energy: -341.764 Base-Backbone interact. energy: -2.312 local terms energy: -315.915803 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -71.327 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -85.324 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1062.874915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.874915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.968335 (E_RNA) where: Base-Base interactions energy: -775.101 where: short stacking energy: -310.091 Base-Backbone interact. energy: -2.027 local terms energy: -287.839813 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -66.829 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1065.317449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.317449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.315383 (E_RNA) where: Base-Base interactions energy: -749.695 where: short stacking energy: -320.174 Base-Backbone interact. energy: 0.670 local terms energy: -318.290462 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -994.880514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.880514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.441432 (E_RNA) where: Base-Base interactions energy: -690.313 where: short stacking energy: -283.016 Base-Backbone interact. energy: -0.772 local terms energy: -308.356849 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -70.656 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -942.706145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.706145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.450104 (E_RNA) where: Base-Base interactions energy: -654.654 where: short stacking energy: -263.769 Base-Backbone interact. energy: -1.205 local terms energy: -289.591073 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -60.327 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1373.755972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.755972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.455409 (E_RNA) where: Base-Base interactions energy: -976.357 where: short stacking energy: -408.266 Base-Backbone interact. energy: 1.163 local terms energy: -401.261762 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -105.420 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1320.978529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.978529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.076453 (E_RNA) where: Base-Base interactions energy: -941.845 where: short stacking energy: -387.391 Base-Backbone interact. energy: -1.995 local terms energy: -379.236878 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -99.524 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1241.809516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.809516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.186918 (E_RNA) where: Base-Base interactions energy: -869.924 where: short stacking energy: -364.411 Base-Backbone interact. energy: 0.231 local terms energy: -373.494266 where: bonds (distance) C4'-P energy: -71.856 bonds (distance) P-C4' energy: -70.149 flat angles C4'-P-C4' energy: -85.619 flat angles P-C4'-P energy: -47.988 tors. eta vs tors. theta energy: -97.881 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1271.572208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.572208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.148408 (E_RNA) where: Base-Base interactions energy: -914.385 where: short stacking energy: -367.754 Base-Backbone interact. energy: -2.038 local terms energy: -356.725343 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -69.153 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -101.917 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1205.195851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.195851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.067939 (E_RNA) where: Base-Base interactions energy: -847.984 where: short stacking energy: -344.869 Base-Backbone interact. energy: -3.721 local terms energy: -356.362934 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -78.546 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -93.973 Dist. restrs. and SS energy: 2.872 (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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1215.614617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.614617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.505103 (E_RNA) where: Base-Base interactions energy: -869.707 where: short stacking energy: -372.036 Base-Backbone interact. energy: -0.714 local terms energy: -347.084837 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -90.181 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1086.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.034910 (E_RNA) where: Base-Base interactions energy: -748.964 where: short stacking energy: -305.693 Base-Backbone interact. energy: -1.478 local terms energy: -338.592380 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -78.661 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1072.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.667357 (E_RNA) where: Base-Base interactions energy: -743.490 where: short stacking energy: -308.994 Base-Backbone interact. energy: -0.182 local terms energy: -329.995675 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -70.350 flat angles C4'-P-C4' energy: -76.004 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -77.028 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1037.599226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.599226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.043760 (E_RNA) where: Base-Base interactions energy: -742.374 where: short stacking energy: -305.380 Base-Backbone interact. energy: 0.063 local terms energy: -297.732838 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -71.630 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -976.787657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.787657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.076939 (E_RNA) where: Base-Base interactions energy: -709.791 where: short stacking energy: -290.693 Base-Backbone interact. energy: -0.930 local terms energy: -267.356690 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -68.256 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1395.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.844916 (E_RNA) where: Base-Base interactions energy: -985.667 where: short stacking energy: -407.016 Base-Backbone interact. energy: 0.380 local terms energy: -412.557894 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -77.074 flat angles C4'-P-C4' energy: -89.815 flat angles P-C4'-P energy: -60.247 tors. eta vs tors. theta energy: -107.424 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1314.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.620233 (E_RNA) where: Base-Base interactions energy: -921.190 where: short stacking energy: -404.890 Base-Backbone interact. energy: -1.173 local terms energy: -393.257496 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -75.857 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -107.573 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1232.264541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.264541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.685077 (E_RNA) where: Base-Base interactions energy: -873.621 where: short stacking energy: -366.773 Base-Backbone interact. energy: -1.246 local terms energy: -358.817827 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -97.296 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1257.346386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.346386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.094837 (E_RNA) where: Base-Base interactions energy: -878.601 where: short stacking energy: -349.720 Base-Backbone interact. energy: -1.923 local terms energy: -378.571002 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -85.254 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -95.434 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1216.077345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.077345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.296413 (E_RNA) where: Base-Base interactions energy: -854.650 where: short stacking energy: -342.284 Base-Backbone interact. energy: -0.044 local terms energy: -363.602703 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -96.302 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1161.792225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.792225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.988513 (E_RNA) where: Base-Base interactions energy: -838.195 where: short stacking energy: -334.495 Base-Backbone interact. energy: -2.303 local terms energy: -323.491061 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1090.938054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.938054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.243536 (E_RNA) where: Base-Base interactions energy: -776.479 where: short stacking energy: -335.060 Base-Backbone interact. energy: 0.131 local terms energy: -315.895091 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -83.830 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1026.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.443093 (E_RNA) where: Base-Base interactions energy: -738.331 where: short stacking energy: -295.940 Base-Backbone interact. energy: -1.976 local terms energy: -287.136063 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1015.353016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.353016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.987246 (E_RNA) where: Base-Base interactions energy: -707.609 where: short stacking energy: -289.236 Base-Backbone interact. energy: 0.310 local terms energy: -309.687979 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -72.749 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -925.731662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.731662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.040970 (E_RNA) where: Base-Base interactions energy: -631.178 where: short stacking energy: -258.539 Base-Backbone interact. energy: 1.414 local terms energy: -298.277160 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -67.577 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1407.053291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.053291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.337109 (E_RNA) where: Base-Base interactions energy: -998.358 where: short stacking energy: -410.374 Base-Backbone interact. energy: -1.138 local terms energy: -409.841287 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -89.442 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -111.596 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1304.802545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.802545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.153575 (E_RNA) where: Base-Base interactions energy: -914.120 where: short stacking energy: -377.475 Base-Backbone interact. energy: -3.429 local terms energy: -388.604532 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -75.786 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -62.801 tors. eta vs tors. theta energy: -101.853 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1307.019461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.019461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.393362 (E_RNA) where: Base-Base interactions energy: -931.792 where: short stacking energy: -371.357 Base-Backbone interact. energy: -1.216 local terms energy: -376.385156 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -70.089 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -106.814 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1224.453573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.453573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.072635 (E_RNA) where: Base-Base interactions energy: -845.649 where: short stacking energy: -359.406 Base-Backbone interact. energy: -1.344 local terms energy: -380.079471 where: bonds (distance) C4'-P energy: -75.093 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -54.572 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1186.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.279757 (E_RNA) where: Base-Base interactions energy: -840.364 where: short stacking energy: -359.775 Base-Backbone interact. energy: -3.367 local terms energy: -344.548583 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -66.277 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -79.902 Dist. restrs. and SS energy: 2.047 (S_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: 78 Temperature: 1.150000 Total energy: -1180.720174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.720174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.419448 (E_RNA) where: Base-Base interactions energy: -838.345 where: short stacking energy: -343.026 Base-Backbone interact. energy: 1.903 local terms energy: -345.977599 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -71.431 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -93.571 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1072.372134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.372134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.437587 (E_RNA) where: Base-Base interactions energy: -763.157 where: short stacking energy: -315.880 Base-Backbone interact. energy: -2.757 local terms energy: -308.523976 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1045.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.128098 (E_RNA) where: Base-Base interactions energy: -709.983 where: short stacking energy: -294.836 Base-Backbone interact. energy: -2.986 local terms energy: -334.159477 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -70.022 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1006.311242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.311242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.321799 (E_RNA) where: Base-Base interactions energy: -694.507 where: short stacking energy: -276.493 Base-Backbone interact. energy: -0.250 local terms energy: -313.564966 where: bonds (distance) C4'-P energy: -67.178 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -65.777 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -935.274143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.274143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.560044 (E_RNA) where: Base-Base interactions energy: -656.210 where: short stacking energy: -250.175 Base-Backbone interact. energy: 2.919 local terms energy: -284.269271 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -68.691 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -53.027 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1385.427848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.427848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.942618 (E_RNA) where: Base-Base interactions energy: -976.729 where: short stacking energy: -417.531 Base-Backbone interact. energy: -1.582 local terms energy: -410.631538 where: bonds (distance) C4'-P energy: -70.425 bonds (distance) P-C4' energy: -83.150 flat angles C4'-P-C4' energy: -89.724 flat angles P-C4'-P energy: -57.085 tors. eta vs tors. theta energy: -110.247 Dist. restrs. and SS energy: 3.515 (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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1315.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.198477 (E_RNA) where: Base-Base interactions energy: -929.146 where: short stacking energy: -410.596 Base-Backbone interact. energy: -0.545 local terms energy: -387.507698 where: bonds (distance) C4'-P energy: -80.434 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -74.500 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -108.246 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1297.327359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.327359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.878143 (E_RNA) where: Base-Base interactions energy: -916.146 where: short stacking energy: -384.756 Base-Backbone interact. energy: -0.459 local terms energy: -382.273352 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -54.254 tors. eta vs tors. theta energy: -99.248 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1222.112947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.112947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.168807 (E_RNA) where: Base-Base interactions energy: -850.506 where: short stacking energy: -341.202 Base-Backbone interact. energy: -0.491 local terms energy: -372.171547 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -87.361 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -88.292 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1183.204650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.204650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.910583 (E_RNA) where: Base-Base interactions energy: -835.675 where: short stacking energy: -352.348 Base-Backbone interact. energy: -2.687 local terms energy: -346.548629 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -91.452 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1080.045367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.045367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.870009 (E_RNA) where: Base-Base interactions energy: -743.224 where: short stacking energy: -315.023 Base-Backbone interact. energy: -0.663 local terms energy: -337.982369 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1123.574346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.574346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.149176 (E_RNA) where: Base-Base interactions energy: -793.165 where: short stacking energy: -331.323 Base-Backbone interact. energy: 1.516 local terms energy: -333.500504 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -89.419 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1009.539091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.539091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.267333 (E_RNA) where: Base-Base interactions energy: -691.336 where: short stacking energy: -283.447 Base-Backbone interact. energy: -1.336 local terms energy: -318.595015 where: bonds (distance) C4'-P energy: -74.910 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -995.900854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.900854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.846484 (E_RNA) where: Base-Base interactions energy: -682.411 where: short stacking energy: -293.602 Base-Backbone interact. energy: 0.304 local terms energy: -315.739115 where: bonds (distance) C4'-P energy: -65.198 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 1.946 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -950.801231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.801231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.360475 (E_RNA) where: Base-Base interactions energy: -662.519 where: short stacking energy: -269.064 Base-Backbone interact. energy: -2.683 local terms energy: -287.158196 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1379.844548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.844548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.218399 (E_RNA) where: Base-Base interactions energy: -972.303 where: short stacking energy: -399.082 Base-Backbone interact. energy: -0.756 local terms energy: -410.159535 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -90.360 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -114.591 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1343.043172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.043172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.326818 (E_RNA) where: Base-Base interactions energy: -965.235 where: short stacking energy: -402.645 Base-Backbone interact. energy: -2.267 local terms energy: -376.824468 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -82.534 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -107.885 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1277.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.747876 (E_RNA) where: Base-Base interactions energy: -914.613 where: short stacking energy: -355.130 Base-Backbone interact. energy: 0.625 local terms energy: -364.760134 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -89.445 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1238.903513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.903513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.149880 (E_RNA) where: Base-Base interactions energy: -874.330 where: short stacking energy: -376.018 Base-Backbone interact. energy: -0.599 local terms energy: -365.220908 where: bonds (distance) C4'-P energy: -66.817 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -99.036 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1205.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.010466 (E_RNA) where: Base-Base interactions energy: -856.163 where: short stacking energy: -363.519 Base-Backbone interact. energy: 0.026 local terms energy: -350.873590 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -96.922 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1077.731608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.731608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.571991 (E_RNA) where: Base-Base interactions energy: -775.394 where: short stacking energy: -325.540 Base-Backbone interact. energy: -0.554 local terms energy: -302.624873 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1125.461456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.461456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.209863 (E_RNA) where: Base-Base interactions energy: -794.029 where: short stacking energy: -308.885 Base-Backbone interact. energy: 0.142 local terms energy: -334.322547 where: bonds (distance) C4'-P energy: -66.864 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: 2.748 (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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1029.615413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.615413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.354175 (E_RNA) where: Base-Base interactions energy: -721.359 where: short stacking energy: -297.949 Base-Backbone interact. energy: -1.642 local terms energy: -308.352766 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -78.865 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: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -998.427902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.427902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.514973 (E_RNA) where: Base-Base interactions energy: -709.401 where: short stacking energy: -279.111 Base-Backbone interact. energy: -1.618 local terms energy: -288.495146 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -61.658 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -919.960148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.960148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.130457 (E_RNA) where: Base-Base interactions energy: -631.080 where: short stacking energy: -248.645 Base-Backbone interact. energy: -1.188 local terms energy: -290.862882 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -57.035 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1394.707382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.707382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.391777 (E_RNA) where: Base-Base interactions energy: -975.385 where: short stacking energy: -395.608 Base-Backbone interact. energy: -1.894 local terms energy: -420.113175 where: bonds (distance) C4'-P energy: -87.156 bonds (distance) P-C4' energy: -80.982 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -54.373 tors. eta vs tors. theta energy: -114.436 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1344.555075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.555075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.301037 (E_RNA) where: Base-Base interactions energy: -953.798 where: short stacking energy: -400.214 Base-Backbone interact. energy: -2.599 local terms energy: -389.903866 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -80.280 flat angles C4'-P-C4' energy: -78.824 flat angles P-C4'-P energy: -54.771 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1275.049063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.049063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.310402 (E_RNA) where: Base-Base interactions energy: -891.340 where: short stacking energy: -374.177 Base-Backbone interact. energy: 1.145 local terms energy: -386.114772 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -79.622 flat angles C4'-P-C4' energy: -78.758 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -98.507 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1210.778452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.778452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.797250 (E_RNA) where: Base-Base interactions energy: -862.385 where: short stacking energy: -378.597 Base-Backbone interact. energy: -0.158 local terms energy: -350.254677 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -97.120 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1174.416327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.416327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.449869 (E_RNA) where: Base-Base interactions energy: -832.333 where: short stacking energy: -335.301 Base-Backbone interact. energy: -1.365 local terms energy: -341.752152 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -89.556 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1158.574818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.574818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.253966 (E_RNA) where: Base-Base interactions energy: -816.982 where: short stacking energy: -329.119 Base-Backbone interact. energy: 0.350 local terms energy: -345.622446 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -70.459 flat angles C4'-P-C4' energy: -78.035 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: 3.679 (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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1091.698366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.698366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.419023 (E_RNA) where: Base-Base interactions energy: -757.114 where: short stacking energy: -307.674 Base-Backbone interact. energy: 1.275 local terms energy: -337.579995 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -74.757 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -76.927 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1018.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.214613 (E_RNA) where: Base-Base interactions energy: -697.083 where: short stacking energy: -286.397 Base-Backbone interact. energy: -1.380 local terms energy: -322.751734 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -68.016 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -993.762496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.762496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.157636 (E_RNA) where: Base-Base interactions energy: -700.062 where: short stacking energy: -292.761 Base-Backbone interact. energy: 0.904 local terms energy: -296.999736 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -76.639 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -980.939700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.939700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.061301 (E_RNA) where: Base-Base interactions energy: -689.186 where: short stacking energy: -270.228 Base-Backbone interact. energy: -1.899 local terms energy: -291.975580 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1411.130352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.130352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.326072 (E_RNA) where: Base-Base interactions energy: -1013.693 where: short stacking energy: -406.389 Base-Backbone interact. energy: -1.576 local terms energy: -398.056685 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -88.559 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -113.686 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1316.453793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.453793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.332481 (E_RNA) where: Base-Base interactions energy: -936.610 where: short stacking energy: -408.624 Base-Backbone interact. energy: -0.723 local terms energy: -380.998820 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -78.779 flat angles C4'-P-C4' energy: -82.508 flat angles P-C4'-P energy: -48.062 tors. eta vs tors. theta energy: -112.408 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1300.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.640609 (E_RNA) where: Base-Base interactions energy: -933.723 where: short stacking energy: -381.928 Base-Backbone interact. energy: 0.049 local terms energy: -367.966472 where: bonds (distance) C4'-P energy: -62.986 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -74.998 flat angles P-C4'-P energy: -54.939 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1209.592080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.592080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.462847 (E_RNA) where: Base-Base interactions energy: -866.057 where: short stacking energy: -361.616 Base-Backbone interact. energy: -0.764 local terms energy: -344.641809 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -97.102 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1179.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.653327 (E_RNA) where: Base-Base interactions energy: -842.425 where: short stacking energy: -353.330 Base-Backbone interact. energy: -1.876 local terms energy: -337.352278 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -74.519 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -83.296 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1150.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.035194 (E_RNA) where: Base-Base interactions energy: -799.325 where: short stacking energy: -350.279 Base-Backbone interact. energy: -1.420 local terms energy: -353.290227 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -79.603 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -100.181 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1083.289289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.289289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.349434 (E_RNA) where: Base-Base interactions energy: -761.130 where: short stacking energy: -312.935 Base-Backbone interact. energy: -0.051 local terms energy: -323.168076 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1042.796084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.796084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.678917 (E_RNA) where: Base-Base interactions energy: -731.624 where: short stacking energy: -274.681 Base-Backbone interact. energy: 2.397 local terms energy: -315.451870 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -77.469 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -70.733 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -978.350751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.350751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.645437 (E_RNA) where: Base-Base interactions energy: -668.969 where: short stacking energy: -268.625 Base-Backbone interact. energy: -0.896 local terms energy: -311.779484 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -70.567 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -58.370 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -956.132513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.132513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.410891 (E_RNA) where: Base-Base interactions energy: -682.819 where: short stacking energy: -265.984 Base-Backbone interact. energy: -0.310 local terms energy: -275.281534 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -61.205 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1386.337345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.337345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.929492 (E_RNA) where: Base-Base interactions energy: -975.167 where: short stacking energy: -391.357 Base-Backbone interact. energy: -1.734 local terms energy: -412.028876 where: bonds (distance) C4'-P energy: -69.543 bonds (distance) P-C4' energy: -80.695 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -110.867 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1330.891013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.891013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.002204 (E_RNA) where: Base-Base interactions energy: -948.871 where: short stacking energy: -396.316 Base-Backbone interact. energy: -0.512 local terms energy: -382.619425 where: bonds (distance) C4'-P energy: -66.088 bonds (distance) P-C4' energy: -81.519 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -96.049 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1301.625640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.625640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.070212 (E_RNA) where: Base-Base interactions energy: -912.531 where: short stacking energy: -396.647 Base-Backbone interact. energy: -1.555 local terms energy: -388.984474 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -80.163 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -108.348 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1223.597523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.597523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.722941 (E_RNA) where: Base-Base interactions energy: -868.803 where: short stacking energy: -348.227 Base-Backbone interact. energy: -1.580 local terms energy: -355.340300 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -78.917 flat angles C4'-P-C4' energy: -71.676 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1176.181940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.181940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.668044 (E_RNA) where: Base-Base interactions energy: -829.213 where: short stacking energy: -348.917 Base-Backbone interact. energy: -1.440 local terms energy: -349.014908 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -55.033 tors. eta vs tors. theta energy: -92.618 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1136.130654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.130654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.294332 (E_RNA) where: Base-Base interactions energy: -800.767 where: short stacking energy: -333.873 Base-Backbone interact. energy: -1.455 local terms energy: -335.072483 where: bonds (distance) C4'-P energy: -72.189 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -69.827 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -93.174 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1075.102403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.102403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.339856 (E_RNA) where: Base-Base interactions energy: -748.870 where: short stacking energy: -317.616 Base-Backbone interact. energy: -0.758 local terms energy: -326.711589 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -80.675 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1035.805811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.805811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.748116 (E_RNA) where: Base-Base interactions energy: -712.566 where: short stacking energy: -287.271 Base-Backbone interact. energy: -0.924 local terms energy: -324.257525 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -69.698 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -73.062 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1011.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.747105 (E_RNA) where: Base-Base interactions energy: -707.678 where: short stacking energy: -294.048 Base-Backbone interact. energy: 3.937 local terms energy: -309.005642 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -69.468 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -910.782242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.782242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.813265 (E_RNA) where: Base-Base interactions energy: -646.872 where: short stacking energy: -267.666 Base-Backbone interact. energy: 0.063 local terms energy: -266.003963 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1384.006655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.006655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.593332 (E_RNA) where: Base-Base interactions energy: -983.687 where: short stacking energy: -400.007 Base-Backbone interact. energy: -1.792 local terms energy: -401.114621 where: bonds (distance) C4'-P energy: -71.770 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -90.513 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -103.704 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1329.258619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.258619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.026423 (E_RNA) where: Base-Base interactions energy: -936.116 where: short stacking energy: -403.536 Base-Backbone interact. energy: -1.311 local terms energy: -393.599880 where: bonds (distance) C4'-P energy: -65.518 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -108.038 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1257.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.436497 (E_RNA) where: Base-Base interactions energy: -869.070 where: short stacking energy: -373.529 Base-Backbone interact. energy: -1.250 local terms energy: -389.116472 where: bonds (distance) C4'-P energy: -70.158 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -84.033 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -102.264 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1244.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.478549 (E_RNA) where: Base-Base interactions energy: -869.653 where: short stacking energy: -355.976 Base-Backbone interact. energy: -1.190 local terms energy: -375.636121 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -102.924 Dist. restrs. and SS energy: 1.747 (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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1187.510618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.510618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.996777 (E_RNA) where: Base-Base interactions energy: -826.605 where: short stacking energy: -358.138 Base-Backbone interact. energy: -1.561 local terms energy: -360.830981 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -103.703 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1138.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.206429 (E_RNA) where: Base-Base interactions energy: -810.450 where: short stacking energy: -341.182 Base-Backbone interact. energy: -1.956 local terms energy: -328.801070 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -90.595 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1062.984990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.984990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.114689 (E_RNA) where: Base-Base interactions energy: -764.590 where: short stacking energy: -297.573 Base-Backbone interact. energy: -1.393 local terms energy: -298.131852 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -66.506 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -71.623 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1011.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.635693 (E_RNA) where: Base-Base interactions energy: -707.815 where: short stacking energy: -269.409 Base-Backbone interact. energy: -1.981 local terms energy: -302.840237 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1047.232684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.232684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.736373 (E_RNA) where: Base-Base interactions energy: -734.218 where: short stacking energy: -298.559 Base-Backbone interact. energy: -1.316 local terms energy: -313.203066 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -77.092 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -938.288740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.288740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.803425 (E_RNA) where: Base-Base interactions energy: -662.725 where: short stacking energy: -278.676 Base-Backbone interact. energy: -1.763 local terms energy: -275.315858 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -64.051 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1397.659322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.659322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.375398 (E_RNA) where: Base-Base interactions energy: -1004.886 where: short stacking energy: -407.849 Base-Backbone interact. energy: -0.390 local terms energy: -395.099658 where: bonds (distance) C4'-P energy: -79.108 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -77.760 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -106.635 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1323.563575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.563575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.086307 (E_RNA) where: Base-Base interactions energy: -933.336 where: short stacking energy: -368.977 Base-Backbone interact. energy: -3.068 local terms energy: -388.682869 where: bonds (distance) C4'-P energy: -73.408 bonds (distance) P-C4' energy: -76.073 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -104.497 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1251.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.371579 (E_RNA) where: Base-Base interactions energy: -867.099 where: short stacking energy: -352.772 Base-Backbone interact. energy: -1.298 local terms energy: -383.974616 where: bonds (distance) C4'-P energy: -81.160 bonds (distance) P-C4' energy: -83.631 flat angles C4'-P-C4' energy: -87.352 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -85.828 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1299.199989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.199989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.688140 (E_RNA) where: Base-Base interactions energy: -924.249 where: short stacking energy: -386.992 Base-Backbone interact. energy: -0.869 local terms energy: -376.569535 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -87.498 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1192.037898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.037898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.779687 (E_RNA) where: Base-Base interactions energy: -835.775 where: short stacking energy: -355.872 Base-Backbone interact. energy: -1.374 local terms energy: -356.630539 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -54.272 tors. eta vs tors. theta energy: -89.236 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1155.314731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.138682 (E_RNA) where: Base-Base interactions energy: -812.464 where: short stacking energy: -321.773 Base-Backbone interact. energy: -0.512 local terms energy: -344.162472 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1062.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.221758 (E_RNA) where: Base-Base interactions energy: -743.127 where: short stacking energy: -300.781 Base-Backbone interact. energy: -1.557 local terms energy: -321.538387 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -58.460 tors. eta vs tors. theta energy: -64.522 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1028.205465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.205465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.787733 (E_RNA) where: Base-Base interactions energy: -727.740 where: short stacking energy: -286.258 Base-Backbone interact. energy: -0.560 local terms energy: -302.488240 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -72.940 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1013.162738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.162738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.193931 (E_RNA) where: Base-Base interactions energy: -710.632 where: short stacking energy: -299.158 Base-Backbone interact. energy: 0.994 local terms energy: -305.556290 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -52.496 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -952.332212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.332212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.684858 (E_RNA) where: Base-Base interactions energy: -655.508 where: short stacking energy: -261.025 Base-Backbone interact. energy: -2.049 local terms energy: -296.128059 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1382.266543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.266543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.184290 (E_RNA) where: Base-Base interactions energy: -994.060 where: short stacking energy: -398.485 Base-Backbone interact. energy: -1.566 local terms energy: -390.557814 where: bonds (distance) C4'-P energy: -71.870 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -88.897 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -109.121 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1313.736653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.736653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.568289 (E_RNA) where: Base-Base interactions energy: -897.707 where: short stacking energy: -377.608 Base-Backbone interact. energy: -1.525 local terms energy: -415.336585 where: bonds (distance) C4'-P energy: -76.413 bonds (distance) P-C4' energy: -80.877 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -104.908 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1322.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.897988 (E_RNA) where: Base-Base interactions energy: -937.023 where: short stacking energy: -393.772 Base-Backbone interact. energy: -0.723 local terms energy: -387.152741 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -79.291 flat angles C4'-P-C4' energy: -84.370 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -107.855 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1211.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.462299 (E_RNA) where: Base-Base interactions energy: -859.531 where: short stacking energy: -347.352 Base-Backbone interact. energy: -0.394 local terms energy: -354.537538 where: bonds (distance) C4'-P energy: -64.364 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -94.175 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1167.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.035988 (E_RNA) where: Base-Base interactions energy: -825.839 where: short stacking energy: -347.837 Base-Backbone interact. energy: 1.363 local terms energy: -345.560378 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -77.964 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -92.398 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1180.142790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.142790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.040795 (E_RNA) where: Base-Base interactions energy: -826.154 where: short stacking energy: -342.351 Base-Backbone interact. energy: -0.886 local terms energy: -355.000054 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -76.002 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -90.994 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1086.276555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.276555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.089857 (E_RNA) where: Base-Base interactions energy: -747.277 where: short stacking energy: -317.994 Base-Backbone interact. energy: -0.204 local terms energy: -340.609164 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -63.847 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -94.849 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1056.674625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.674625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.428422 (E_RNA) where: Base-Base interactions energy: -742.593 where: short stacking energy: -318.127 Base-Backbone interact. energy: 2.739 local terms energy: -318.574606 where: bonds (distance) C4'-P energy: -71.631 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -68.768 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -987.729729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.729729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.238585 (E_RNA) where: Base-Base interactions energy: -718.033 where: short stacking energy: -299.995 Base-Backbone interact. energy: -1.094 local terms energy: -270.112103 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -68.380 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -972.006203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.006203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.814209 (E_RNA) where: Base-Base interactions energy: -691.606 where: short stacking energy: -283.328 Base-Backbone interact. energy: 0.953 local terms energy: -283.161444 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1410.563775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.563775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.458808 (E_RNA) where: Base-Base interactions energy: -999.444 where: short stacking energy: -412.757 Base-Backbone interact. energy: 0.066 local terms energy: -413.080948 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -91.967 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -114.170 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1359.538461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.538461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.432626 (E_RNA) where: Base-Base interactions energy: -957.553 where: short stacking energy: -413.183 Base-Backbone interact. energy: -0.230 local terms energy: -404.649810 where: bonds (distance) C4'-P energy: -77.605 bonds (distance) P-C4' energy: -67.764 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -57.616 tors. eta vs tors. theta energy: -116.103 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1302.605026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.605026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.978154 (E_RNA) where: Base-Base interactions energy: -909.373 where: short stacking energy: -382.373 Base-Backbone interact. energy: 0.695 local terms energy: -395.299904 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -108.329 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1200.619663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.619663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.476848 (E_RNA) where: Base-Base interactions energy: -834.357 where: short stacking energy: -351.140 Base-Backbone interact. energy: -1.754 local terms energy: -367.366176 where: bonds (distance) C4'-P energy: -66.639 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -76.863 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -92.670 Dist. restrs. and SS energy: 2.857 (S_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: 87 Temperature: 1.100000 Total energy: -1214.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.489882 (E_RNA) where: Base-Base interactions energy: -878.238 where: short stacking energy: -360.761 Base-Backbone interact. energy: -0.785 local terms energy: -338.466883 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -94.016 Dist. restrs. and SS energy: 2.698 (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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1144.379061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.379061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.088555 (E_RNA) where: Base-Base interactions energy: -787.071 where: short stacking energy: -348.721 Base-Backbone interact. energy: -1.349 local terms energy: -359.668769 where: bonds (distance) C4'-P energy: -65.650 bonds (distance) P-C4' energy: -73.920 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -91.395 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1060.338625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.338625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.574339 (E_RNA) where: Base-Base interactions energy: -744.104 where: short stacking energy: -297.974 Base-Backbone interact. energy: -0.745 local terms energy: -317.725210 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -65.478 flat angles C4'-P-C4' energy: -78.464 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: 2.236 (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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1006.705420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.705420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.574944 (E_RNA) where: Base-Base interactions energy: -703.671 where: short stacking energy: -287.689 Base-Backbone interact. energy: -1.922 local terms energy: -303.981656 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -67.039 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1009.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.957159 (E_RNA) where: Base-Base interactions energy: -700.146 where: short stacking energy: -278.098 Base-Backbone interact. energy: -1.969 local terms energy: -308.842075 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -67.118 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -944.635931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.635931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.766751 (E_RNA) where: Base-Base interactions energy: -680.023 where: short stacking energy: -278.454 Base-Backbone interact. energy: -0.060 local terms energy: -266.683017 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -58.902 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1403.674777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.674777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.382622 (E_RNA) where: Base-Base interactions energy: -991.541 where: short stacking energy: -412.486 Base-Backbone interact. energy: -0.136 local terms energy: -414.705680 where: bonds (distance) C4'-P energy: -80.416 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -88.792 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -110.773 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1320.283459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.283459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.543248 (E_RNA) where: Base-Base interactions energy: -933.588 where: short stacking energy: -397.860 Base-Backbone interact. energy: -2.047 local terms energy: -385.908204 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -70.819 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -115.288 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1282.123464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.263830 (E_RNA) where: Base-Base interactions energy: -899.580 where: short stacking energy: -387.922 Base-Backbone interact. energy: -0.655 local terms energy: -383.028967 where: bonds (distance) C4'-P energy: -74.010 bonds (distance) P-C4' energy: -79.121 flat angles C4'-P-C4' energy: -75.709 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -102.165 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1196.897028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.897028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.177770 (E_RNA) where: Base-Base interactions energy: -838.301 where: short stacking energy: -351.266 Base-Backbone interact. energy: -0.331 local terms energy: -360.546124 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -96.843 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1239.657285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.657285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.136844 (E_RNA) where: Base-Base interactions energy: -888.102 where: short stacking energy: -360.648 Base-Backbone interact. energy: 3.731 local terms energy: -356.765972 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -69.012 flat angles C4'-P-C4' energy: -81.261 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -95.969 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1150.358758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.358758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.039984 (E_RNA) where: Base-Base interactions energy: -794.485 where: short stacking energy: -340.468 Base-Backbone interact. energy: -1.027 local terms energy: -357.528811 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -62.393 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1092.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.468153 (E_RNA) where: Base-Base interactions energy: -773.971 where: short stacking energy: -322.038 Base-Backbone interact. energy: 0.753 local terms energy: -321.250488 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -87.975 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1015.340036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.340036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.811963 (E_RNA) where: Base-Base interactions energy: -737.032 where: short stacking energy: -309.061 Base-Backbone interact. energy: -1.498 local terms energy: -281.281670 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1004.169545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.169545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.228407 (E_RNA) where: Base-Base interactions energy: -715.760 where: short stacking energy: -294.295 Base-Backbone interact. energy: 2.026 local terms energy: -292.494150 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -71.228 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: 88 Temperature: 1.350000 Total energy: -966.762977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.762977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.488633 (E_RNA) where: Base-Base interactions energy: -690.459 where: short stacking energy: -260.315 Base-Backbone interact. energy: -0.580 local terms energy: -278.449730 where: bonds (distance) C4'-P energy: -67.532 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1394.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.515570 (E_RNA) where: Base-Base interactions energy: -986.052 where: short stacking energy: -405.753 Base-Backbone interact. energy: 2.208 local terms energy: -413.672264 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -83.987 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -108.307 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1323.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.736532 (E_RNA) where: Base-Base interactions energy: -925.295 where: short stacking energy: -390.272 Base-Backbone interact. energy: -0.540 local terms energy: -398.901669 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -71.221 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -103.806 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1290.139255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.139255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.592972 (E_RNA) where: Base-Base interactions energy: -913.898 where: short stacking energy: -375.366 Base-Backbone interact. energy: -0.271 local terms energy: -377.423531 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -82.558 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -99.940 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1244.021870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.021870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.227751 (E_RNA) where: Base-Base interactions energy: -888.296 where: short stacking energy: -367.494 Base-Backbone interact. energy: 0.415 local terms energy: -357.346221 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -84.726 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -94.193 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1178.099795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.099795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.803277 (E_RNA) where: Base-Base interactions energy: -823.968 where: short stacking energy: -357.544 Base-Backbone interact. energy: -0.634 local terms energy: -356.201312 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -96.123 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1121.842637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.842637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.469518 (E_RNA) where: Base-Base interactions energy: -798.798 where: short stacking energy: -335.468 Base-Backbone interact. energy: 1.888 local terms energy: -327.559681 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -70.567 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -84.702 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1169.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.843102 (E_RNA) where: Base-Base interactions energy: -826.371 where: short stacking energy: -336.975 Base-Backbone interact. energy: -0.249 local terms energy: -345.222578 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -94.278 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1055.937062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.937062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.089253 (E_RNA) where: Base-Base interactions energy: -737.733 where: short stacking energy: -311.290 Base-Backbone interact. energy: -0.168 local terms energy: -321.188016 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -81.598 Dist. restrs. and SS energy: 3.152 (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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1017.354599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.354599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.283251 (E_RNA) where: Base-Base interactions energy: -716.367 where: short stacking energy: -278.939 Base-Backbone interact. energy: -0.438 local terms energy: -301.478259 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -913.042485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.042485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.111757 (E_RNA) where: Base-Base interactions energy: -638.991 where: short stacking energy: -250.323 Base-Backbone interact. energy: 0.653 local terms energy: -276.774214 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -45.585 tors. eta vs tors. theta energy: -54.237 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1389.028786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.028786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.755496 (E_RNA) where: Base-Base interactions energy: -969.928 where: short stacking energy: -409.139 Base-Backbone interact. energy: -1.247 local terms energy: -420.580047 where: bonds (distance) C4'-P energy: -78.548 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -61.832 tors. eta vs tors. theta energy: -115.398 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1329.057350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.057350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.154126 (E_RNA) where: Base-Base interactions energy: -950.315 where: short stacking energy: -400.387 Base-Backbone interact. energy: 2.413 local terms energy: -382.252409 where: bonds (distance) C4'-P energy: -77.420 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -82.274 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -101.782 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1305.598456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.598456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.825192 (E_RNA) where: Base-Base interactions energy: -911.009 where: short stacking energy: -384.924 Base-Backbone interact. energy: -0.963 local terms energy: -395.852971 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -77.641 flat angles C4'-P-C4' energy: -89.846 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -104.230 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1272.175564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.175564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.376386 (E_RNA) where: Base-Base interactions energy: -913.709 where: short stacking energy: -387.937 Base-Backbone interact. energy: -0.094 local terms energy: -359.573896 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -81.740 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -96.969 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1151.127777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.127777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.358342 (E_RNA) where: Base-Base interactions energy: -820.920 where: short stacking energy: -337.365 Base-Backbone interact. energy: -0.403 local terms energy: -331.035209 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -76.967 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -87.912 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1172.598887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.598887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.642985 (E_RNA) where: Base-Base interactions energy: -859.939 where: short stacking energy: -353.029 Base-Backbone interact. energy: -1.187 local terms energy: -313.517301 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -95.414 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1139.622976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.622976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.333778 (E_RNA) where: Base-Base interactions energy: -776.431 where: short stacking energy: -316.587 Base-Backbone interact. energy: 0.429 local terms energy: -366.331978 where: bonds (distance) C4'-P energy: -68.701 bonds (distance) P-C4' energy: -78.312 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -91.221 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1032.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.121523 (E_RNA) where: Base-Base interactions energy: -746.413 where: short stacking energy: -306.330 Base-Backbone interact. energy: -1.609 local terms energy: -286.099577 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -72.542 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1021.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.675062 (E_RNA) where: Base-Base interactions energy: -711.758 where: short stacking energy: -298.317 Base-Backbone interact. energy: -0.731 local terms energy: -310.186011 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -965.336444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.336444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.979946 (E_RNA) where: Base-Base interactions energy: -669.550 where: short stacking energy: -277.153 Base-Backbone interact. energy: 2.198 local terms energy: -301.628498 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -60.553 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1388.038903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.038903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.309223 (E_RNA) where: Base-Base interactions energy: -976.548 where: short stacking energy: -411.719 Base-Backbone interact. energy: -0.560 local terms energy: -413.200643 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -76.086 flat angles C4'-P-C4' energy: -86.372 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -115.594 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1305.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.339562 (E_RNA) where: Base-Base interactions energy: -921.026 where: short stacking energy: -387.595 Base-Backbone interact. energy: -0.915 local terms energy: -385.398876 where: bonds (distance) C4'-P energy: -74.155 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -84.972 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -96.411 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1334.665390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.665390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.859891 (E_RNA) where: Base-Base interactions energy: -924.454 where: short stacking energy: -399.586 Base-Backbone interact. energy: -2.709 local terms energy: -408.696662 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -74.272 flat angles C4'-P-C4' energy: -86.691 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -105.510 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1238.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.900296 (E_RNA) where: Base-Base interactions energy: -864.826 where: short stacking energy: -354.091 Base-Backbone interact. energy: -1.977 local terms energy: -373.097423 where: bonds (distance) C4'-P energy: -69.214 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -96.447 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1197.468724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.468724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.604641 (E_RNA) where: Base-Base interactions energy: -842.223 where: short stacking energy: -363.179 Base-Backbone interact. energy: 0.418 local terms energy: -356.799628 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -63.533 flat angles C4'-P-C4' energy: -82.531 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -94.904 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1149.022000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.022000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.345722 (E_RNA) where: Base-Base interactions energy: -805.949 where: short stacking energy: -335.369 Base-Backbone interact. energy: -1.747 local terms energy: -343.648979 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -71.480 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -85.350 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1105.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.953505 (E_RNA) where: Base-Base interactions energy: -773.119 where: short stacking energy: -319.256 Base-Backbone interact. energy: -1.450 local terms energy: -332.384537 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1011.086961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.086961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.084521 (E_RNA) where: Base-Base interactions energy: -687.270 where: short stacking energy: -280.739 Base-Backbone interact. energy: -1.228 local terms energy: -324.586803 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1016.888818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.888818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.353598 (E_RNA) where: Base-Base interactions energy: -727.654 where: short stacking energy: -302.112 Base-Backbone interact. energy: -2.114 local terms energy: -288.585826 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -75.384 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -968.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.095739 (E_RNA) where: Base-Base interactions energy: -675.560 where: short stacking energy: -274.097 Base-Backbone interact. energy: -0.012 local terms energy: -295.523019 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -69.671 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1391.402890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.402890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.140822 (E_RNA) where: Base-Base interactions energy: -997.262 where: short stacking energy: -420.790 Base-Backbone interact. energy: 0.894 local terms energy: -397.772642 where: bonds (distance) C4'-P energy: -76.578 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -113.024 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1317.884155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.884155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.545749 (E_RNA) where: Base-Base interactions energy: -938.356 where: short stacking energy: -392.745 Base-Backbone interact. energy: -2.520 local terms energy: -378.670414 where: bonds (distance) C4'-P energy: -75.414 bonds (distance) P-C4' energy: -75.072 flat angles C4'-P-C4' energy: -77.965 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -94.259 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1321.416378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.416378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.387453 (E_RNA) where: Base-Base interactions energy: -941.029 where: short stacking energy: -381.685 Base-Backbone interact. energy: -2.715 local terms energy: -380.643091 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -109.127 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1256.000471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.000471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.717906 (E_RNA) where: Base-Base interactions energy: -902.236 where: short stacking energy: -363.152 Base-Backbone interact. energy: -1.619 local terms energy: -353.862397 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -73.518 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -97.627 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1174.918203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.918203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.016150 (E_RNA) where: Base-Base interactions energy: -807.047 where: short stacking energy: -348.765 Base-Backbone interact. energy: -2.307 local terms energy: -367.661988 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -72.740 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -89.297 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1154.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.460382 (E_RNA) where: Base-Base interactions energy: -811.237 where: short stacking energy: -332.473 Base-Backbone interact. energy: -0.060 local terms energy: -345.163966 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -90.507 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1121.184406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.184406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.724912 (E_RNA) where: Base-Base interactions energy: -799.729 where: short stacking energy: -332.633 Base-Backbone interact. energy: 1.468 local terms energy: -324.464198 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -86.811 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1021.004468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.004468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.090653 (E_RNA) where: Base-Base interactions energy: -709.259 where: short stacking energy: -294.025 Base-Backbone interact. energy: -1.902 local terms energy: -311.930493 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -70.706 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -986.020895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.020895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.203910 (E_RNA) where: Base-Base interactions energy: -695.616 where: short stacking energy: -276.685 Base-Backbone interact. energy: 0.617 local terms energy: -294.205056 where: bonds (distance) C4'-P energy: -71.294 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -921.988384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.988384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.666169 (E_RNA) where: Base-Base interactions energy: -657.115 where: short stacking energy: -264.145 Base-Backbone interact. energy: 0.881 local terms energy: -269.431667 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -57.965 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1412.821916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.821916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.393517 (E_RNA) where: Base-Base interactions energy: -1009.750 where: short stacking energy: -409.694 Base-Backbone interact. energy: 1.383 local terms energy: -407.026619 where: bonds (distance) C4'-P energy: -77.444 bonds (distance) P-C4' energy: -80.706 flat angles C4'-P-C4' energy: -83.546 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -112.330 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1338.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.346737 (E_RNA) where: Base-Base interactions energy: -940.974 where: short stacking energy: -394.039 Base-Backbone interact. energy: -0.962 local terms energy: -398.410173 where: bonds (distance) C4'-P energy: -74.881 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -109.647 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1295.557938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.557938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.485926 (E_RNA) where: Base-Base interactions energy: -901.917 where: short stacking energy: -378.471 Base-Backbone interact. energy: -1.022 local terms energy: -393.547291 where: bonds (distance) C4'-P energy: -71.668 bonds (distance) P-C4' energy: -88.593 flat angles C4'-P-C4' energy: -77.655 flat angles P-C4'-P energy: -58.789 tors. eta vs tors. theta energy: -96.843 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1261.138811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.138811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.610108 (E_RNA) where: Base-Base interactions energy: -886.610 where: short stacking energy: -376.702 Base-Backbone interact. energy: 0.926 local terms energy: -377.926115 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -88.116 flat angles P-C4'-P energy: -54.216 tors. eta vs tors. theta energy: -102.529 Dist. restrs. and SS energy: 2.471 (S_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: 93 Temperature: 1.100000 Total energy: -1186.096344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.096344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.334212 (E_RNA) where: Base-Base interactions energy: -828.369 where: short stacking energy: -349.185 Base-Backbone interact. energy: -0.942 local terms energy: -360.023579 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -65.885 flat angles C4'-P-C4' energy: -74.599 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -91.995 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1102.051167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.051167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.255651 (E_RNA) where: Base-Base interactions energy: -762.270 where: short stacking energy: -303.240 Base-Backbone interact. energy: -1.610 local terms energy: -341.375648 where: bonds (distance) C4'-P energy: -65.860 bonds (distance) P-C4' energy: -70.482 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -79.457 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: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1103.003553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.003553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.426503 (E_RNA) where: Base-Base interactions energy: -770.819 where: short stacking energy: -314.081 Base-Backbone interact. energy: -1.980 local terms energy: -332.627620 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -67.246 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -81.222 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: 93 Temperature: 1.250000 Total energy: -1053.985020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.985020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.169480 (E_RNA) where: Base-Base interactions energy: -757.412 where: short stacking energy: -307.531 Base-Backbone interact. energy: 0.532 local terms energy: -300.289131 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -54.812 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -53.331 tors. eta vs tors. theta energy: -74.316 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1029.324316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.324316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.483081 (E_RNA) where: Base-Base interactions energy: -719.945 where: short stacking energy: -290.096 Base-Backbone interact. energy: -2.131 local terms energy: -310.407064 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -73.884 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -939.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.532769 (E_RNA) where: Base-Base interactions energy: -659.366 where: short stacking energy: -257.427 Base-Backbone interact. energy: 3.016 local terms energy: -285.183229 where: bonds (distance) C4'-P energy: -67.886 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -55.424 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1396.507536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.507536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.528573 (E_RNA) where: Base-Base interactions energy: -991.467 where: short stacking energy: -396.150 Base-Backbone interact. energy: -2.173 local terms energy: -404.888450 where: bonds (distance) C4'-P energy: -74.049 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -81.456 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -106.114 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1350.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.472643 (E_RNA) where: Base-Base interactions energy: -955.130 where: short stacking energy: -401.576 Base-Backbone interact. energy: -1.630 local terms energy: -394.712679 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -79.242 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -107.908 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1272.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.509649 (E_RNA) where: Base-Base interactions energy: -915.103 where: short stacking energy: -365.753 Base-Backbone interact. energy: 0.721 local terms energy: -360.127344 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -68.467 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -90.864 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1243.268274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.268274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.846773 (E_RNA) where: Base-Base interactions energy: -889.755 where: short stacking energy: -358.531 Base-Backbone interact. energy: -0.085 local terms energy: -355.006404 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -86.581 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1167.848385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.848385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.911776 (E_RNA) where: Base-Base interactions energy: -816.873 where: short stacking energy: -350.923 Base-Backbone interact. energy: 2.975 local terms energy: -356.013742 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -59.363 tors. eta vs tors. theta energy: -88.107 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1150.833034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.833034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.192883 (E_RNA) where: Base-Base interactions energy: -809.052 where: short stacking energy: -346.873 Base-Backbone interact. energy: -1.795 local terms energy: -342.345701 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -80.458 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -85.690 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1105.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.994976 (E_RNA) where: Base-Base interactions energy: -760.553 where: short stacking energy: -305.842 Base-Backbone interact. energy: 0.692 local terms energy: -347.134427 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -86.241 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1011.979718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.979718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.641978 (E_RNA) where: Base-Base interactions energy: -714.363 where: short stacking energy: -292.655 Base-Backbone interact. energy: 2.396 local terms energy: -301.674322 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -67.893 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1026.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.794142 (E_RNA) where: Base-Base interactions energy: -721.960 where: short stacking energy: -302.837 Base-Backbone interact. energy: -0.472 local terms energy: -305.362937 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -67.462 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -920.176441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.176441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.127719 (E_RNA) where: Base-Base interactions energy: -638.685 where: short stacking energy: -259.314 Base-Backbone interact. energy: 0.023 local terms energy: -288.465741 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1401.180077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.134977 (E_RNA) where: Base-Base interactions energy: -1003.416 where: short stacking energy: -410.095 Base-Backbone interact. energy: -1.851 local terms energy: -397.867223 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -91.167 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -102.253 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1361.825375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.825375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.431628 (E_RNA) where: Base-Base interactions energy: -971.668 where: short stacking energy: -416.471 Base-Backbone interact. energy: -1.544 local terms energy: -390.219503 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -90.376 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -112.723 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1260.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.490267 (E_RNA) where: Base-Base interactions energy: -892.379 where: short stacking energy: -364.578 Base-Backbone interact. energy: -0.860 local terms energy: -369.251460 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -87.426 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -96.752 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1249.178045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.178045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.626123 (E_RNA) where: Base-Base interactions energy: -892.729 where: short stacking energy: -372.893 Base-Backbone interact. energy: -0.868 local terms energy: -357.028305 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -67.958 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -100.206 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1184.750456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.750456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.101322 (E_RNA) where: Base-Base interactions energy: -854.601 where: short stacking energy: -356.755 Base-Backbone interact. energy: -0.792 local terms energy: -331.708731 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1153.081992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.081992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.113272 (E_RNA) where: Base-Base interactions energy: -796.984 where: short stacking energy: -331.947 Base-Backbone interact. energy: 3.194 local terms energy: -360.323546 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -85.595 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1118.216029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.216029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.843994 (E_RNA) where: Base-Base interactions energy: -788.035 where: short stacking energy: -318.376 Base-Backbone interact. energy: 0.030 local terms energy: -332.839110 where: bonds (distance) C4'-P energy: -67.941 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1009.591410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.591410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.747771 (E_RNA) where: Base-Base interactions energy: -699.259 where: short stacking energy: -276.538 Base-Backbone interact. energy: 3.929 local terms energy: -316.418344 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -74.453 flat angles C4'-P-C4' energy: -72.383 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 2.156 (S_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: 95 Temperature: 1.300000 Total energy: -1006.858173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.520687 (E_RNA) where: Base-Base interactions energy: -701.306 where: short stacking energy: -278.421 Base-Backbone interact. energy: -1.301 local terms energy: -305.913719 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -71.128 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -967.866395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.866395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.365956 (E_RNA) where: Base-Base interactions energy: -686.691 where: short stacking energy: -280.170 Base-Backbone interact. energy: -0.849 local terms energy: -281.826013 where: bonds (distance) C4'-P energy: -70.605 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1405.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.822916 (E_RNA) where: Base-Base interactions energy: -986.613 where: short stacking energy: -408.787 Base-Backbone interact. energy: -0.804 local terms energy: -420.405792 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -110.361 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1356.221390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.221390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.794342 (E_RNA) where: Base-Base interactions energy: -940.539 where: short stacking energy: -393.519 Base-Backbone interact. energy: -2.210 local terms energy: -415.045439 where: bonds (distance) C4'-P energy: -78.664 bonds (distance) P-C4' energy: -82.396 flat angles C4'-P-C4' energy: -83.042 flat angles P-C4'-P energy: -57.382 tors. eta vs tors. theta energy: -113.562 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1310.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.726534 (E_RNA) where: Base-Base interactions energy: -934.886 where: short stacking energy: -385.803 Base-Backbone interact. energy: -4.157 local terms energy: -372.683322 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -69.318 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -102.102 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1243.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.113831 (E_RNA) where: Base-Base interactions energy: -877.567 where: short stacking energy: -347.956 Base-Backbone interact. energy: -1.411 local terms energy: -367.135798 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -78.583 flat angles C4'-P-C4' energy: -83.273 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -93.555 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1183.903692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.903692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.524221 (E_RNA) where: Base-Base interactions energy: -828.305 where: short stacking energy: -339.526 Base-Backbone interact. energy: 0.697 local terms energy: -358.915719 where: bonds (distance) C4'-P energy: -70.678 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -77.091 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -80.213 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: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1097.624729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.624729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.095650 (E_RNA) where: Base-Base interactions energy: -767.063 where: short stacking energy: -310.670 Base-Backbone interact. energy: -1.496 local terms energy: -331.536654 where: bonds (distance) C4'-P energy: -69.357 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 2.471 (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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1070.589109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.589109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.101254 (E_RNA) where: Base-Base interactions energy: -754.527 where: short stacking energy: -314.636 Base-Backbone interact. energy: -0.854 local terms energy: -317.720194 where: bonds (distance) C4'-P energy: -72.712 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -68.421 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -70.450 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1069.202049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.202049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.316550 (E_RNA) where: Base-Base interactions energy: -747.131 where: short stacking energy: -288.508 Base-Backbone interact. energy: -0.946 local terms energy: -323.239997 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -67.236 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1012.307682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.307682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.425738 (E_RNA) where: Base-Base interactions energy: -733.804 where: short stacking energy: -290.716 Base-Backbone interact. energy: -0.469 local terms energy: -279.153342 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -75.539 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1030.917897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.917897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.276340 (E_RNA) where: Base-Base interactions energy: -731.594 where: short stacking energy: -309.993 Base-Backbone interact. energy: 3.622 local terms energy: -305.304756 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -77.330 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1393.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.474657 (E_RNA) where: Base-Base interactions energy: -1009.632 where: short stacking energy: -420.775 Base-Backbone interact. energy: -1.020 local terms energy: -386.822096 where: bonds (distance) C4'-P energy: -76.434 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -107.182 Dist. restrs. and SS energy: 3.495 (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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1344.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.242105 (E_RNA) where: Base-Base interactions energy: -939.894 where: short stacking energy: -405.802 Base-Backbone interact. energy: -2.221 local terms energy: -404.127871 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -75.922 flat angles C4'-P-C4' energy: -91.375 flat angles P-C4'-P energy: -63.089 tors. eta vs tors. theta energy: -116.028 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1308.694645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.694645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.571463 (E_RNA) where: Base-Base interactions energy: -925.927 where: short stacking energy: -377.633 Base-Backbone interact. energy: 0.696 local terms energy: -384.339561 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -101.315 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1252.264498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.264498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.265275 (E_RNA) where: Base-Base interactions energy: -887.126 where: short stacking energy: -378.582 Base-Backbone interact. energy: -1.018 local terms energy: -365.121167 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -100.777 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1203.927091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.927091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.034967 (E_RNA) where: Base-Base interactions energy: -849.339 where: short stacking energy: -377.244 Base-Backbone interact. energy: 1.396 local terms energy: -358.091554 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1094.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.512384 (E_RNA) where: Base-Base interactions energy: -756.813 where: short stacking energy: -303.827 Base-Backbone interact. energy: -0.681 local terms energy: -339.018290 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1079.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.163632 (E_RNA) where: Base-Base interactions energy: -760.698 where: short stacking energy: -313.461 Base-Backbone interact. energy: -0.571 local terms energy: -320.894211 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -70.232 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1072.992212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.992212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.304209 (E_RNA) where: Base-Base interactions energy: -761.543 where: short stacking energy: -310.851 Base-Backbone interact. energy: -1.759 local terms energy: -312.002962 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -969.541868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.541868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.356428 (E_RNA) where: Base-Base interactions energy: -703.215 where: short stacking energy: -270.565 Base-Backbone interact. energy: -0.438 local terms energy: -267.703077 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -913.767336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.069946 (E_RNA) where: Base-Base interactions energy: -646.126 where: short stacking energy: -271.979 Base-Backbone interact. energy: -0.112 local terms energy: -269.831592 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -56.822 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1380.998228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.998228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.747865 (E_RNA) where: Base-Base interactions energy: -971.673 where: short stacking energy: -409.426 Base-Backbone interact. energy: -1.185 local terms energy: -410.889170 where: bonds (distance) C4'-P energy: -77.111 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -58.736 tors. eta vs tors. theta energy: -110.417 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1331.618535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.618535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.123800 (E_RNA) where: Base-Base interactions energy: -932.225 where: short stacking energy: -395.588 Base-Backbone interact. energy: -1.713 local terms energy: -399.185805 where: bonds (distance) C4'-P energy: -77.201 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1292.419651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.419651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.114723 (E_RNA) where: Base-Base interactions energy: -908.385 where: short stacking energy: -373.350 Base-Backbone interact. energy: -3.210 local terms energy: -382.520359 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -86.306 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -105.375 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1229.548549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.548549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.199755 (E_RNA) where: Base-Base interactions energy: -865.742 where: short stacking energy: -368.417 Base-Backbone interact. energy: 3.648 local terms energy: -369.105524 where: bonds (distance) C4'-P energy: -66.924 bonds (distance) P-C4' energy: -73.198 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -95.633 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1173.292858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.292858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.480257 (E_RNA) where: Base-Base interactions energy: -800.544 where: short stacking energy: -341.672 Base-Backbone interact. energy: -1.296 local terms energy: -373.640075 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -75.942 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -93.111 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1112.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.951534 (E_RNA) where: Base-Base interactions energy: -768.447 where: short stacking energy: -323.829 Base-Backbone interact. energy: -0.976 local terms energy: -344.527841 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -67.824 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -60.537 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1104.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.072692 (E_RNA) where: Base-Base interactions energy: -765.499 where: short stacking energy: -307.130 Base-Backbone interact. energy: 1.874 local terms energy: -343.447452 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -82.392 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1046.312531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.312531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.054598 (E_RNA) where: Base-Base interactions energy: -724.781 where: short stacking energy: -295.685 Base-Backbone interact. energy: -0.528 local terms energy: -322.745609 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -75.100 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1006.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.225061 (E_RNA) where: Base-Base interactions energy: -701.584 where: short stacking energy: -290.588 Base-Backbone interact. energy: -1.574 local terms energy: -306.066437 where: bonds (distance) C4'-P energy: -61.813 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -953.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.590790 (E_RNA) where: Base-Base interactions energy: -672.578 where: short stacking energy: -273.796 Base-Backbone interact. energy: 0.540 local terms energy: -288.553461 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -71.883 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1395.776041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.776041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.384073 (E_RNA) where: Base-Base interactions energy: -1001.018 where: short stacking energy: -418.934 Base-Backbone interact. energy: -2.288 local terms energy: -395.077945 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1328.317629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.317629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.364809 (E_RNA) where: Base-Base interactions energy: -933.684 where: short stacking energy: -386.632 Base-Backbone interact. energy: -2.662 local terms energy: -393.018813 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -83.549 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -111.036 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1305.819432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.819432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.811480 (E_RNA) where: Base-Base interactions energy: -898.019 where: short stacking energy: -395.838 Base-Backbone interact. energy: -3.291 local terms energy: -406.501561 where: bonds (distance) C4'-P energy: -80.651 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -85.436 flat angles P-C4'-P energy: -55.063 tors. eta vs tors. theta energy: -116.096 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1245.488953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.488953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.980758 (E_RNA) where: Base-Base interactions energy: -878.183 where: short stacking energy: -367.678 Base-Backbone interact. energy: -1.042 local terms energy: -367.756166 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -75.144 flat angles C4'-P-C4' energy: -81.323 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -94.304 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1188.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.132118 (E_RNA) where: Base-Base interactions energy: -830.352 where: short stacking energy: -337.094 Base-Backbone interact. energy: -1.837 local terms energy: -357.942950 where: bonds (distance) C4'-P energy: -63.540 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -88.442 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1095.008500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.008500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.384177 (E_RNA) where: Base-Base interactions energy: -769.023 where: short stacking energy: -331.869 Base-Backbone interact. energy: -1.367 local terms energy: -325.994382 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -84.682 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1097.608188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.608188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.980288 (E_RNA) where: Base-Base interactions energy: -783.372 where: short stacking energy: -322.367 Base-Backbone interact. energy: 0.537 local terms energy: -317.144943 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -79.840 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1058.243882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.243882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.191983 (E_RNA) where: Base-Base interactions energy: -742.309 where: short stacking energy: -283.495 Base-Backbone interact. energy: -0.336 local terms energy: -316.546795 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1021.763304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.763304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.311794 (E_RNA) where: Base-Base interactions energy: -733.080 where: short stacking energy: -288.859 Base-Backbone interact. energy: -1.260 local terms energy: -289.972719 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -69.204 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: 99 Temperature: 1.350000 Total energy: -950.320896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.320896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.895418 (E_RNA) where: Base-Base interactions energy: -650.352 where: short stacking energy: -264.495 Base-Backbone interact. energy: -1.399 local terms energy: -301.143998 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -64.947 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1378.558180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.558180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.333145 (E_RNA) where: Base-Base interactions energy: -977.229 where: short stacking energy: -407.162 Base-Backbone interact. energy: -2.327 local terms energy: -401.777311 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -78.530 flat angles C4'-P-C4' energy: -89.863 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -103.660 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: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1319.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.844942 (E_RNA) where: Base-Base interactions energy: -928.541 where: short stacking energy: -396.084 Base-Backbone interact. energy: -1.437 local terms energy: -390.866477 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -80.548 flat angles C4'-P-C4' energy: -85.826 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -103.311 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1324.245572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.245572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.356468 (E_RNA) where: Base-Base interactions energy: -942.237 where: short stacking energy: -396.676 Base-Backbone interact. energy: 0.187 local terms energy: -384.306645 where: bonds (distance) C4'-P energy: -70.389 bonds (distance) P-C4' energy: -67.623 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -104.723 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1218.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.641652 (E_RNA) where: Base-Base interactions energy: -870.331 where: short stacking energy: -348.725 Base-Backbone interact. energy: 0.306 local terms energy: -349.617160 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -82.184 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -84.800 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1212.533748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.533748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.419709 (E_RNA) where: Base-Base interactions energy: -867.335 where: short stacking energy: -361.996 Base-Backbone interact. energy: -1.627 local terms energy: -346.457914 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -64.892 flat angles C4'-P-C4' energy: -75.326 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -103.082 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1124.443950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.443950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.605580 (E_RNA) where: Base-Base interactions energy: -783.714 where: short stacking energy: -335.608 Base-Backbone interact. energy: -1.301 local terms energy: -340.590367 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -91.562 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1115.847369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.847369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.189882 (E_RNA) where: Base-Base interactions energy: -793.563 where: short stacking energy: -331.495 Base-Backbone interact. energy: -0.587 local terms energy: -323.039384 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -79.902 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1045.636666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.636666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.264315 (E_RNA) where: Base-Base interactions energy: -706.361 where: short stacking energy: -292.966 Base-Backbone interact. energy: -3.742 local terms energy: -339.161381 where: bonds (distance) C4'-P energy: -61.220 bonds (distance) P-C4' energy: -81.171 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 3.628 (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: 100 Temperature: 1.300000 Total energy: -978.469072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.469072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.561469 (E_RNA) where: Base-Base interactions energy: -696.603 where: short stacking energy: -284.609 Base-Backbone interact. energy: -1.895 local terms energy: -284.062918 where: bonds (distance) C4'-P energy: -74.867 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -60.191 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -956.420263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.420263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.652347 (E_RNA) where: Base-Base interactions energy: -684.730 where: short stacking energy: -274.077 Base-Backbone interact. energy: -1.490 local terms energy: -271.432987 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -66.439 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1377.457800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.457800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.821312 (E_RNA) where: Base-Base interactions energy: -980.962 where: short stacking energy: -400.743 Base-Backbone interact. energy: 0.153 local terms energy: -400.012695 where: bonds (distance) C4'-P energy: -82.493 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -87.991 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -107.475 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1322.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.806534 (E_RNA) where: Base-Base interactions energy: -949.415 where: short stacking energy: -385.388 Base-Backbone interact. energy: -0.454 local terms energy: -373.937376 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -78.428 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -104.479 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1303.583159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.583159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.776551 (E_RNA) where: Base-Base interactions energy: -924.085 where: short stacking energy: -383.985 Base-Backbone interact. energy: -1.295 local terms energy: -380.396202 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -88.611 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -107.731 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1225.304685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.304685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.265876 (E_RNA) where: Base-Base interactions energy: -853.937 where: short stacking energy: -359.696 Base-Backbone interact. energy: 0.500 local terms energy: -374.829387 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -78.740 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -99.246 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1213.676100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.676100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.926698 (E_RNA) where: Base-Base interactions energy: -866.492 where: short stacking energy: -337.203 Base-Backbone interact. energy: -0.565 local terms energy: -348.869480 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -96.413 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1177.223704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.223704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.662441 (E_RNA) where: Base-Base interactions energy: -811.307 where: short stacking energy: -331.358 Base-Backbone interact. energy: -2.100 local terms energy: -365.254786 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -59.270 tors. eta vs tors. theta energy: -87.879 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1095.456120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.456120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.581118 (E_RNA) where: Base-Base interactions energy: -771.651 where: short stacking energy: -295.401 Base-Backbone interact. energy: -4.061 local terms energy: -320.869005 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1018.238206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.238206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.822511 (E_RNA) where: Base-Base interactions energy: -745.736 where: short stacking energy: -291.431 Base-Backbone interact. energy: 0.189 local terms energy: -274.275256 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -62.403 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1057.441803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.441803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.480905 (E_RNA) where: Base-Base interactions energy: -742.197 where: short stacking energy: -289.480 Base-Backbone interact. energy: -3.284 local terms energy: -314.000032 where: bonds (distance) C4'-P energy: -70.846 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -941.611044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.611044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.152010 (E_RNA) where: Base-Base interactions energy: -674.595 where: short stacking energy: -278.455 Base-Backbone interact. energy: -2.194 local terms energy: -266.362437 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -64.834 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1394.392377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.392377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.342470 (E_RNA) where: Base-Base interactions energy: -984.837 where: short stacking energy: -408.339 Base-Backbone interact. energy: -1.732 local terms energy: -410.773605 where: bonds (distance) C4'-P energy: -71.030 bonds (distance) P-C4' energy: -79.507 flat angles C4'-P-C4' energy: -93.387 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1310.169896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.169896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.188322 (E_RNA) where: Base-Base interactions energy: -926.191 where: short stacking energy: -380.641 Base-Backbone interact. energy: -1.459 local terms energy: -384.538494 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -86.643 flat angles P-C4'-P energy: -56.609 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1283.983398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.983398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.170500 (E_RNA) where: Base-Base interactions energy: -905.915 where: short stacking energy: -377.975 Base-Backbone interact. energy: -0.757 local terms energy: -381.498877 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -76.856 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -98.735 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1198.791773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.791773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.991586 (E_RNA) where: Base-Base interactions energy: -816.754 where: short stacking energy: -350.224 Base-Backbone interact. energy: -1.300 local terms energy: -382.938032 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -76.110 flat angles C4'-P-C4' energy: -83.738 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -95.474 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1233.305253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.305253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.980695 (E_RNA) where: Base-Base interactions energy: -880.168 where: short stacking energy: -369.130 Base-Backbone interact. energy: -1.471 local terms energy: -353.342326 where: bonds (distance) C4'-P energy: -66.745 bonds (distance) P-C4' energy: -67.547 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -102.498 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1181.470304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.470304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.238298 (E_RNA) where: Base-Base interactions energy: -821.082 where: short stacking energy: -345.406 Base-Backbone interact. energy: -1.017 local terms energy: -361.139824 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -73.113 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -95.190 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1110.739220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.739220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.542132 (E_RNA) where: Base-Base interactions energy: -772.995 where: short stacking energy: -340.907 Base-Backbone interact. energy: -0.106 local terms energy: -340.440976 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -70.520 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -98.786 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1014.329118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.329118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.505175 (E_RNA) where: Base-Base interactions energy: -717.748 where: short stacking energy: -294.786 Base-Backbone interact. energy: -0.732 local terms energy: -299.025792 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -73.001 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -63.103 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1015.875684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.875684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.852452 (E_RNA) where: Base-Base interactions energy: -728.654 where: short stacking energy: -295.282 Base-Backbone interact. energy: -1.105 local terms energy: -288.093629 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -69.838 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -69.294 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -951.552401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.552401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.132016 (E_RNA) where: Base-Base interactions energy: -690.699 where: short stacking energy: -281.658 Base-Backbone interact. energy: -1.549 local terms energy: -261.883746 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -60.516 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1389.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.230417 (E_RNA) where: Base-Base interactions energy: -991.148 where: short stacking energy: -407.883 Base-Backbone interact. energy: 0.814 local terms energy: -401.896381 where: bonds (distance) C4'-P energy: -84.311 bonds (distance) P-C4' energy: -82.650 flat angles C4'-P-C4' energy: -83.376 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -103.487 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1331.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.002793 (E_RNA) where: Base-Base interactions energy: -938.948 where: short stacking energy: -412.286 Base-Backbone interact. energy: -0.656 local terms energy: -393.398338 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -76.006 flat angles C4'-P-C4' energy: -82.077 flat angles P-C4'-P energy: -64.884 tors. eta vs tors. theta energy: -112.089 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1255.663221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.663221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.087638 (E_RNA) where: Base-Base interactions energy: -890.367 where: short stacking energy: -356.684 Base-Backbone interact. energy: -2.268 local terms energy: -365.452241 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -70.849 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -96.157 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1249.093119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.093119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.585104 (E_RNA) where: Base-Base interactions energy: -874.911 where: short stacking energy: -373.823 Base-Backbone interact. energy: -2.322 local terms energy: -373.351586 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -63.124 tors. eta vs tors. theta energy: -103.668 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1180.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.813063 (E_RNA) where: Base-Base interactions energy: -827.588 where: short stacking energy: -352.568 Base-Backbone interact. energy: 2.197 local terms energy: -357.422642 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -94.434 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1146.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.539421 (E_RNA) where: Base-Base interactions energy: -809.623 where: short stacking energy: -344.163 Base-Backbone interact. energy: 0.048 local terms energy: -337.964640 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -72.434 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -98.813 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1094.453959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.453959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.444405 (E_RNA) where: Base-Base interactions energy: -765.687 where: short stacking energy: -304.717 Base-Backbone interact. energy: -2.236 local terms energy: -329.521688 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -72.719 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1054.144523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.144523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.436842 (E_RNA) where: Base-Base interactions energy: -729.976 where: short stacking energy: -307.762 Base-Backbone interact. energy: -1.580 local terms energy: -323.881028 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -973.900662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.900662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.193252 (E_RNA) where: Base-Base interactions energy: -684.942 where: short stacking energy: -282.190 Base-Backbone interact. energy: -0.245 local terms energy: -291.006495 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -61.442 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -63.619 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -932.186505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.186505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.069408 (E_RNA) where: Base-Base interactions energy: -653.916 where: short stacking energy: -259.756 Base-Backbone interact. energy: -1.578 local terms energy: -281.576171 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1380.512206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.512206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.724933 (E_RNA) where: Base-Base interactions energy: -967.334 where: short stacking energy: -407.416 Base-Backbone interact. energy: -2.819 local terms energy: -412.571916 where: bonds (distance) C4'-P energy: -77.864 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -86.857 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -111.700 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1324.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.037715 (E_RNA) where: Base-Base interactions energy: -932.172 where: short stacking energy: -409.236 Base-Backbone interact. energy: -0.017 local terms energy: -394.848710 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -77.988 flat angles P-C4'-P energy: -55.165 tors. eta vs tors. theta energy: -112.998 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1305.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.021098 (E_RNA) where: Base-Base interactions energy: -928.888 where: short stacking energy: -391.411 Base-Backbone interact. energy: -0.742 local terms energy: -378.391190 where: bonds (distance) C4'-P energy: -59.944 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -86.777 flat angles P-C4'-P energy: -51.963 tors. eta vs tors. theta energy: -105.721 Dist. restrs. and SS energy: 2.987 (S_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: 104 Temperature: 1.050000 Total energy: -1241.769130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.769130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.888514 (E_RNA) where: Base-Base interactions energy: -893.752 where: short stacking energy: -373.940 Base-Backbone interact. energy: 0.579 local terms energy: -349.715334 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -78.787 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -98.041 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1192.319573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.319573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.699381 (E_RNA) where: Base-Base interactions energy: -844.914 where: short stacking energy: -359.790 Base-Backbone interact. energy: -0.247 local terms energy: -349.538545 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -85.115 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1158.195033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.195033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.182599 (E_RNA) where: Base-Base interactions energy: -802.538 where: short stacking energy: -347.863 Base-Backbone interact. energy: -1.247 local terms energy: -358.397265 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -75.044 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -97.082 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1094.009610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.009610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.364738 (E_RNA) where: Base-Base interactions energy: -764.585 where: short stacking energy: -313.462 Base-Backbone interact. energy: 3.117 local terms energy: -333.896299 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -70.033 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -78.944 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1063.420301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.420301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.842441 (E_RNA) where: Base-Base interactions energy: -751.043 where: short stacking energy: -314.708 Base-Backbone interact. energy: -0.000 local terms energy: -313.799438 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -48.471 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -985.051508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.051508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.252037 (E_RNA) where: Base-Base interactions energy: -691.710 where: short stacking energy: -284.302 Base-Backbone interact. energy: -0.173 local terms energy: -296.368268 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -73.498 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 3.201 (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: 104 Temperature: 1.350000 Total energy: -947.981211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.981211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.519445 (E_RNA) where: Base-Base interactions energy: -678.804 where: short stacking energy: -251.045 Base-Backbone interact. energy: -1.572 local terms energy: -270.143569 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. 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: -1393.244211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.244211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.252483 (E_RNA) where: Base-Base interactions energy: -984.208 where: short stacking energy: -422.282 Base-Backbone interact. energy: -1.635 local terms energy: -410.409533 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -89.961 flat angles P-C4'-P energy: -57.490 tors. eta vs tors. theta energy: -107.725 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1312.920879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.920879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.961457 (E_RNA) where: Base-Base interactions energy: -965.868 where: short stacking energy: -394.863 Base-Backbone interact. energy: -2.148 local terms energy: -345.946244 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -75.994 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -96.976 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1323.844666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.844666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.863482 (E_RNA) where: Base-Base interactions energy: -926.258 where: short stacking energy: -376.999 Base-Backbone interact. energy: 0.176 local terms energy: -399.781313 where: bonds (distance) C4'-P energy: -75.586 bonds (distance) P-C4' energy: -78.866 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -111.335 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1252.252349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.252349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.245230 (E_RNA) where: Base-Base interactions energy: -879.686 where: short stacking energy: -376.267 Base-Backbone interact. energy: 0.003 local terms energy: -374.561835 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -100.047 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1170.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.671136 (E_RNA) where: Base-Base interactions energy: -816.854 where: short stacking energy: -332.209 Base-Backbone interact. energy: -1.856 local terms energy: -354.961607 where: bonds (distance) C4'-P energy: -63.274 bonds (distance) P-C4' energy: -75.744 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -83.345 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1160.647052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.647052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.918271 (E_RNA) where: Base-Base interactions energy: -806.284 where: short stacking energy: -327.883 Base-Backbone interact. energy: -0.723 local terms energy: -355.911610 where: bonds (distance) C4'-P energy: -71.354 bonds (distance) P-C4' energy: -67.922 flat angles C4'-P-C4' energy: -76.658 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1086.950897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.950897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.731345 (E_RNA) where: Base-Base interactions energy: -759.723 where: short stacking energy: -335.142 Base-Backbone interact. energy: -0.968 local terms energy: -327.040837 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -78.016 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -84.338 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1019.364091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.364091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.158916 (E_RNA) where: Base-Base interactions energy: -723.032 where: short stacking energy: -308.409 Base-Backbone interact. energy: 1.488 local terms energy: -299.614376 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -65.202 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1041.626953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.626953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.932230 (E_RNA) where: Base-Base interactions energy: -739.564 where: short stacking energy: -307.565 Base-Backbone interact. energy: 0.636 local terms energy: -304.004419 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -977.989223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.989223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.401311 (E_RNA) where: Base-Base interactions energy: -710.941 where: short stacking energy: -256.313 Base-Backbone interact. energy: -1.399 local terms energy: -271.062152 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1384.792635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.792635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.905925 (E_RNA) where: Base-Base interactions energy: -977.152 where: short stacking energy: -413.510 Base-Backbone interact. energy: -1.755 local terms energy: -407.999383 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -78.804 flat angles C4'-P-C4' energy: -88.023 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -116.626 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1301.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.532134 (E_RNA) where: Base-Base interactions energy: -938.113 where: short stacking energy: -398.115 Base-Backbone interact. energy: -1.118 local terms energy: -363.301359 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -81.961 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -93.998 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1293.307708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.307708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.610382 (E_RNA) where: Base-Base interactions energy: -912.042 where: short stacking energy: -377.937 Base-Backbone interact. energy: 2.411 local terms energy: -384.979180 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -82.028 flat angles P-C4'-P energy: -52.662 tors. eta vs tors. theta energy: -109.417 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1246.661058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.661058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.232676 (E_RNA) where: Base-Base interactions energy: -883.652 where: short stacking energy: -349.681 Base-Backbone interact. energy: -1.738 local terms energy: -362.842926 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -103.424 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1180.860255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.860255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.061816 (E_RNA) where: Base-Base interactions energy: -839.355 where: short stacking energy: -379.778 Base-Backbone interact. energy: 1.347 local terms energy: -344.053079 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -98.797 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1119.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.644245 (E_RNA) where: Base-Base interactions energy: -775.566 where: short stacking energy: -316.308 Base-Backbone interact. energy: -0.592 local terms energy: -346.487006 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -72.382 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -78.513 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1120.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.866835 (E_RNA) where: Base-Base interactions energy: -791.979 where: short stacking energy: -329.480 Base-Backbone interact. energy: 3.482 local terms energy: -334.369516 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -75.609 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -48.948 tors. eta vs tors. theta energy: -86.667 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1022.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.343223 (E_RNA) where: Base-Base interactions energy: -742.279 where: short stacking energy: -297.179 Base-Backbone interact. energy: -0.406 local terms energy: -284.658775 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -65.262 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1030.548731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.548731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.117587 (E_RNA) where: Base-Base interactions energy: -717.840 where: short stacking energy: -310.887 Base-Backbone interact. energy: 1.042 local terms energy: -315.319505 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -78.298 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -967.214009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.214009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.908986 (E_RNA) where: Base-Base interactions energy: -688.031 where: short stacking energy: -290.126 Base-Backbone interact. energy: -0.361 local terms energy: -280.516567 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -67.687 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1375.925845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.925845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.208435 (E_RNA) where: Base-Base interactions energy: -973.760 where: short stacking energy: -401.431 Base-Backbone interact. energy: -1.673 local terms energy: -402.775253 where: bonds (distance) C4'-P energy: -71.586 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -60.611 tors. eta vs tors. theta energy: -110.378 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1335.857151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.857151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.415587 (E_RNA) where: Base-Base interactions energy: -954.647 where: short stacking energy: -382.734 Base-Backbone interact. energy: -2.513 local terms energy: -380.256287 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -102.964 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1290.045031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.045031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.183492 (E_RNA) where: Base-Base interactions energy: -909.158 where: short stacking energy: -388.028 Base-Backbone interact. energy: -1.375 local terms energy: -380.651063 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -58.066 tors. eta vs tors. theta energy: -108.553 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1221.089086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.089086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.434843 (E_RNA) where: Base-Base interactions energy: -866.135 where: short stacking energy: -346.373 Base-Backbone interact. energy: -0.396 local terms energy: -355.903643 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -55.985 tors. eta vs tors. theta energy: -89.814 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1152.935418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.935418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.808026 (E_RNA) where: Base-Base interactions energy: -806.539 where: short stacking energy: -331.397 Base-Backbone interact. energy: -2.896 local terms energy: -347.373109 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1139.248559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.248559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.027965 (E_RNA) where: Base-Base interactions energy: -794.201 where: short stacking energy: -309.604 Base-Backbone interact. energy: -0.406 local terms energy: -347.421867 where: bonds (distance) C4'-P energy: -69.379 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -82.610 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1095.967848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.967848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.132109 (E_RNA) where: Base-Base interactions energy: -776.448 where: short stacking energy: -332.712 Base-Backbone interact. energy: -0.398 local terms energy: -323.286399 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -73.737 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1068.282957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.282957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.499054 (E_RNA) where: Base-Base interactions energy: -743.456 where: short stacking energy: -306.960 Base-Backbone interact. energy: 1.921 local terms energy: -328.963921 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -82.751 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -996.076099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.076099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.159226 (E_RNA) where: Base-Base interactions energy: -712.366 where: short stacking energy: -273.899 Base-Backbone interact. energy: -1.947 local terms energy: -284.846974 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 3.083 (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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -963.936243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.936243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.610604 (E_RNA) where: Base-Base interactions energy: -709.246 where: short stacking energy: -288.553 Base-Backbone interact. energy: 0.469 local terms energy: -256.833302 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1379.155983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.155983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.481138 (E_RNA) where: Base-Base interactions energy: -972.611 where: short stacking energy: -396.154 Base-Backbone interact. energy: -1.080 local terms energy: -406.790185 where: bonds (distance) C4'-P energy: -78.423 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -61.217 tors. eta vs tors. theta energy: -114.630 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1333.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.931901 (E_RNA) where: Base-Base interactions energy: -937.479 where: short stacking energy: -377.288 Base-Backbone interact. energy: -4.151 local terms energy: -393.302385 where: bonds (distance) C4'-P energy: -79.431 bonds (distance) P-C4' energy: -80.429 flat angles C4'-P-C4' energy: -88.305 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -95.818 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1302.294481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.294481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.274881 (E_RNA) where: Base-Base interactions energy: -928.039 where: short stacking energy: -376.461 Base-Backbone interact. energy: -0.541 local terms energy: -375.695085 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -100.458 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1232.481334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.481334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.824716 (E_RNA) where: Base-Base interactions energy: -882.048 where: short stacking energy: -348.883 Base-Backbone interact. energy: 0.092 local terms energy: -351.868774 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -93.731 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1171.217955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.427220 (E_RNA) where: Base-Base interactions energy: -836.609 where: short stacking energy: -327.355 Base-Backbone interact. energy: 0.702 local terms energy: -337.519696 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -75.776 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: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1149.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.916169 (E_RNA) where: Base-Base interactions energy: -818.029 where: short stacking energy: -339.427 Base-Backbone interact. energy: 0.494 local terms energy: -333.381327 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -76.420 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -95.155 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1092.537460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.451208 (E_RNA) where: Base-Base interactions energy: -779.419 where: short stacking energy: -315.444 Base-Backbone interact. energy: -0.609 local terms energy: -316.423006 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1016.227910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.227910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.445017 (E_RNA) where: Base-Base interactions energy: -710.497 where: short stacking energy: -300.706 Base-Backbone interact. energy: 0.882 local terms energy: -309.829841 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -72.618 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -949.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.341065 (E_RNA) where: Base-Base interactions energy: -643.808 where: short stacking energy: -254.035 Base-Backbone interact. energy: -2.146 local terms energy: -305.387528 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -940.824483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.824483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.559591 (E_RNA) where: Base-Base interactions energy: -663.222 where: short stacking energy: -265.403 Base-Backbone interact. energy: 0.761 local terms energy: -280.098620 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -62.254 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -49.050 tors. eta vs tors. theta energy: -61.045 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1377.962484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.962484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.876084 (E_RNA) where: Base-Base interactions energy: -966.146 where: short stacking energy: -393.532 Base-Backbone interact. energy: -1.761 local terms energy: -411.969220 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -80.514 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -111.930 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1315.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.479479 (E_RNA) where: Base-Base interactions energy: -946.243 where: short stacking energy: -373.647 Base-Backbone interact. energy: -2.984 local terms energy: -367.252092 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -71.255 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -92.734 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1311.627591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.627591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.622766 (E_RNA) where: Base-Base interactions energy: -922.363 where: short stacking energy: -384.597 Base-Backbone interact. energy: -1.969 local terms energy: -388.291013 where: bonds (distance) C4'-P energy: -75.699 bonds (distance) P-C4' energy: -81.982 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1244.625972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.625972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.801615 (E_RNA) where: Base-Base interactions energy: -890.897 where: short stacking energy: -356.766 Base-Backbone interact. energy: -1.988 local terms energy: -352.917019 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -72.143 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -92.286 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1201.048989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.048989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.117027 (E_RNA) where: Base-Base interactions energy: -848.515 where: short stacking energy: -363.832 Base-Backbone interact. energy: -1.875 local terms energy: -353.726154 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -51.590 tors. eta vs tors. theta energy: -96.302 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1148.480732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.480732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.969386 (E_RNA) where: Base-Base interactions energy: -794.532 where: short stacking energy: -322.848 Base-Backbone interact. energy: -1.733 local terms energy: -355.704456 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -98.922 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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1124.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.977257 (E_RNA) where: Base-Base interactions energy: -796.388 where: short stacking energy: -328.905 Base-Backbone interact. energy: -0.007 local terms energy: -329.582075 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -87.676 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1076.684090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.684090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.686741 (E_RNA) where: Base-Base interactions energy: -770.440 where: short stacking energy: -306.492 Base-Backbone interact. energy: 2.567 local terms energy: -310.814636 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -71.742 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -79.798 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -972.785269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.785269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.053923 (E_RNA) where: Base-Base interactions energy: -683.595 where: short stacking energy: -273.411 Base-Backbone interact. energy: -0.556 local terms energy: -290.902711 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -59.506 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -904.847809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.472291 (E_RNA) where: Base-Base interactions energy: -639.112 where: short stacking energy: -245.107 Base-Backbone interact. energy: -1.055 local terms energy: -266.305056 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1375.011160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.011160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.718796 (E_RNA) where: Base-Base interactions energy: -962.593 where: short stacking energy: -410.088 Base-Backbone interact. energy: -1.067 local terms energy: -414.059511 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -88.843 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -118.135 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1289.386850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.386850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.420392 (E_RNA) where: Base-Base interactions energy: -912.689 where: short stacking energy: -365.418 Base-Backbone interact. energy: 0.683 local terms energy: -378.414070 where: bonds (distance) C4'-P energy: -73.484 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -81.628 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -96.779 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1304.743053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.743053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.932138 (E_RNA) where: Base-Base interactions energy: -945.458 where: short stacking energy: -392.943 Base-Backbone interact. energy: 1.030 local terms energy: -361.504744 where: bonds (distance) C4'-P energy: -75.314 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -99.405 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1240.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.249930 (E_RNA) where: Base-Base interactions energy: -870.851 where: short stacking energy: -360.915 Base-Backbone interact. energy: -0.091 local terms energy: -371.308122 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -54.453 tors. eta vs tors. theta energy: -97.668 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1183.601685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.601685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.143741 (E_RNA) where: Base-Base interactions energy: -818.591 where: short stacking energy: -336.798 Base-Backbone interact. energy: -0.066 local terms energy: -367.487181 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -90.542 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1149.854517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.428533 (E_RNA) where: Base-Base interactions energy: -811.868 where: short stacking energy: -336.559 Base-Backbone interact. energy: -0.731 local terms energy: -340.829594 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1132.857336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.857336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.185450 (E_RNA) where: Base-Base interactions energy: -790.404 where: short stacking energy: -328.520 Base-Backbone interact. energy: 3.600 local terms energy: -348.381808 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -86.409 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: 2.328 (S_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: 110 Temperature: 1.250000 Total energy: -1066.929956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.929956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.649377 (E_RNA) where: Base-Base interactions energy: -756.621 where: short stacking energy: -301.347 Base-Backbone interact. energy: 1.159 local terms energy: -314.187049 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -63.861 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -963.288145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.288145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.521162 (E_RNA) where: Base-Base interactions energy: -670.905 where: short stacking energy: -270.982 Base-Backbone interact. energy: -1.374 local terms energy: -293.241524 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -74.174 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -892.648494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.648494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.074035 (E_RNA) where: Base-Base interactions energy: -627.858 where: short stacking energy: -234.224 Base-Backbone interact. energy: -1.539 local terms energy: -269.677819 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -47.256 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 6.426 (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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1371.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.572206 (E_RNA) where: Base-Base interactions energy: -964.741 where: short stacking energy: -421.095 Base-Backbone interact. energy: -1.296 local terms energy: -407.534824 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -72.652 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -115.470 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1311.762633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.762633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.338389 (E_RNA) where: Base-Base interactions energy: -934.764 where: short stacking energy: -368.914 Base-Backbone interact. energy: -2.246 local terms energy: -376.328857 where: bonds (distance) C4'-P energy: -74.272 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -96.415 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1318.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.136750 (E_RNA) where: Base-Base interactions energy: -939.029 where: short stacking energy: -407.680 Base-Backbone interact. energy: -1.082 local terms energy: -380.026098 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -105.064 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1247.307131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.307131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.129668 (E_RNA) where: Base-Base interactions energy: -866.403 where: short stacking energy: -363.957 Base-Backbone interact. energy: -1.060 local terms energy: -382.667274 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -81.712 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -104.821 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1187.344013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.344013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.763688 (E_RNA) where: Base-Base interactions energy: -837.600 where: short stacking energy: -332.533 Base-Backbone interact. energy: -0.486 local terms energy: -351.677558 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -80.219 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1146.665476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.665476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.487496 (E_RNA) where: Base-Base interactions energy: -808.165 where: short stacking energy: -344.871 Base-Backbone interact. energy: 2.004 local terms energy: -342.326842 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -67.574 flat angles C4'-P-C4' energy: -75.146 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -92.785 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1131.990499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.990499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.803622 (E_RNA) where: Base-Base interactions energy: -791.627 where: short stacking energy: -331.810 Base-Backbone interact. energy: -1.420 local terms energy: -343.756274 where: bonds (distance) C4'-P energy: -68.679 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -90.076 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1087.142207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.142207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.063247 (E_RNA) where: Base-Base interactions energy: -772.933 where: short stacking energy: -312.278 Base-Backbone interact. energy: 0.468 local terms energy: -316.598304 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -65.799 flat angles C4'-P-C4' energy: -67.396 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -969.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.553770 (E_RNA) where: Base-Base interactions energy: -677.605 where: short stacking energy: -258.258 Base-Backbone interact. energy: -1.634 local terms energy: -292.315725 where: bonds (distance) C4'-P energy: -61.308 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -60.924 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1006.474805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.474805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.061355 (E_RNA) where: Base-Base interactions energy: -723.259 where: short stacking energy: -297.959 Base-Backbone interact. energy: -1.654 local terms energy: -285.147968 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 3.587 (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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1346.912090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.912090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.297719 (E_RNA) where: Base-Base interactions energy: -950.343 where: short stacking energy: -379.964 Base-Backbone interact. energy: -1.475 local terms energy: -397.479135 where: bonds (distance) C4'-P energy: -68.366 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -62.218 tors. eta vs tors. theta energy: -102.623 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1317.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.744108 (E_RNA) where: Base-Base interactions energy: -930.219 where: short stacking energy: -389.180 Base-Backbone interact. energy: -1.899 local terms energy: -386.626218 where: bonds (distance) C4'-P energy: -82.507 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -110.549 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1305.194274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.194274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.186253 (E_RNA) where: Base-Base interactions energy: -950.781 where: short stacking energy: -396.818 Base-Backbone interact. energy: -2.752 local terms energy: -352.653887 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -102.107 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1249.017796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.017796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.722645 (E_RNA) where: Base-Base interactions energy: -891.140 where: short stacking energy: -346.702 Base-Backbone interact. energy: -0.576 local terms energy: -360.007065 where: bonds (distance) C4'-P energy: -69.638 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -89.937 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1177.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.922970 (E_RNA) where: Base-Base interactions energy: -823.013 where: short stacking energy: -344.230 Base-Backbone interact. energy: -1.605 local terms energy: -354.305570 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -98.092 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1165.497990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.497990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.577679 (E_RNA) where: Base-Base interactions energy: -824.468 where: short stacking energy: -332.723 Base-Backbone interact. energy: -1.130 local terms energy: -340.979588 where: bonds (distance) C4'-P energy: -66.617 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -88.251 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1115.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.099246 (E_RNA) where: Base-Base interactions energy: -792.062 where: short stacking energy: -346.951 Base-Backbone interact. energy: 1.220 local terms energy: -327.257668 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -82.743 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1034.073679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.073679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.851105 (E_RNA) where: Base-Base interactions energy: -724.903 where: short stacking energy: -285.778 Base-Backbone interact. energy: -2.427 local terms energy: -308.521038 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -71.607 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -997.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.970340 (E_RNA) where: Base-Base interactions energy: -685.215 where: short stacking energy: -290.357 Base-Backbone interact. energy: 1.412 local terms energy: -315.166788 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -71.909 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -999.012792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.012792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.404925 (E_RNA) where: Base-Base interactions energy: -706.922 where: short stacking energy: -290.849 Base-Backbone interact. energy: -0.752 local terms energy: -295.731298 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1352.219370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.219370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.690720 (E_RNA) where: Base-Base interactions energy: -940.478 where: short stacking energy: -412.226 Base-Backbone interact. energy: -1.211 local terms energy: -413.001320 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -60.046 tors. eta vs tors. theta energy: -111.843 Dist. restrs. and SS energy: 2.471 (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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1313.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.997588 (E_RNA) where: Base-Base interactions energy: -915.616 where: short stacking energy: -401.453 Base-Backbone interact. energy: -0.084 local terms energy: -399.297053 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -86.182 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -109.934 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1305.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.748469 (E_RNA) where: Base-Base interactions energy: -935.433 where: short stacking energy: -394.501 Base-Backbone interact. energy: -0.415 local terms energy: -371.900362 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -77.710 flat angles C4'-P-C4' energy: -80.922 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -97.557 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1233.548462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.548462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.039291 (E_RNA) where: Base-Base interactions energy: -873.393 where: short stacking energy: -371.523 Base-Backbone interact. energy: -0.430 local terms energy: -362.216037 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -84.280 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -97.716 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1184.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.584735 (E_RNA) where: Base-Base interactions energy: -839.317 where: short stacking energy: -332.489 Base-Backbone interact. energy: -1.646 local terms energy: -345.621550 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -77.411 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1150.822782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.822782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.599304 (E_RNA) where: Base-Base interactions energy: -815.089 where: short stacking energy: -345.992 Base-Backbone interact. energy: -0.971 local terms energy: -336.539222 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -82.557 flat angles P-C4'-P energy: -49.834 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1208.448556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.448556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.324546 (E_RNA) where: Base-Base interactions energy: -859.126 where: short stacking energy: -359.201 Base-Backbone interact. energy: -1.601 local terms energy: -349.597968 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -68.490 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -97.738 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1052.907812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.907812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.871135 (E_RNA) where: Base-Base interactions energy: -757.855 where: short stacking energy: -303.340 Base-Backbone interact. energy: 1.450 local terms energy: -299.466865 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -73.147 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -81.218 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -945.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.084059 (E_RNA) where: Base-Base interactions energy: -678.532 where: short stacking energy: -267.416 Base-Backbone interact. energy: -0.045 local terms energy: -269.506978 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -45.584 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -937.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.384336 (E_RNA) where: Base-Base interactions energy: -648.382 where: short stacking energy: -257.925 Base-Backbone interact. energy: 1.966 local terms energy: -292.967658 where: bonds (distance) C4'-P energy: -61.628 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -63.340 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1371.731323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.731323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.578302 (E_RNA) where: Base-Base interactions energy: -957.786 where: short stacking energy: -410.977 Base-Backbone interact. energy: 1.051 local terms energy: -417.843819 where: bonds (distance) C4'-P energy: -80.908 bonds (distance) P-C4' energy: -73.024 flat angles C4'-P-C4' energy: -91.569 flat angles P-C4'-P energy: -63.341 tors. eta vs tors. theta energy: -109.003 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1307.126430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.126430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.543558 (E_RNA) where: Base-Base interactions energy: -919.417 where: short stacking energy: -388.833 Base-Backbone interact. energy: 0.282 local terms energy: -390.408092 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -103.768 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1300.154992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.154992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.868176 (E_RNA) where: Base-Base interactions energy: -938.909 where: short stacking energy: -375.117 Base-Backbone interact. energy: 1.065 local terms energy: -366.024391 where: bonds (distance) C4'-P energy: -69.214 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -81.378 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -95.117 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1255.444587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.444587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.445097 (E_RNA) where: Base-Base interactions energy: -880.235 where: short stacking energy: -362.396 Base-Backbone interact. energy: -1.304 local terms energy: -376.905200 where: bonds (distance) C4'-P energy: -78.291 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -92.930 Dist. restrs. and SS energy: 3.001 (S_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: 114 Temperature: 1.100000 Total energy: -1205.869954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.869954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.247680 (E_RNA) where: Base-Base interactions energy: -866.018 where: short stacking energy: -341.778 Base-Backbone interact. energy: -0.345 local terms energy: -340.885159 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -74.080 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1175.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.409876 (E_RNA) where: Base-Base interactions energy: -830.570 where: short stacking energy: -351.269 Base-Backbone interact. energy: 0.291 local terms energy: -347.130948 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -101.640 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1163.269890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.269890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.227053 (E_RNA) where: Base-Base interactions energy: -830.094 where: short stacking energy: -336.380 Base-Backbone interact. energy: -1.309 local terms energy: -333.824864 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -95.771 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1039.312886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.476319 (E_RNA) where: Base-Base interactions energy: -754.550 where: short stacking energy: -306.535 Base-Backbone interact. energy: 2.660 local terms energy: -290.587147 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -982.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.697005 (E_RNA) where: Base-Base interactions energy: -690.835 where: short stacking energy: -280.194 Base-Backbone interact. energy: -1.393 local terms energy: -294.468818 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: 4.064 (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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -945.994876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.709648 (E_RNA) where: Base-Base interactions energy: -675.145 where: short stacking energy: -270.479 Base-Backbone interact. energy: -3.262 local terms energy: -269.302427 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1368.651113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.651113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.072121 (E_RNA) where: Base-Base interactions energy: -952.466 where: short stacking energy: -399.021 Base-Backbone interact. energy: -1.782 local terms energy: -416.824637 where: bonds (distance) C4'-P energy: -72.788 bonds (distance) P-C4' energy: -81.213 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -109.131 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1326.433613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.491990 (E_RNA) where: Base-Base interactions energy: -935.715 where: short stacking energy: -401.686 Base-Backbone interact. energy: -2.547 local terms energy: -391.230454 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -89.578 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 3.058 (S_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: 115 Temperature: 1.000000 Total energy: -1304.803370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.803370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.637227 (E_RNA) where: Base-Base interactions energy: -931.178 where: short stacking energy: -377.281 Base-Backbone interact. energy: -2.063 local terms energy: -373.396623 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -89.107 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1223.338718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.338718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.027902 (E_RNA) where: Base-Base interactions energy: -866.728 where: short stacking energy: -349.288 Base-Backbone interact. energy: -1.931 local terms energy: -357.368913 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -72.947 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1179.988934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.988934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.651435 (E_RNA) where: Base-Base interactions energy: -826.413 where: short stacking energy: -328.590 Base-Backbone interact. energy: -1.425 local terms energy: -353.813408 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -71.003 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -90.007 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1231.172166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.172166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.565832 (E_RNA) where: Base-Base interactions energy: -865.687 where: short stacking energy: -363.433 Base-Backbone interact. energy: -2.556 local terms energy: -364.322948 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -106.835 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: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1165.831793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.831793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.536929 (E_RNA) where: Base-Base interactions energy: -808.492 where: short stacking energy: -344.420 Base-Backbone interact. energy: 1.503 local terms energy: -360.548227 where: bonds (distance) C4'-P energy: -71.769 bonds (distance) P-C4' energy: -69.358 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -51.440 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1034.056262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.056262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.942563 (E_RNA) where: Base-Base interactions energy: -727.737 where: short stacking energy: -296.959 Base-Backbone interact. energy: -0.272 local terms energy: -307.933330 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -74.826 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -988.788125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.788125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.339852 (E_RNA) where: Base-Base interactions energy: -664.832 where: short stacking energy: -270.234 Base-Backbone interact. energy: -0.807 local terms energy: -324.699956 where: bonds (distance) C4'-P energy: -78.159 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -66.897 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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -991.901301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.901301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.034848 (E_RNA) where: Base-Base interactions energy: -703.332 where: short stacking energy: -277.418 Base-Backbone interact. energy: 2.890 local terms energy: -293.593702 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -68.007 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -68.444 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1371.413726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.413726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.686608 (E_RNA) where: Base-Base interactions energy: -955.509 where: short stacking energy: -412.967 Base-Backbone interact. energy: -1.220 local terms energy: -416.957591 where: bonds (distance) C4'-P energy: -81.982 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -89.267 flat angles P-C4'-P energy: -58.517 tors. eta vs tors. theta energy: -104.792 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1313.491889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.491889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.613933 (E_RNA) where: Base-Base interactions energy: -909.105 where: short stacking energy: -380.600 Base-Backbone interact. energy: -1.751 local terms energy: -404.758316 where: bonds (distance) C4'-P energy: -75.942 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -82.662 flat angles P-C4'-P energy: -64.366 tors. eta vs tors. theta energy: -106.275 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1307.847378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.847378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.455547 (E_RNA) where: Base-Base interactions energy: -939.060 where: short stacking energy: -377.048 Base-Backbone interact. energy: -0.205 local terms energy: -370.190694 where: bonds (distance) C4'-P energy: -78.395 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1235.834133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.834133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.066364 (E_RNA) where: Base-Base interactions energy: -876.562 where: short stacking energy: -348.940 Base-Backbone interact. energy: 2.359 local terms energy: -364.862571 where: bonds (distance) C4'-P energy: -65.121 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1213.600321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.600321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.514390 (E_RNA) where: Base-Base interactions energy: -870.622 where: short stacking energy: -361.219 Base-Backbone interact. energy: -1.075 local terms energy: -346.817908 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -107.815 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1184.484868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.484868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.143494 (E_RNA) where: Base-Base interactions energy: -825.686 where: short stacking energy: -357.954 Base-Backbone interact. energy: 5.731 local terms energy: -367.188424 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -79.823 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: 2.659 (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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1123.247898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.247898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.087913 (E_RNA) where: Base-Base interactions energy: -806.717 where: short stacking energy: -322.331 Base-Backbone interact. energy: -2.417 local terms energy: -315.953740 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -88.669 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1032.753737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.753737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.871621 (E_RNA) where: Base-Base interactions energy: -707.567 where: short stacking energy: -275.688 Base-Backbone interact. energy: -1.623 local terms energy: -325.680753 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -81.872 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -66.053 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -977.344152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.247821 (E_RNA) where: Base-Base interactions energy: -681.565 where: short stacking energy: -273.052 Base-Backbone interact. energy: 1.757 local terms energy: -300.440212 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -74.992 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -958.723696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.723696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.625072 (E_RNA) where: Base-Base interactions energy: -677.119 where: short stacking energy: -265.131 Base-Backbone interact. energy: 1.053 local terms energy: -284.559380 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -54.213 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1380.298192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.298192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.702557 (E_RNA) where: Base-Base interactions energy: -968.171 where: short stacking energy: -405.980 Base-Backbone interact. energy: -2.110 local terms energy: -412.420989 where: bonds (distance) C4'-P energy: -76.952 bonds (distance) P-C4' energy: -83.638 flat angles C4'-P-C4' energy: -89.719 flat angles P-C4'-P energy: -51.694 tors. eta vs tors. theta energy: -110.417 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1338.562785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.562785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.373606 (E_RNA) where: Base-Base interactions energy: -962.102 where: short stacking energy: -386.221 Base-Backbone interact. energy: -1.615 local terms energy: -376.656465 where: bonds (distance) C4'-P energy: -76.711 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -55.747 tors. eta vs tors. theta energy: -96.248 Dist. restrs. and SS energy: 1.811 (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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1286.650898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.650898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.334418 (E_RNA) where: Base-Base interactions energy: -912.495 where: short stacking energy: -406.294 Base-Backbone interact. energy: -0.838 local terms energy: -376.001829 where: bonds (distance) C4'-P energy: -64.428 bonds (distance) P-C4' energy: -76.700 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -104.754 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1254.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.234470 (E_RNA) where: Base-Base interactions energy: -886.099 where: short stacking energy: -368.553 Base-Backbone interact. energy: -1.265 local terms energy: -369.869876 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -105.320 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1191.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.047044 (E_RNA) where: Base-Base interactions energy: -851.607 where: short stacking energy: -363.461 Base-Backbone interact. energy: 4.196 local terms energy: -345.636055 where: bonds (distance) C4'-P energy: -63.044 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -57.220 tors. eta vs tors. theta energy: -90.893 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1147.801315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.801315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.763652 (E_RNA) where: Base-Base interactions energy: -802.693 where: short stacking energy: -341.756 Base-Backbone interact. energy: -0.370 local terms energy: -346.701202 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -90.042 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1120.497259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.406547 (E_RNA) where: Base-Base interactions energy: -766.803 where: short stacking energy: -327.975 Base-Backbone interact. energy: -0.892 local terms energy: -355.711423 where: bonds (distance) C4'-P energy: -66.794 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -95.820 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1019.206262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.206262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.999577 (E_RNA) where: Base-Base interactions energy: -707.359 where: short stacking energy: -278.671 Base-Backbone interact. energy: -1.127 local terms energy: -312.512855 where: bonds (distance) C4'-P energy: -64.023 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -71.187 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -970.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.909635 (E_RNA) where: Base-Base interactions energy: -691.517 where: short stacking energy: -271.177 Base-Backbone interact. energy: -0.361 local terms energy: -280.031840 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -61.856 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: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -937.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.585053 (E_RNA) where: Base-Base interactions energy: -673.579 where: short stacking energy: -266.578 Base-Backbone interact. energy: -1.971 local terms energy: -265.034415 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1369.554544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.554544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.002602 (E_RNA) where: Base-Base interactions energy: -977.834 where: short stacking energy: -403.588 Base-Backbone interact. energy: 2.333 local terms energy: -395.501532 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -77.862 flat angles C4'-P-C4' energy: -87.883 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -104.287 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1334.970116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.970116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.943077 (E_RNA) where: Base-Base interactions energy: -974.622 where: short stacking energy: -389.510 Base-Backbone interact. energy: -1.955 local terms energy: -360.366397 where: bonds (distance) C4'-P energy: -61.495 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -98.530 Dist. restrs. and SS energy: 1.973 (S_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: 118 Temperature: 1.000000 Total energy: -1251.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.831779 (E_RNA) where: Base-Base interactions energy: -882.978 where: short stacking energy: -350.065 Base-Backbone interact. energy: 0.327 local terms energy: -370.180622 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -93.547 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1256.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.918323 (E_RNA) where: Base-Base interactions energy: -887.054 where: short stacking energy: -376.553 Base-Backbone interact. energy: -0.387 local terms energy: -371.478142 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -88.905 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -104.662 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1178.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.431561 (E_RNA) where: Base-Base interactions energy: -817.432 where: short stacking energy: -349.576 Base-Backbone interact. energy: -0.396 local terms energy: -362.603693 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -79.052 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -95.258 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1177.303391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.303391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.210920 (E_RNA) where: Base-Base interactions energy: -833.367 where: short stacking energy: -350.161 Base-Backbone interact. energy: -0.441 local terms energy: -347.402896 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -96.305 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1126.423495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.423495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.107321 (E_RNA) where: Base-Base interactions energy: -796.027 where: short stacking energy: -330.568 Base-Backbone interact. energy: -1.098 local terms energy: -332.982589 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -85.183 Dist. restrs. and SS energy: 3.684 (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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1012.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.606089 (E_RNA) where: Base-Base interactions energy: -700.627 where: short stacking energy: -295.802 Base-Backbone interact. energy: -2.445 local terms energy: -311.533955 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -71.978 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1034.051348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.051348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.645888 (E_RNA) where: Base-Base interactions energy: -722.982 where: short stacking energy: -312.972 Base-Backbone interact. energy: -0.855 local terms energy: -312.808387 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: 2.595 (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: 118 Temperature: 1.350000 Total energy: -963.053243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.300812 (E_RNA) where: Base-Base interactions energy: -682.667 where: short stacking energy: -280.863 Base-Backbone interact. energy: 0.586 local terms energy: -283.219401 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.481 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1399.315356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.315356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.908090 (E_RNA) where: Base-Base interactions energy: -986.178 where: short stacking energy: -399.771 Base-Backbone interact. energy: -1.934 local terms energy: -414.796841 where: bonds (distance) C4'-P energy: -81.579 bonds (distance) P-C4' energy: -79.230 flat angles C4'-P-C4' energy: -86.080 flat angles P-C4'-P energy: -56.573 tors. eta vs tors. theta energy: -111.335 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1350.357394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.357394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.749516 (E_RNA) where: Base-Base interactions energy: -961.910 where: short stacking energy: -394.952 Base-Backbone interact. energy: -3.332 local terms energy: -387.506719 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -78.669 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -98.465 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1256.710234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.710234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.939402 (E_RNA) where: Base-Base interactions energy: -886.860 where: short stacking energy: -358.466 Base-Backbone interact. energy: -2.836 local terms energy: -369.243873 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -76.539 flat angles C4'-P-C4' energy: -81.682 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -96.232 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1247.254416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.254416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.532873 (E_RNA) where: Base-Base interactions energy: -883.922 where: short stacking energy: -377.219 Base-Backbone interact. energy: 3.221 local terms energy: -368.832254 where: bonds (distance) C4'-P energy: -61.389 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -110.377 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1185.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.100719 (E_RNA) where: Base-Base interactions energy: -834.163 where: short stacking energy: -346.200 Base-Backbone interact. energy: 1.512 local terms energy: -355.449907 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -70.850 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -85.646 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1127.360018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.360018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.818515 (E_RNA) where: Base-Base interactions energy: -787.977 where: short stacking energy: -314.115 Base-Backbone interact. energy: -1.735 local terms energy: -340.107012 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -80.991 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -72.548 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1113.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.125258 (E_RNA) where: Base-Base interactions energy: -782.699 where: short stacking energy: -329.165 Base-Backbone interact. energy: 0.122 local terms energy: -334.548000 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1041.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.251668 (E_RNA) where: Base-Base interactions energy: -727.434 where: short stacking energy: -290.651 Base-Backbone interact. energy: -1.280 local terms energy: -314.537810 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -75.118 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -967.245658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.245658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.786639 (E_RNA) where: Base-Base interactions energy: -675.732 where: short stacking energy: -282.990 Base-Backbone interact. energy: -0.971 local terms energy: -294.083428 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -68.404 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -76.138 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -959.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.362198 (E_RNA) where: Base-Base interactions energy: -701.105 where: short stacking energy: -274.417 Base-Backbone interact. energy: 1.832 local terms energy: -262.089459 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1394.795525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.795525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.031890 (E_RNA) where: Base-Base interactions energy: -1001.844 where: short stacking energy: -406.857 Base-Backbone interact. energy: -2.612 local terms energy: -391.575861 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -109.600 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1364.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.184804 (E_RNA) where: Base-Base interactions energy: -976.715 where: short stacking energy: -405.968 Base-Backbone interact. energy: 0.069 local terms energy: -390.539209 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -72.769 flat angles C4'-P-C4' energy: -82.074 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -108.158 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: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1299.204319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.776780 (E_RNA) where: Base-Base interactions energy: -925.268 where: short stacking energy: -362.725 Base-Backbone interact. energy: -2.097 local terms energy: -373.411770 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -80.580 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -99.826 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1248.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.939960 (E_RNA) where: Base-Base interactions energy: -893.540 where: short stacking energy: -362.508 Base-Backbone interact. energy: 4.251 local terms energy: -360.650648 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -103.037 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1201.810027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.810027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.396275 (E_RNA) where: Base-Base interactions energy: -852.238 where: short stacking energy: -353.186 Base-Backbone interact. energy: -1.475 local terms energy: -349.683310 where: bonds (distance) C4'-P energy: -70.750 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -91.963 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1146.541890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.541890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.787090 (E_RNA) where: Base-Base interactions energy: -808.839 where: short stacking energy: -320.501 Base-Backbone interact. energy: -0.363 local terms energy: -341.585376 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -79.535 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 4.245 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1111.724160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.724160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.328764 (E_RNA) where: Base-Base interactions energy: -782.020 where: short stacking energy: -324.046 Base-Backbone interact. energy: -1.179 local terms energy: -333.129847 where: bonds (distance) C4'-P energy: -72.781 bonds (distance) P-C4' energy: -68.188 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: 4.605 (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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1067.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.117586 (E_RNA) where: Base-Base interactions energy: -741.783 where: short stacking energy: -296.040 Base-Backbone interact. energy: -0.422 local terms energy: -326.912832 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -78.845 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1011.794333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.794333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.254714 (E_RNA) where: Base-Base interactions energy: -738.603 where: short stacking energy: -310.001 Base-Backbone interact. energy: -0.519 local terms energy: -274.132754 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -966.175956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.175956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.383254 (E_RNA) where: Base-Base interactions energy: -672.704 where: short stacking energy: -275.730 Base-Backbone interact. energy: -0.475 local terms energy: -294.204037 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -62.880 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1383.655237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.655237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.157315 (E_RNA) where: Base-Base interactions energy: -985.105 where: short stacking energy: -404.029 Base-Backbone interact. energy: -1.680 local terms energy: -398.372652 where: bonds (distance) C4'-P energy: -76.276 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -82.272 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -106.366 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1367.355938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.355938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.640284 (E_RNA) where: Base-Base interactions energy: -971.491 where: short stacking energy: -403.621 Base-Backbone interact. energy: 0.065 local terms energy: -398.213364 where: bonds (distance) C4'-P energy: -74.500 bonds (distance) P-C4' energy: -77.761 flat angles C4'-P-C4' energy: -82.901 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -107.954 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1295.264782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.264782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.649612 (E_RNA) where: Base-Base interactions energy: -915.906 where: short stacking energy: -397.647 Base-Backbone interact. energy: -2.834 local terms energy: -378.910312 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -108.530 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1232.456298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.456298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.936372 (E_RNA) where: Base-Base interactions energy: -866.728 where: short stacking energy: -358.540 Base-Backbone interact. energy: -1.535 local terms energy: -366.673379 where: bonds (distance) C4'-P energy: -75.737 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -79.079 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -96.173 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1168.427932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.427932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.827244 (E_RNA) where: Base-Base interactions energy: -836.281 where: short stacking energy: -339.679 Base-Backbone interact. energy: 1.326 local terms energy: -335.872180 where: bonds (distance) C4'-P energy: -68.957 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -79.594 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -88.309 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1154.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.694948 (E_RNA) where: Base-Base interactions energy: -802.885 where: short stacking energy: -337.469 Base-Backbone interact. energy: 1.055 local terms energy: -356.864633 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -94.736 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1079.780093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.780093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.079218 (E_RNA) where: Base-Base interactions energy: -805.072 where: short stacking energy: -321.012 Base-Backbone interact. energy: 0.734 local terms energy: -277.740489 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -70.752 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1019.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.448995 (E_RNA) where: Base-Base interactions energy: -718.489 where: short stacking energy: -274.364 Base-Backbone interact. energy: -4.805 local terms energy: -298.155229 where: bonds (distance) C4'-P energy: -67.497 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -62.455 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1010.845925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.845925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.937009 (E_RNA) where: Base-Base interactions energy: -716.663 where: short stacking energy: -302.677 Base-Backbone interact. energy: 4.905 local terms energy: -300.178765 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -972.691174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.691174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.213754 (E_RNA) where: Base-Base interactions energy: -673.162 where: short stacking energy: -268.550 Base-Backbone interact. energy: -1.351 local terms energy: -300.700807 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -68.627 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -62.686 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1372.130807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.130807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.360701 (E_RNA) where: Base-Base interactions energy: -969.009 where: short stacking energy: -402.727 Base-Backbone interact. energy: -1.859 local terms energy: -403.492234 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -73.001 flat angles C4'-P-C4' energy: -90.720 flat angles P-C4'-P energy: -64.234 tors. eta vs tors. theta energy: -105.741 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1353.302315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.302315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.244249 (E_RNA) where: Base-Base interactions energy: -980.085 where: short stacking energy: -394.536 Base-Backbone interact. energy: 1.422 local terms energy: -375.581402 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -94.321 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1298.076717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.076717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.475268 (E_RNA) where: Base-Base interactions energy: -896.838 where: short stacking energy: -385.287 Base-Backbone interact. energy: -1.825 local terms energy: -401.812524 where: bonds (distance) C4'-P energy: -79.157 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -108.188 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1243.119108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.119108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.144208 (E_RNA) where: Base-Base interactions energy: -888.777 where: short stacking energy: -358.634 Base-Backbone interact. energy: 0.537 local terms energy: -357.903631 where: bonds (distance) C4'-P energy: -71.639 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -76.129 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 3.025 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1199.353624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.353624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.859245 (E_RNA) where: Base-Base interactions energy: -846.572 where: short stacking energy: -341.577 Base-Backbone interact. energy: 0.176 local terms energy: -355.462930 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -65.982 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -55.368 tors. eta vs tors. theta energy: -91.438 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1144.643432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.596896 (E_RNA) where: Base-Base interactions energy: -807.971 where: short stacking energy: -321.882 Base-Backbone interact. energy: -0.945 local terms energy: -337.681071 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -85.421 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1129.892446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.892446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.692125 (E_RNA) where: Base-Base interactions energy: -789.213 where: short stacking energy: -313.256 Base-Backbone interact. energy: 1.112 local terms energy: -343.590390 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -74.758 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -84.710 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1028.530269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.530269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.075370 (E_RNA) where: Base-Base interactions energy: -727.212 where: short stacking energy: -312.672 Base-Backbone interact. energy: -2.643 local terms energy: -300.219991 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -80.803 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -962.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.014676 (E_RNA) where: Base-Base interactions energy: -671.839 where: short stacking energy: -272.951 Base-Backbone interact. energy: -1.028 local terms energy: -293.147017 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 3.615 (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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -965.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.205271 (E_RNA) where: Base-Base interactions energy: -674.931 where: short stacking energy: -292.892 Base-Backbone interact. energy: -0.462 local terms energy: -293.812364 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1374.495464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.495464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.952954 (E_RNA) where: Base-Base interactions energy: -968.606 where: short stacking energy: -381.195 Base-Backbone interact. energy: -0.284 local terms energy: -408.063132 where: bonds (distance) C4'-P energy: -79.809 bonds (distance) P-C4' energy: -75.758 flat angles C4'-P-C4' energy: -85.645 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -104.410 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1333.767250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.767250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.254532 (E_RNA) where: Base-Base interactions energy: -944.206 where: short stacking energy: -380.148 Base-Backbone interact. energy: -2.682 local terms energy: -389.365906 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -106.349 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1336.687434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.687434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.082735 (E_RNA) where: Base-Base interactions energy: -977.624 where: short stacking energy: -409.001 Base-Backbone interact. energy: -0.813 local terms energy: -359.644760 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -108.578 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1234.928153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.928153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.507659 (E_RNA) where: Base-Base interactions energy: -874.381 where: short stacking energy: -351.749 Base-Backbone interact. energy: 1.399 local terms energy: -363.526168 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -82.086 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -93.593 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1159.097768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.097768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.167245 (E_RNA) where: Base-Base interactions energy: -834.745 where: short stacking energy: -345.301 Base-Backbone interact. energy: -2.316 local terms energy: -326.106971 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -80.970 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1134.619106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.080848 (E_RNA) where: Base-Base interactions energy: -798.082 where: short stacking energy: -333.012 Base-Backbone interact. energy: 0.130 local terms energy: -339.129114 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1125.136645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.136645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.662013 (E_RNA) where: Base-Base interactions energy: -793.420 where: short stacking energy: -311.525 Base-Backbone interact. energy: -1.486 local terms energy: -331.756190 where: bonds (distance) C4'-P energy: -73.166 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -85.585 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1000.373663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.373663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.859968 (E_RNA) where: Base-Base interactions energy: -714.321 where: short stacking energy: -293.344 Base-Backbone interact. energy: 1.488 local terms energy: -289.026971 where: bonds (distance) C4'-P energy: -52.852 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -66.256 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -65.021 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -991.358094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.358094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.899078 (E_RNA) where: Base-Base interactions energy: -687.522 where: short stacking energy: -270.213 Base-Backbone interact. energy: 3.485 local terms energy: -316.861532 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -966.578168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.578168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.160965 (E_RNA) where: Base-Base interactions energy: -689.385 where: short stacking energy: -276.683 Base-Backbone interact. energy: 0.186 local terms energy: -279.962110 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -57.186 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1391.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.894849 (E_RNA) where: Base-Base interactions energy: -986.953 where: short stacking energy: -411.298 Base-Backbone interact. energy: -1.686 local terms energy: -406.256205 where: bonds (distance) C4'-P energy: -73.629 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -108.747 Dist. restrs. and SS energy: 3.083 (S_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: -1348.683597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.683597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.999598 (E_RNA) where: Base-Base interactions energy: -947.960 where: short stacking energy: -381.287 Base-Backbone interact. energy: 0.315 local terms energy: -402.354734 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -111.064 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1326.781398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.280906 (E_RNA) where: Base-Base interactions energy: -927.912 where: short stacking energy: -389.540 Base-Backbone interact. energy: -0.537 local terms energy: -399.831586 where: bonds (distance) C4'-P energy: -79.394 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -112.629 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1253.184148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.184148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.982766 (E_RNA) where: Base-Base interactions energy: -883.996 where: short stacking energy: -366.560 Base-Backbone interact. energy: -1.217 local terms energy: -369.770209 where: bonds (distance) C4'-P energy: -70.070 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -80.539 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -101.310 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1178.992691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.992691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.953542 (E_RNA) where: Base-Base interactions energy: -828.866 where: short stacking energy: -327.927 Base-Backbone interact. energy: -2.405 local terms energy: -351.682899 where: bonds (distance) C4'-P energy: -68.384 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -80.966 flat angles P-C4'-P energy: -56.878 tors. eta vs tors. theta energy: -88.050 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1155.004283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.004283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.944611 (E_RNA) where: Base-Base interactions energy: -816.977 where: short stacking energy: -354.362 Base-Backbone interact. energy: -0.957 local terms energy: -340.010476 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -67.723 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -88.335 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1127.813855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.813855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.968913 (E_RNA) where: Base-Base interactions energy: -801.500 where: short stacking energy: -321.891 Base-Backbone interact. energy: -0.101 local terms energy: -329.367683 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: 3.155 (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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1033.020826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.991165 (E_RNA) where: Base-Base interactions energy: -719.063 where: short stacking energy: -305.155 Base-Backbone interact. energy: -1.335 local terms energy: -314.593169 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -69.831 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -985.203121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.203121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.536157 (E_RNA) where: Base-Base interactions energy: -690.853 where: short stacking energy: -278.130 Base-Backbone interact. energy: 2.877 local terms energy: -301.560528 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -61.455 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -933.110709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.110709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.822908 (E_RNA) where: Base-Base interactions energy: -661.875 where: short stacking energy: -264.532 Base-Backbone interact. energy: 2.048 local terms energy: -275.996060 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -60.311 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1381.320800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.320800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.927840 (E_RNA) where: Base-Base interactions energy: -968.188 where: short stacking energy: -394.742 Base-Backbone interact. energy: -1.926 local terms energy: -413.814142 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -80.323 flat angles C4'-P-C4' energy: -90.168 flat angles P-C4'-P energy: -59.929 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1326.981859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.981859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.064660 (E_RNA) where: Base-Base interactions energy: -936.054 where: short stacking energy: -392.563 Base-Backbone interact. energy: -2.293 local terms energy: -390.717664 where: bonds (distance) C4'-P energy: -73.660 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -110.512 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1340.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.689643 (E_RNA) where: Base-Base interactions energy: -957.286 where: short stacking energy: -382.780 Base-Backbone interact. energy: -0.832 local terms energy: -383.571362 where: bonds (distance) C4'-P energy: -76.192 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -103.093 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1254.878527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.878527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.926045 (E_RNA) where: Base-Base interactions energy: -887.461 where: short stacking energy: -355.216 Base-Backbone interact. energy: 0.846 local terms energy: -369.311245 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -71.710 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -102.806 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1204.583750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.583750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.593227 (E_RNA) where: Base-Base interactions energy: -843.208 where: short stacking energy: -359.295 Base-Backbone interact. energy: -0.380 local terms energy: -364.004807 where: bonds (distance) C4'-P energy: -64.338 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -98.849 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: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1142.389848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.389848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.663633 (E_RNA) where: Base-Base interactions energy: -826.117 where: short stacking energy: -336.089 Base-Backbone interact. energy: -1.171 local terms energy: -317.375572 where: bonds (distance) C4'-P energy: -63.192 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1110.056292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.056292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.144362 (E_RNA) where: Base-Base interactions energy: -790.222 where: short stacking energy: -325.189 Base-Backbone interact. energy: -1.918 local terms energy: -321.003856 where: bonds (distance) C4'-P energy: -63.942 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -79.382 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1032.389620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.389620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.853397 (E_RNA) where: Base-Base interactions energy: -750.059 where: short stacking energy: -310.591 Base-Backbone interact. energy: -1.019 local terms energy: -283.775155 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -74.260 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 2.464 (S_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: 125 Temperature: 1.300000 Total energy: -999.916975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.916975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.083200 (E_RNA) where: Base-Base interactions energy: -707.707 where: short stacking energy: -283.508 Base-Backbone interact. energy: -0.041 local terms energy: -295.334946 where: bonds (distance) C4'-P energy: -62.978 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -68.261 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -944.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.014003 (E_RNA) where: Base-Base interactions energy: -698.768 where: short stacking energy: -272.993 Base-Backbone interact. energy: -1.607 local terms energy: -246.638961 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -62.829 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1387.709762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.709762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.852221 (E_RNA) where: Base-Base interactions energy: -976.606 where: short stacking energy: -411.728 Base-Backbone interact. energy: 0.017 local terms energy: -414.263234 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -107.690 Dist. restrs. and SS energy: 3.142 (S_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: -1335.292115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.292115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.122608 (E_RNA) where: Base-Base interactions energy: -941.786 where: short stacking energy: -408.876 Base-Backbone interact. energy: -3.117 local terms energy: -392.220263 where: bonds (distance) C4'-P energy: -79.966 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -111.924 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1317.794279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.729463 (E_RNA) where: Base-Base interactions energy: -943.134 where: short stacking energy: -379.169 Base-Backbone interact. energy: 0.989 local terms energy: -377.584346 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -84.064 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -92.398 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1260.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.557398 (E_RNA) where: Base-Base interactions energy: -898.419 where: short stacking energy: -370.190 Base-Backbone interact. energy: 1.938 local terms energy: -367.076877 where: bonds (distance) C4'-P energy: -63.305 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -82.459 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -94.961 Dist. restrs. and SS energy: 2.917 (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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1185.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.461110 (E_RNA) where: Base-Base interactions energy: -848.439 where: short stacking energy: -364.287 Base-Backbone interact. energy: -1.522 local terms energy: -342.500144 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -80.725 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -100.023 Dist. restrs. and SS energy: 6.927 (S_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: 126 Temperature: 1.150000 Total energy: -1174.746193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.746193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.957071 (E_RNA) where: Base-Base interactions energy: -835.264 where: short stacking energy: -353.312 Base-Backbone interact. energy: 2.793 local terms energy: -344.486092 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -91.796 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1139.505794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.505794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.151268 (E_RNA) where: Base-Base interactions energy: -796.903 where: short stacking energy: -330.345 Base-Backbone interact. energy: -1.359 local terms energy: -343.889466 where: bonds (distance) C4'-P energy: -74.516 bonds (distance) P-C4' energy: -68.125 flat angles C4'-P-C4' energy: -73.827 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1046.481003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.481003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.238127 (E_RNA) where: Base-Base interactions energy: -728.854 where: short stacking energy: -297.658 Base-Backbone interact. energy: -0.816 local terms energy: -320.567846 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -78.941 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1002.336089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.336089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.811719 (E_RNA) where: Base-Base interactions energy: -700.755 where: short stacking energy: -285.735 Base-Backbone interact. energy: -2.245 local terms energy: -300.812328 where: bonds (distance) C4'-P energy: -64.061 bonds (distance) P-C4' energy: -61.692 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -59.812 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -959.577321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.577321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.897303 (E_RNA) where: Base-Base interactions energy: -669.749 where: short stacking energy: -270.036 Base-Backbone interact. energy: -0.302 local terms energy: -292.845923 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1408.779327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.779327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.352512 (E_RNA) where: Base-Base interactions energy: -1002.355 where: short stacking energy: -427.324 Base-Backbone interact. energy: 0.408 local terms energy: -409.406179 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -77.815 flat angles C4'-P-C4' energy: -81.567 flat angles P-C4'-P energy: -59.982 tors. eta vs tors. theta energy: -116.011 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1344.586333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.586333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.138526 (E_RNA) where: Base-Base interactions energy: -939.930 where: short stacking energy: -407.816 Base-Backbone interact. energy: -1.059 local terms energy: -405.149981 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -120.422 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1349.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.208863 (E_RNA) where: Base-Base interactions energy: -950.898 where: short stacking energy: -378.086 Base-Backbone interact. energy: 0.167 local terms energy: -399.478056 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -89.753 flat angles P-C4'-P energy: -59.433 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1215.904025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.904025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.887595 (E_RNA) where: Base-Base interactions energy: -845.905 where: short stacking energy: -345.695 Base-Backbone interact. energy: -2.732 local terms energy: -370.250395 where: bonds (distance) C4'-P energy: -70.568 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -81.345 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -93.600 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1221.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.561259 (E_RNA) where: Base-Base interactions energy: -862.343 where: short stacking energy: -345.524 Base-Backbone interact. energy: -3.501 local terms energy: -357.717159 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -74.520 flat angles C4'-P-C4' energy: -81.074 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -88.062 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1151.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.859968 (E_RNA) where: Base-Base interactions energy: -824.518 where: short stacking energy: -335.179 Base-Backbone interact. energy: -1.929 local terms energy: -327.413407 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -77.315 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1124.688131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.688131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.592506 (E_RNA) where: Base-Base interactions energy: -795.678 where: short stacking energy: -337.216 Base-Backbone interact. energy: -0.237 local terms energy: -331.677023 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -53.705 tors. eta vs tors. theta energy: -87.381 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1045.095170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.095170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.743307 (E_RNA) where: Base-Base interactions energy: -709.689 where: short stacking energy: -312.248 Base-Backbone interact. energy: -1.283 local terms energy: -335.771079 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -87.006 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1032.261356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.261356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.308161 (E_RNA) where: Base-Base interactions energy: -726.179 where: short stacking energy: -307.616 Base-Backbone interact. energy: 1.631 local terms energy: -310.760761 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: 3.047 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -957.302147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.302147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.406901 (E_RNA) where: Base-Base interactions energy: -681.035 where: short stacking energy: -265.236 Base-Backbone interact. energy: -0.762 local terms energy: -278.609958 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -62.016 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1410.332949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.332949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.022045 (E_RNA) where: Base-Base interactions energy: -986.122 where: short stacking energy: -421.662 Base-Backbone interact. energy: -1.759 local terms energy: -425.141525 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -94.888 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -117.016 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1333.147567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.147567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.638203 (E_RNA) where: Base-Base interactions energy: -948.872 where: short stacking energy: -398.484 Base-Backbone interact. energy: -3.224 local terms energy: -382.541605 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -79.202 flat angles C4'-P-C4' energy: -89.680 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -103.686 Dist. restrs. and SS energy: 1.491 (S_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: 128 Temperature: 1.000000 Total energy: -1323.805143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.805143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.257706 (E_RNA) where: Base-Base interactions energy: -948.992 where: short stacking energy: -368.867 Base-Backbone interact. energy: 0.566 local terms energy: -376.831550 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -72.688 flat angles C4'-P-C4' energy: -77.340 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1247.552110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.552110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.115206 (E_RNA) where: Base-Base interactions energy: -882.322 where: short stacking energy: -355.541 Base-Backbone interact. energy: -2.417 local terms energy: -364.375986 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -98.285 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1221.822700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.822700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.351711 (E_RNA) where: Base-Base interactions energy: -857.250 where: short stacking energy: -343.988 Base-Backbone interact. energy: -1.418 local terms energy: -365.683520 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -73.381 flat angles C4'-P-C4' energy: -85.061 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -93.277 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1169.049581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.049581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.844896 (E_RNA) where: Base-Base interactions energy: -823.403 where: short stacking energy: -354.249 Base-Backbone interact. energy: -0.319 local terms energy: -348.122321 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -93.103 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1129.490569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.490569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.244904 (E_RNA) where: Base-Base interactions energy: -776.720 where: short stacking energy: -334.133 Base-Backbone interact. energy: 2.511 local terms energy: -358.035970 where: bonds (distance) C4'-P energy: -72.313 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -78.232 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1044.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.361592 (E_RNA) where: Base-Base interactions energy: -722.573 where: short stacking energy: -298.819 Base-Backbone interact. energy: -1.834 local terms energy: -320.954591 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -991.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.212760 (E_RNA) where: Base-Base interactions energy: -733.337 where: short stacking energy: -301.543 Base-Backbone interact. energy: -0.316 local terms energy: -262.560051 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 4.479 (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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1019.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.963402 (E_RNA) where: Base-Base interactions energy: -717.637 where: short stacking energy: -301.355 Base-Backbone interact. energy: 1.731 local terms energy: -308.058060 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -64.806 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -85.921 Dist. restrs. and SS energy: 4.248 (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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1370.551697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.551697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.944717 (E_RNA) where: Base-Base interactions energy: -973.884 where: short stacking energy: -411.200 Base-Backbone interact. energy: -0.526 local terms energy: -398.535109 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -75.941 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -111.157 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1343.266280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.266280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.583272 (E_RNA) where: Base-Base interactions energy: -951.803 where: short stacking energy: -389.980 Base-Backbone interact. energy: -2.415 local terms energy: -390.365275 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -110.258 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1343.509357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.509357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.208909 (E_RNA) where: Base-Base interactions energy: -949.294 where: short stacking energy: -378.790 Base-Backbone interact. energy: -1.021 local terms energy: -394.894104 where: bonds (distance) C4'-P energy: -78.832 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -79.656 flat angles P-C4'-P energy: -56.867 tors. eta vs tors. theta energy: -107.221 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1268.828252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.828252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.822051 (E_RNA) where: Base-Base interactions energy: -892.717 where: short stacking energy: -358.585 Base-Backbone interact. energy: -0.855 local terms energy: -377.250268 where: bonds (distance) C4'-P energy: -74.623 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -105.074 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1171.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.338215 (E_RNA) where: Base-Base interactions energy: -828.543 where: short stacking energy: -343.472 Base-Backbone interact. energy: -1.336 local terms energy: -344.459909 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -73.316 flat angles C4'-P-C4' energy: -82.784 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1154.028104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.399816 (E_RNA) where: Base-Base interactions energy: -795.566 where: short stacking energy: -331.109 Base-Backbone interact. energy: -0.479 local terms energy: -361.354786 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -93.558 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1143.943496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.943496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.911998 (E_RNA) where: Base-Base interactions energy: -803.550 where: short stacking energy: -327.025 Base-Backbone interact. energy: -0.543 local terms energy: -344.818164 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -72.565 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -87.953 Dist. restrs. and SS energy: 4.969 (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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1051.868184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.868184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.884818 (E_RNA) where: Base-Base interactions energy: -755.148 where: short stacking energy: -306.877 Base-Backbone interact. energy: -2.926 local terms energy: -296.810761 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -79.855 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -982.553874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.553874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.705328 (E_RNA) where: Base-Base interactions energy: -701.624 where: short stacking energy: -283.293 Base-Backbone interact. energy: -1.496 local terms energy: -280.585845 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -981.149517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.149517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.345819 (E_RNA) where: Base-Base interactions energy: -677.531 where: short stacking energy: -288.131 Base-Backbone interact. energy: 1.036 local terms energy: -307.851334 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -73.282 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1366.349714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.349714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.814099 (E_RNA) where: Base-Base interactions energy: -975.075 where: short stacking energy: -422.220 Base-Backbone interact. energy: -2.842 local terms energy: -390.896645 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -91.063 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -111.452 Dist. restrs. and SS energy: 2.464 (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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1340.223492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.223492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.645989 (E_RNA) where: Base-Base interactions energy: -940.213 where: short stacking energy: -381.000 Base-Backbone interact. energy: -1.670 local terms energy: -399.763248 where: bonds (distance) C4'-P energy: -76.441 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -114.640 Dist. restrs. and SS energy: 1.422 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1328.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.903248 (E_RNA) where: Base-Base interactions energy: -927.929 where: short stacking energy: -387.450 Base-Backbone interact. energy: -3.159 local terms energy: -398.815345 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -89.357 flat angles P-C4'-P energy: -60.540 tors. eta vs tors. theta energy: -102.410 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1259.774576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.774576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.571354 (E_RNA) where: Base-Base interactions energy: -879.866 where: short stacking energy: -355.550 Base-Backbone interact. energy: -1.405 local terms energy: -379.299773 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -81.558 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -100.987 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1196.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.352198 (E_RNA) where: Base-Base interactions energy: -848.711 where: short stacking energy: -355.460 Base-Backbone interact. energy: -1.268 local terms energy: -350.373142 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -67.135 flat angles C4'-P-C4' energy: -75.979 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -90.970 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1169.582571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.588357 (E_RNA) where: Base-Base interactions energy: -829.809 where: short stacking energy: -330.771 Base-Backbone interact. energy: 0.502 local terms energy: -342.281656 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -82.849 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1126.657967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.657967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.498964 (E_RNA) where: Base-Base interactions energy: -807.619 where: short stacking energy: -333.967 Base-Backbone interact. energy: -0.688 local terms energy: -322.192175 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -82.449 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1057.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.140607 (E_RNA) where: Base-Base interactions energy: -748.571 where: short stacking energy: -308.480 Base-Backbone interact. energy: -1.410 local terms energy: -310.159908 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -78.935 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -976.704048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.704048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.517101 (E_RNA) where: Base-Base interactions energy: -703.835 where: short stacking energy: -277.302 Base-Backbone interact. energy: 0.649 local terms energy: -275.330866 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -70.166 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -945.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.708246 (E_RNA) where: Base-Base interactions energy: -663.032 where: short stacking energy: -285.038 Base-Backbone interact. energy: -1.635 local terms energy: -283.041213 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -70.793 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1365.227717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.227717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.818772 (E_RNA) where: Base-Base interactions energy: -973.706 where: short stacking energy: -405.416 Base-Backbone interact. energy: -1.564 local terms energy: -392.548405 where: bonds (distance) C4'-P energy: -76.483 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -86.508 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -103.761 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1358.563123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.691240 (E_RNA) where: Base-Base interactions energy: -966.885 where: short stacking energy: -390.199 Base-Backbone interact. energy: 0.917 local terms energy: -393.722736 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -75.339 flat angles C4'-P-C4' energy: -80.143 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -113.616 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1331.033133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.033133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.463972 (E_RNA) where: Base-Base interactions energy: -946.362 where: short stacking energy: -397.906 Base-Backbone interact. energy: -1.100 local terms energy: -385.002093 where: bonds (distance) C4'-P energy: -65.910 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -113.236 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1307.792641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.792641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.397363 (E_RNA) where: Base-Base interactions energy: -919.004 where: short stacking energy: -395.533 Base-Backbone interact. energy: -0.694 local terms energy: -389.699509 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -87.356 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -117.702 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1155.337247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.337247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.567228 (E_RNA) where: Base-Base interactions energy: -818.707 where: short stacking energy: -346.161 Base-Backbone interact. energy: 2.305 local terms energy: -342.165546 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -65.447 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -50.398 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1128.060514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.060514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.703839 (E_RNA) where: Base-Base interactions energy: -800.323 where: short stacking energy: -328.968 Base-Backbone interact. energy: -0.762 local terms energy: -329.618793 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -78.832 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1125.962159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.092102 (E_RNA) where: Base-Base interactions energy: -813.081 where: short stacking energy: -331.692 Base-Backbone interact. energy: -1.471 local terms energy: -314.539564 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -88.627 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1032.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.572803 (E_RNA) where: Base-Base interactions energy: -742.586 where: short stacking energy: -300.289 Base-Backbone interact. energy: 1.688 local terms energy: -293.674854 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -76.257 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -76.839 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -998.065533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.065533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.348410 (E_RNA) where: Base-Base interactions energy: -703.631 where: short stacking energy: -293.899 Base-Backbone interact. energy: -0.933 local terms energy: -296.783918 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -74.863 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: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -977.140620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.140620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.980382 (E_RNA) where: Base-Base interactions energy: -689.010 where: short stacking energy: -279.652 Base-Backbone interact. energy: -1.918 local terms energy: -289.052731 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -73.515 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1360.773601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.313197 (E_RNA) where: Base-Base interactions energy: -964.042 where: short stacking energy: -397.142 Base-Backbone interact. energy: -0.717 local terms energy: -398.554885 where: bonds (distance) C4'-P energy: -72.454 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -80.322 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -105.324 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1362.050869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.050869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.304517 (E_RNA) where: Base-Base interactions energy: -961.626 where: short stacking energy: -404.034 Base-Backbone interact. energy: 0.716 local terms energy: -402.394816 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -79.425 flat angles C4'-P-C4' energy: -90.038 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -113.241 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1312.071477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.071477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.867769 (E_RNA) where: Base-Base interactions energy: -920.804 where: short stacking energy: -383.784 Base-Backbone interact. energy: -1.630 local terms energy: -391.433551 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -87.638 flat angles P-C4'-P energy: -54.428 tors. eta vs tors. theta energy: -114.147 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1294.219990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.219990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.636705 (E_RNA) where: Base-Base interactions energy: -909.824 where: short stacking energy: -377.222 Base-Backbone interact. energy: -4.067 local terms energy: -381.745158 where: bonds (distance) C4'-P energy: -79.554 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -84.737 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -105.398 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1194.089520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.089520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.797671 (E_RNA) where: Base-Base interactions energy: -831.833 where: short stacking energy: -340.524 Base-Backbone interact. energy: 0.251 local terms energy: -364.215405 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1138.719616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.719616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.305392 (E_RNA) where: Base-Base interactions energy: -819.385 where: short stacking energy: -334.652 Base-Backbone interact. energy: -1.886 local terms energy: -321.034718 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -77.197 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -92.113 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1129.496201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.496201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.506572 (E_RNA) where: Base-Base interactions energy: -804.081 where: short stacking energy: -337.774 Base-Backbone interact. energy: -2.328 local terms energy: -326.097908 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. 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: -1017.702610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.702610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.800162 (E_RNA) where: Base-Base interactions energy: -709.344 where: short stacking energy: -294.811 Base-Backbone interact. energy: 6.906 local terms energy: -320.362234 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -73.941 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -993.600959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.600959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.211987 (E_RNA) where: Base-Base interactions energy: -699.583 where: short stacking energy: -286.236 Base-Backbone interact. energy: -1.036 local terms energy: -294.593547 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -942.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.902698 (E_RNA) where: Base-Base interactions energy: -691.033 where: short stacking energy: -277.755 Base-Backbone interact. energy: -1.787 local terms energy: -252.082826 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -68.348 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1352.105300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.105300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.489812 (E_RNA) where: Base-Base interactions energy: -964.965 where: short stacking energy: -400.276 Base-Backbone interact. energy: -3.249 local terms energy: -386.275892 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -80.425 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -108.532 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1373.766987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.766987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.743267 (E_RNA) where: Base-Base interactions energy: -975.177 where: short stacking energy: -391.810 Base-Backbone interact. energy: -0.917 local terms energy: -399.648565 where: bonds (distance) C4'-P energy: -80.675 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -86.892 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -108.503 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1278.817761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.817761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.773567 (E_RNA) where: Base-Base interactions energy: -905.172 where: short stacking energy: -371.881 Base-Backbone interact. energy: 0.681 local terms energy: -376.282730 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -69.209 flat angles C4'-P-C4' energy: -84.557 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -96.767 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1255.642540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.642540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.948661 (E_RNA) where: Base-Base interactions energy: -909.654 where: short stacking energy: -380.087 Base-Backbone interact. energy: 0.021 local terms energy: -347.316132 where: bonds (distance) C4'-P energy: -66.829 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -77.710 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1181.616562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.616562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.359383 (E_RNA) where: Base-Base interactions energy: -817.936 where: short stacking energy: -343.704 Base-Backbone interact. energy: 2.759 local terms energy: -370.181916 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -72.300 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -102.124 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1185.589761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.589761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.482347 (E_RNA) where: Base-Base interactions energy: -818.027 where: short stacking energy: -330.625 Base-Backbone interact. energy: -1.080 local terms energy: -369.374607 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -87.355 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -90.419 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1145.859671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.859671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.669674 (E_RNA) where: Base-Base interactions energy: -808.731 where: short stacking energy: -343.041 Base-Backbone interact. energy: 0.248 local terms energy: -339.186903 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -83.064 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -94.579 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1037.085046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.085046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.574298 (E_RNA) where: Base-Base interactions energy: -748.578 where: short stacking energy: -290.353 Base-Backbone interact. energy: -1.802 local terms energy: -288.194201 where: bonds (distance) C4'-P energy: -64.132 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -67.682 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -953.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.904704 (E_RNA) where: Base-Base interactions energy: -678.558 where: short stacking energy: -272.792 Base-Backbone interact. energy: 2.758 local terms energy: -279.104273 where: bonds (distance) C4'-P energy: -56.042 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -960.770092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.770092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.418882 (E_RNA) where: Base-Base interactions energy: -677.914 where: short stacking energy: -280.768 Base-Backbone interact. energy: 3.909 local terms energy: -289.414565 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -55.463 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1359.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.703713 (E_RNA) where: Base-Base interactions energy: -963.902 where: short stacking energy: -410.842 Base-Backbone interact. energy: -2.537 local terms energy: -395.265194 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -90.249 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -112.762 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1353.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.941253 (E_RNA) where: Base-Base interactions energy: -970.752 where: short stacking energy: -404.431 Base-Backbone interact. energy: -1.176 local terms energy: -383.012704 where: bonds (distance) C4'-P energy: -73.541 bonds (distance) P-C4' energy: -71.304 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -107.549 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1281.517830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.517830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.490642 (E_RNA) where: Base-Base interactions energy: -902.754 where: short stacking energy: -363.849 Base-Backbone interact. energy: -2.072 local terms energy: -378.664145 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -71.484 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1253.725553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.725553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.099612 (E_RNA) where: Base-Base interactions energy: -881.758 where: short stacking energy: -356.007 Base-Backbone interact. energy: 0.388 local terms energy: -373.729069 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -84.031 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -94.256 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1199.775961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.775961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.320113 (E_RNA) where: Base-Base interactions energy: -850.079 where: short stacking energy: -350.257 Base-Backbone interact. energy: -1.122 local terms energy: -351.118421 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -79.086 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -91.823 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1163.236508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.236508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.494785 (E_RNA) where: Base-Base interactions energy: -823.088 where: short stacking energy: -349.411 Base-Backbone interact. energy: -1.455 local terms energy: -341.951251 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -70.854 flat angles C4'-P-C4' energy: -71.300 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -84.782 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1157.606053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.606053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.362740 (E_RNA) where: Base-Base interactions energy: -829.871 where: short stacking energy: -336.831 Base-Backbone interact. energy: -1.606 local terms energy: -329.885762 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -87.500 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1026.188299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.188299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.770741 (E_RNA) where: Base-Base interactions energy: -725.537 where: short stacking energy: -289.095 Base-Backbone interact. energy: 1.668 local terms energy: -305.902310 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -75.080 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -69.558 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1028.097391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.097391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.762981 (E_RNA) where: Base-Base interactions energy: -740.720 where: short stacking energy: -300.884 Base-Backbone interact. energy: 1.205 local terms energy: -290.247864 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -67.432 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -963.878521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.878521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.423516 (E_RNA) where: Base-Base interactions energy: -687.266 where: short stacking energy: -288.766 Base-Backbone interact. energy: 1.062 local terms energy: -283.219739 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -72.628 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1358.219945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.219945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.289650 (E_RNA) where: Base-Base interactions energy: -957.644 where: short stacking energy: -413.878 Base-Backbone interact. energy: -0.521 local terms energy: -403.123815 where: bonds (distance) C4'-P energy: -77.753 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -115.131 Dist. restrs. and SS energy: 3.070 (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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1369.865374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.865374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.266903 (E_RNA) where: Base-Base interactions energy: -981.351 where: short stacking energy: -410.476 Base-Backbone interact. energy: -3.006 local terms energy: -387.909414 where: bonds (distance) C4'-P energy: -69.921 bonds (distance) P-C4' energy: -75.178 flat angles C4'-P-C4' energy: -84.966 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -107.407 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1317.955719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.955719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.205179 (E_RNA) where: Base-Base interactions energy: -938.135 where: short stacking energy: -398.877 Base-Backbone interact. energy: -0.371 local terms energy: -380.698807 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -80.788 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -109.943 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1245.662786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.662786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.223114 (E_RNA) where: Base-Base interactions energy: -873.997 where: short stacking energy: -367.571 Base-Backbone interact. energy: -1.131 local terms energy: -374.095009 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -72.060 flat angles P-C4'-P energy: -57.514 tors. eta vs tors. theta energy: -98.496 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1225.176650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.176650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.630382 (E_RNA) where: Base-Base interactions energy: -866.168 where: short stacking energy: -361.162 Base-Backbone interact. energy: -1.888 local terms energy: -358.574910 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -78.759 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -89.529 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1152.655780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.655780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.330327 (E_RNA) where: Base-Base interactions energy: -820.670 where: short stacking energy: -331.574 Base-Backbone interact. energy: -1.640 local terms energy: -334.020258 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -90.221 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1108.449429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.449429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.046480 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -322.541 Base-Backbone interact. energy: 1.482 local terms energy: -325.928066 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -81.508 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1039.087678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.087678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.862760 (E_RNA) where: Base-Base interactions energy: -751.806 where: short stacking energy: -304.450 Base-Backbone interact. energy: 1.504 local terms energy: -290.561391 where: bonds (distance) C4'-P energy: -71.656 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -995.377301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.377301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.027388 (E_RNA) where: Base-Base interactions energy: -707.307 where: short stacking energy: -273.911 Base-Backbone interact. energy: -1.367 local terms energy: -288.353242 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -66.498 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -985.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.597325 (E_RNA) where: Base-Base interactions energy: -713.168 where: short stacking energy: -276.585 Base-Backbone interact. energy: -0.998 local terms energy: -274.430965 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 3.165 (S_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: 136 Temperature: 0.900000 Total energy: -1396.794107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.794107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.644742 (E_RNA) where: Base-Base interactions energy: -997.225 where: short stacking energy: -417.485 Base-Backbone interact. energy: -1.571 local terms energy: -398.848046 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -80.177 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -115.154 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: 136 Temperature: 0.950000 Total energy: -1360.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.178930 (E_RNA) where: Base-Base interactions energy: -943.735 where: short stacking energy: -381.884 Base-Backbone interact. energy: -3.106 local terms energy: -416.338301 where: bonds (distance) C4'-P energy: -72.883 bonds (distance) P-C4' energy: -84.240 flat angles C4'-P-C4' energy: -91.855 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -105.512 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1271.055361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.055361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.556957 (E_RNA) where: Base-Base interactions energy: -898.046 where: short stacking energy: -377.458 Base-Backbone interact. energy: 0.004 local terms energy: -375.515454 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -92.958 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1209.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.804072 (E_RNA) where: Base-Base interactions energy: -852.368 where: short stacking energy: -349.946 Base-Backbone interact. energy: -1.672 local terms energy: -358.763957 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -81.418 flat angles P-C4'-P energy: -52.430 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1233.393734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.393734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.963224 (E_RNA) where: Base-Base interactions energy: -878.005 where: short stacking energy: -357.908 Base-Backbone interact. energy: 0.139 local terms energy: -357.096914 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -79.122 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -89.713 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1152.470697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.470697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.463103 (E_RNA) where: Base-Base interactions energy: -826.435 where: short stacking energy: -331.157 Base-Backbone interact. energy: -0.512 local terms energy: -328.516046 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: 2.992 (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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1089.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.690481 (E_RNA) where: Base-Base interactions energy: -789.112 where: short stacking energy: -326.844 Base-Backbone interact. energy: -1.388 local terms energy: -301.190646 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -83.398 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1036.895702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.895702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.981696 (E_RNA) where: Base-Base interactions energy: -734.687 where: short stacking energy: -301.700 Base-Backbone interact. energy: -0.562 local terms energy: -303.733099 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -69.309 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1013.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.922080 (E_RNA) where: Base-Base interactions energy: -728.975 where: short stacking energy: -286.849 Base-Backbone interact. energy: -1.590 local terms energy: -285.356554 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -64.863 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -968.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.755477 (E_RNA) where: Base-Base interactions energy: -677.140 where: short stacking energy: -279.138 Base-Backbone interact. energy: -0.021 local terms energy: -294.594260 where: bonds (distance) C4'-P energy: -70.885 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -61.522 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1405.183367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.183367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.326169 (E_RNA) where: Base-Base interactions energy: -993.488 where: short stacking energy: -401.265 Base-Backbone interact. energy: -2.093 local terms energy: -410.745209 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -76.610 flat angles C4'-P-C4' energy: -88.773 flat angles P-C4'-P energy: -60.645 tors. eta vs tors. theta energy: -109.975 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1343.803194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.803194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.767187 (E_RNA) where: Base-Base interactions energy: -937.432 where: short stacking energy: -401.747 Base-Backbone interact. energy: -2.846 local terms energy: -406.489667 where: bonds (distance) C4'-P energy: -77.047 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -83.704 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -109.326 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1265.887013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.887013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.523531 (E_RNA) where: Base-Base interactions energy: -890.203 where: short stacking energy: -365.476 Base-Backbone interact. energy: -2.194 local terms energy: -375.125833 where: bonds (distance) C4'-P energy: -66.839 bonds (distance) P-C4' energy: -81.468 flat angles C4'-P-C4' energy: -72.811 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -97.089 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1266.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.515303 (E_RNA) where: Base-Base interactions energy: -904.805 where: short stacking energy: -382.137 Base-Backbone interact. energy: -0.939 local terms energy: -362.771748 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -70.847 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -98.398 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1198.660834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.660834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.901289 (E_RNA) where: Base-Base interactions energy: -839.075 where: short stacking energy: -360.270 Base-Backbone interact. energy: -0.595 local terms energy: -362.231136 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -82.556 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -49.681 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 3.240 (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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1160.449584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.449584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.573852 (E_RNA) where: Base-Base interactions energy: -812.041 where: short stacking energy: -331.613 Base-Backbone interact. energy: -1.266 local terms energy: -351.267180 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -92.405 Dist. restrs. and SS energy: 4.124 (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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1100.267372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.267372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.693155 (E_RNA) where: Base-Base interactions energy: -774.922 where: short stacking energy: -311.266 Base-Backbone interact. energy: 1.045 local terms energy: -327.816608 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -74.688 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -85.544 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1069.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.291919 (E_RNA) where: Base-Base interactions energy: -731.301 where: short stacking energy: -302.027 Base-Backbone interact. energy: 2.607 local terms energy: -342.597773 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -91.878 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -981.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.731167 (E_RNA) where: Base-Base interactions energy: -719.512 where: short stacking energy: -294.696 Base-Backbone interact. energy: -2.182 local terms energy: -263.036957 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -65.029 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -949.370815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.370815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.078680 (E_RNA) where: Base-Base interactions energy: -662.906 where: short stacking energy: -255.239 Base-Backbone interact. energy: -0.636 local terms energy: -287.536737 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -58.117 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1383.155189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.155189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.789137 (E_RNA) where: Base-Base interactions energy: -984.383 where: short stacking energy: -405.065 Base-Backbone interact. energy: -2.622 local terms energy: -397.784562 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -81.808 flat angles P-C4'-P energy: -61.283 tors. eta vs tors. theta energy: -118.037 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1323.545268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.545268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.271688 (E_RNA) where: Base-Base interactions energy: -937.981 where: short stacking energy: -387.244 Base-Backbone interact. energy: 1.002 local terms energy: -389.293000 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -73.143 flat angles C4'-P-C4' energy: -85.525 flat angles P-C4'-P energy: -53.774 tors. eta vs tors. theta energy: -115.855 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1278.527784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.527784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.612515 (E_RNA) where: Base-Base interactions energy: -915.615 where: short stacking energy: -363.311 Base-Backbone interact. energy: -0.116 local terms energy: -364.882291 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -99.966 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1273.835800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.835800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.277074 (E_RNA) where: Base-Base interactions energy: -915.652 where: short stacking energy: -373.724 Base-Backbone interact. energy: -0.410 local terms energy: -359.215649 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -97.992 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1215.592966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.592966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.720634 (E_RNA) where: Base-Base interactions energy: -859.123 where: short stacking energy: -358.832 Base-Backbone interact. energy: -0.857 local terms energy: -357.740569 where: bonds (distance) C4'-P energy: -68.040 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -76.468 flat angles P-C4'-P energy: -48.364 tors. eta vs tors. theta energy: -96.985 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1134.174438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.174438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.687875 (E_RNA) where: Base-Base interactions energy: -811.771 where: short stacking energy: -319.049 Base-Backbone interact. energy: -2.226 local terms energy: -324.690271 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -72.008 flat angles C4'-P-C4' energy: -78.520 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1074.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.721186 (E_RNA) where: Base-Base interactions energy: -748.536 where: short stacking energy: -302.553 Base-Backbone interact. energy: 2.364 local terms energy: -328.549280 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -64.242 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -84.753 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1057.844218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.844218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.193337 (E_RNA) where: Base-Base interactions energy: -745.370 where: short stacking energy: -309.184 Base-Backbone interact. energy: 4.631 local terms energy: -318.454134 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -82.198 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -979.239835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.239835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.166301 (E_RNA) where: Base-Base interactions energy: -653.717 where: short stacking energy: -268.137 Base-Backbone interact. energy: -0.983 local terms energy: -326.466056 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -73.384 flat angles C4'-P-C4' energy: -87.460 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -60.802 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -990.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.903655 (E_RNA) where: Base-Base interactions energy: -674.250 where: short stacking energy: -281.149 Base-Backbone interact. energy: -0.031 local terms energy: -318.622734 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -75.575 flat angles C4'-P-C4' energy: -78.405 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -66.434 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1402.699456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.699456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.130084 (E_RNA) where: Base-Base interactions energy: -1005.655 where: short stacking energy: -416.719 Base-Backbone interact. energy: 0.754 local terms energy: -399.228799 where: bonds (distance) C4'-P energy: -74.214 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -87.602 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -116.109 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1349.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.539585 (E_RNA) where: Base-Base interactions energy: -941.835 where: short stacking energy: -386.371 Base-Backbone interact. energy: 0.682 local terms energy: -411.386670 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -84.576 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -108.929 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1291.299425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.299425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.101066 (E_RNA) where: Base-Base interactions energy: -901.280 where: short stacking energy: -379.836 Base-Backbone interact. energy: -0.695 local terms energy: -391.126730 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -77.465 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -104.009 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1275.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.537840 (E_RNA) where: Base-Base interactions energy: -913.325 where: short stacking energy: -374.409 Base-Backbone interact. energy: -1.925 local terms energy: -361.288093 where: bonds (distance) C4'-P energy: -59.711 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -83.099 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -102.391 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1217.303242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.303242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.627980 (E_RNA) where: Base-Base interactions energy: -843.975 where: short stacking energy: -358.256 Base-Backbone interact. energy: -1.054 local terms energy: -375.599628 where: bonds (distance) C4'-P energy: -64.461 bonds (distance) P-C4' energy: -73.340 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -55.748 tors. eta vs tors. theta energy: -104.597 Dist. restrs. and SS energy: 3.325 (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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1178.785096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.785096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.167826 (E_RNA) where: Base-Base interactions energy: -840.787 where: short stacking energy: -333.459 Base-Backbone interact. energy: 2.268 local terms energy: -343.649287 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -90.103 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1090.240584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.240584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.153835 (E_RNA) where: Base-Base interactions energy: -742.214 where: short stacking energy: -307.814 Base-Backbone interact. energy: -2.009 local terms energy: -346.930854 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -75.539 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -86.751 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1124.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.434568 (E_RNA) where: Base-Base interactions energy: -803.092 where: short stacking energy: -331.036 Base-Backbone interact. energy: -1.626 local terms energy: -322.716951 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: 2.843 (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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1019.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.324997 (E_RNA) where: Base-Base interactions energy: -709.200 where: short stacking energy: -287.461 Base-Backbone interact. energy: -0.891 local terms energy: -311.234100 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -73.509 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -948.190045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.190045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.245297 (E_RNA) where: Base-Base interactions energy: -670.814 where: short stacking energy: -270.456 Base-Backbone interact. energy: 4.487 local terms energy: -283.918201 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -53.267 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1421.104329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.104329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.117495 (E_RNA) where: Base-Base interactions energy: -997.044 where: short stacking energy: -415.618 Base-Backbone interact. energy: 0.091 local terms energy: -425.164996 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -66.486 tors. eta vs tors. theta energy: -120.099 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1349.447944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.447944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.593637 (E_RNA) where: Base-Base interactions energy: -963.327 where: short stacking energy: -417.237 Base-Backbone interact. energy: 1.346 local terms energy: -389.612404 where: bonds (distance) C4'-P energy: -69.537 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -111.904 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1282.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.459827 (E_RNA) where: Base-Base interactions energy: -892.910 where: short stacking energy: -377.364 Base-Backbone interact. energy: -1.028 local terms energy: -390.522275 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -76.983 flat angles C4'-P-C4' energy: -77.361 flat angles P-C4'-P energy: -55.260 tors. eta vs tors. theta energy: -106.991 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1278.498698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.498698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.584956 (E_RNA) where: Base-Base interactions energy: -906.781 where: short stacking energy: -371.434 Base-Backbone interact. energy: -1.280 local terms energy: -371.523849 where: bonds (distance) C4'-P energy: -56.001 bonds (distance) P-C4' energy: -72.831 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -58.440 tors. eta vs tors. theta energy: -103.351 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1147.804723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.804723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.546364 (E_RNA) where: Base-Base interactions energy: -795.984 where: short stacking energy: -334.630 Base-Backbone interact. energy: -0.272 local terms energy: -357.290459 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -53.789 tors. eta vs tors. theta energy: -99.597 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1135.270092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.270092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.987182 (E_RNA) where: Base-Base interactions energy: -803.697 where: short stacking energy: -323.759 Base-Backbone interact. energy: -0.943 local terms energy: -334.347148 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -84.101 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: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1140.212839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.212839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.821931 (E_RNA) where: Base-Base interactions energy: -796.183 where: short stacking energy: -338.596 Base-Backbone interact. energy: -1.544 local terms energy: -345.095293 where: bonds (distance) C4'-P energy: -72.073 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1077.638982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.638982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.389976 (E_RNA) where: Base-Base interactions energy: -761.185 where: short stacking energy: -309.975 Base-Backbone interact. energy: -1.712 local terms energy: -316.492620 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -78.407 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -978.404978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.404978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.863583 (E_RNA) where: Base-Base interactions energy: -662.940 where: short stacking energy: -271.888 Base-Backbone interact. energy: -1.423 local terms energy: -316.500996 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -66.358 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -69.234 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -949.917384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.917384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.905338 (E_RNA) where: Base-Base interactions energy: -635.605 where: short stacking energy: -269.782 Base-Backbone interact. energy: 0.804 local terms energy: -320.104202 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1437.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.297917 (E_RNA) where: Base-Base interactions energy: -1029.610 where: short stacking energy: -421.974 Base-Backbone interact. energy: -1.262 local terms energy: -407.425950 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -86.331 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -116.949 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1319.425278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.425278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.172091 (E_RNA) where: Base-Base interactions energy: -927.594 where: short stacking energy: -375.145 Base-Backbone interact. energy: -2.343 local terms energy: -391.234953 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -89.195 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -107.610 Dist. restrs. and SS energy: 1.747 (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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1310.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.552735 (E_RNA) where: Base-Base interactions energy: -917.290 where: short stacking energy: -387.012 Base-Backbone interact. energy: -0.150 local terms energy: -395.113385 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -88.317 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -111.728 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1273.576258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.576258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.809784 (E_RNA) where: Base-Base interactions energy: -893.375 where: short stacking energy: -365.380 Base-Backbone interact. energy: 1.728 local terms energy: -384.162935 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -102.352 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1209.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.585899 (E_RNA) where: Base-Base interactions energy: -855.400 where: short stacking energy: -351.313 Base-Backbone interact. energy: -0.920 local terms energy: -356.266307 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -99.946 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1128.345667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.345667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.165449 (E_RNA) where: Base-Base interactions energy: -806.401 where: short stacking energy: -319.918 Base-Backbone interact. energy: -0.959 local terms energy: -323.805002 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1110.449528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.449528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.889704 (E_RNA) where: Base-Base interactions energy: -796.256 where: short stacking energy: -332.343 Base-Backbone interact. energy: -2.163 local terms energy: -315.470981 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -57.399 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1071.042347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.042347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.791900 (E_RNA) where: Base-Base interactions energy: -752.705 where: short stacking energy: -299.118 Base-Backbone interact. energy: -0.319 local terms energy: -321.768312 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -79.192 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1000.390171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.390171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.174907 (E_RNA) where: Base-Base interactions energy: -700.253 where: short stacking energy: -293.490 Base-Backbone interact. energy: 0.580 local terms energy: -302.501647 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -61.028 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: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -973.094415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.094415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.209922 (E_RNA) where: Base-Base interactions energy: -673.843 where: short stacking energy: -259.483 Base-Backbone interact. energy: -2.632 local terms energy: -298.735420 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -64.051 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 2.116 (S_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: 142 Temperature: 0.900000 Total energy: -1388.027369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.027369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.336757 (E_RNA) where: Base-Base interactions energy: -971.479 where: short stacking energy: -406.610 Base-Backbone interact. energy: 0.666 local terms energy: -418.522849 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -89.742 flat angles P-C4'-P energy: -57.871 tors. eta vs tors. theta energy: -119.043 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1312.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.393457 (E_RNA) where: Base-Base interactions energy: -909.155 where: short stacking energy: -378.118 Base-Backbone interact. energy: 1.339 local terms energy: -405.578050 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -109.605 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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1324.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.172186 (E_RNA) where: Base-Base interactions energy: -947.921 where: short stacking energy: -407.974 Base-Backbone interact. energy: -0.400 local terms energy: -377.850870 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -107.448 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1244.467489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.467489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.727872 (E_RNA) where: Base-Base interactions energy: -875.506 where: short stacking energy: -360.946 Base-Backbone interact. energy: 1.590 local terms energy: -371.811862 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -77.484 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -95.467 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1227.471448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.471448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.322621 (E_RNA) where: Base-Base interactions energy: -854.751 where: short stacking energy: -376.309 Base-Backbone interact. energy: 1.451 local terms energy: -378.022136 where: bonds (distance) C4'-P energy: -70.992 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -109.007 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1158.890195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.890195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.353939 (E_RNA) where: Base-Base interactions energy: -823.942 where: short stacking energy: -335.602 Base-Backbone interact. energy: -3.471 local terms energy: -332.940870 where: bonds (distance) C4'-P energy: -66.226 bonds (distance) P-C4' energy: -75.833 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -82.795 Dist. restrs. and SS energy: 1.464 (S_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: 142 Temperature: 1.200000 Total energy: -1120.563640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.563640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.240207 (E_RNA) where: Base-Base interactions energy: -794.013 where: short stacking energy: -323.506 Base-Backbone interact. energy: -2.493 local terms energy: -327.734790 where: bonds (distance) C4'-P energy: -60.483 bonds (distance) P-C4' energy: -76.832 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -82.774 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1050.497980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.497980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.868625 (E_RNA) where: Base-Base interactions energy: -728.088 where: short stacking energy: -309.016 Base-Backbone interact. energy: -1.329 local terms energy: -323.451799 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -75.719 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1026.247482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.247482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.420388 (E_RNA) where: Base-Base interactions energy: -703.635 where: short stacking energy: -280.995 Base-Backbone interact. energy: -0.849 local terms energy: -323.935633 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -70.024 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -942.158370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.158370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.721120 (E_RNA) where: Base-Base interactions energy: -670.630 where: short stacking energy: -263.599 Base-Backbone interact. energy: 1.279 local terms energy: -279.369959 where: bonds (distance) C4'-P energy: -63.281 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1417.306750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.306750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.724466 (E_RNA) where: Base-Base interactions energy: -1011.558 where: short stacking energy: -427.763 Base-Backbone interact. energy: -3.036 local terms energy: -404.129997 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -72.625 flat angles C4'-P-C4' energy: -86.166 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -120.334 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1315.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.922340 (E_RNA) where: Base-Base interactions energy: -913.015 where: short stacking energy: -383.013 Base-Backbone interact. energy: 0.039 local terms energy: -403.946552 where: bonds (distance) C4'-P energy: -76.459 bonds (distance) P-C4' energy: -80.250 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -105.927 Dist. restrs. and SS energy: 1.916 (S_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: 143 Temperature: 1.000000 Total energy: -1296.612855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.612855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.383887 (E_RNA) where: Base-Base interactions energy: -917.660 where: short stacking energy: -382.182 Base-Backbone interact. energy: 0.791 local terms energy: -381.515444 where: bonds (distance) C4'-P energy: -72.012 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -82.447 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -101.418 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1249.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.039208 (E_RNA) where: Base-Base interactions energy: -884.384 where: short stacking energy: -344.068 Base-Backbone interact. energy: -2.061 local terms energy: -365.593635 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -93.311 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1210.548843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.548843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.657473 (E_RNA) where: Base-Base interactions energy: -851.084 where: short stacking energy: -365.514 Base-Backbone interact. energy: -0.975 local terms energy: -361.598215 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -80.464 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -100.627 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1136.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.009472 (E_RNA) where: Base-Base interactions energy: -810.855 where: short stacking energy: -322.725 Base-Backbone interact. energy: 2.803 local terms energy: -331.957332 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 3.853 (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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1143.735610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.735610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.266346 (E_RNA) where: Base-Base interactions energy: -791.905 where: short stacking energy: -339.370 Base-Backbone interact. energy: -1.382 local terms energy: -352.979321 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -89.153 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -90.719 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1047.054227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.054227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.484294 (E_RNA) where: Base-Base interactions energy: -749.116 where: short stacking energy: -296.334 Base-Backbone interact. energy: -1.869 local terms energy: -297.500124 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 1.430 (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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1004.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.784414 (E_RNA) where: Base-Base interactions energy: -705.955 where: short stacking energy: -275.925 Base-Backbone interact. energy: -0.492 local terms energy: -300.337570 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -924.942382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.942382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.339069 (E_RNA) where: Base-Base interactions energy: -637.222 where: short stacking energy: -250.414 Base-Backbone interact. energy: -2.073 local terms energy: -289.044411 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1410.264026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.264026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.523569 (E_RNA) where: Base-Base interactions energy: -1000.837 where: short stacking energy: -412.253 Base-Backbone interact. energy: -2.711 local terms energy: -407.975881 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -81.720 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -61.611 tors. eta vs tors. theta energy: -117.136 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1325.958010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.958010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.761842 (E_RNA) where: Base-Base interactions energy: -945.405 where: short stacking energy: -398.766 Base-Backbone interact. energy: -0.918 local terms energy: -382.439163 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -83.310 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -107.026 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1279.832394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.832394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.576460 (E_RNA) where: Base-Base interactions energy: -887.590 where: short stacking energy: -376.806 Base-Backbone interact. energy: -3.660 local terms energy: -390.325988 where: bonds (distance) C4'-P energy: -75.414 bonds (distance) P-C4' energy: -70.676 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -103.546 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1301.126843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.867342 (E_RNA) where: Base-Base interactions energy: -921.178 where: short stacking energy: -357.433 Base-Backbone interact. energy: -2.317 local terms energy: -379.372412 where: bonds (distance) C4'-P energy: -82.388 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -107.708 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1223.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.155337 (E_RNA) where: Base-Base interactions energy: -874.467 where: short stacking energy: -364.141 Base-Backbone interact. energy: -2.178 local terms energy: -351.510344 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -101.965 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1148.224252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.224252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.032313 (E_RNA) where: Base-Base interactions energy: -822.222 where: short stacking energy: -346.568 Base-Backbone interact. energy: 6.216 local terms energy: -335.026422 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -76.615 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: 2.808 (S_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: 144 Temperature: 1.200000 Total energy: -1122.512561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.512561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.889103 (E_RNA) where: Base-Base interactions energy: -796.462 where: short stacking energy: -314.783 Base-Backbone interact. energy: -1.704 local terms energy: -326.722530 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -90.692 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1027.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.771187 (E_RNA) where: Base-Base interactions energy: -723.747 where: short stacking energy: -280.665 Base-Backbone interact. energy: -0.848 local terms energy: -304.175310 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -73.293 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -958.149784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.149784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.320894 (E_RNA) where: Base-Base interactions energy: -665.377 where: short stacking energy: -256.719 Base-Backbone interact. energy: 1.039 local terms energy: -294.982071 where: bonds (distance) C4'-P energy: -70.634 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -69.563 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -54.879 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -938.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.821153 (E_RNA) where: Base-Base interactions energy: -671.525 where: short stacking energy: -287.501 Base-Backbone interact. energy: -0.826 local terms energy: -268.470601 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -67.125 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1424.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.868885 (E_RNA) where: Base-Base interactions energy: -1009.988 where: short stacking energy: -425.106 Base-Backbone interact. energy: 0.074 local terms energy: -416.954859 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -79.401 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -60.162 tors. eta vs tors. theta energy: -116.327 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1344.619299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.619299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.493244 (E_RNA) where: Base-Base interactions energy: -954.837 where: short stacking energy: -413.670 Base-Backbone interact. energy: -1.397 local terms energy: -391.259500 where: bonds (distance) C4'-P energy: -78.877 bonds (distance) P-C4' energy: -69.536 flat angles C4'-P-C4' energy: -82.068 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -110.214 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1272.520946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.520946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.114473 (E_RNA) where: Base-Base interactions energy: -904.962 where: short stacking energy: -387.679 Base-Backbone interact. energy: -1.967 local terms energy: -367.184923 where: bonds (distance) C4'-P energy: -77.202 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -92.294 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1271.758313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.054318 (E_RNA) where: Base-Base interactions energy: -922.533 where: short stacking energy: -370.250 Base-Backbone interact. energy: -2.688 local terms energy: -347.833390 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1222.284897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.284897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.081673 (E_RNA) where: Base-Base interactions energy: -848.959 where: short stacking energy: -370.739 Base-Backbone interact. energy: -1.067 local terms energy: -374.055779 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -70.776 flat angles C4'-P-C4' energy: -77.690 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -103.388 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1168.669775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.669775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.627205 (E_RNA) where: Base-Base interactions energy: -827.168 where: short stacking energy: -342.461 Base-Backbone interact. energy: 0.160 local terms energy: -344.618831 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -82.966 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1113.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.036636 (E_RNA) where: Base-Base interactions energy: -773.483 where: short stacking energy: -330.074 Base-Backbone interact. energy: 0.469 local terms energy: -342.022631 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -96.535 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1042.750529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.750529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.986840 (E_RNA) where: Base-Base interactions energy: -739.726 where: short stacking energy: -281.364 Base-Backbone interact. energy: -0.919 local terms energy: -305.341776 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -75.499 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -70.571 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -898.544531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.239259 (E_RNA) where: Base-Base interactions energy: -609.509 where: short stacking energy: -242.836 Base-Backbone interact. energy: -0.766 local terms energy: -295.965054 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -68.218 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -964.752088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.752088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.332293 (E_RNA) where: Base-Base interactions energy: -694.420 where: short stacking energy: -261.681 Base-Backbone interact. energy: -3.137 local terms energy: -269.774835 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -57.974 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1396.772067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.772067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.219691 (E_RNA) where: Base-Base interactions energy: -996.592 where: short stacking energy: -418.935 Base-Backbone interact. energy: 1.231 local terms energy: -401.858678 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -85.689 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -62.855 tors. eta vs tors. theta energy: -108.105 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1334.574058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.574058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.450372 (E_RNA) where: Base-Base interactions energy: -927.916 where: short stacking energy: -390.156 Base-Backbone interact. energy: -1.314 local terms energy: -408.219650 where: bonds (distance) C4'-P energy: -79.879 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -53.483 tors. eta vs tors. theta energy: -111.288 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1306.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.876076 (E_RNA) where: Base-Base interactions energy: -919.633 where: short stacking energy: -381.724 Base-Backbone interact. energy: 0.472 local terms energy: -388.714357 where: bonds (distance) C4'-P energy: -68.149 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -100.393 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1275.540755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.540755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.773198 (E_RNA) where: Base-Base interactions energy: -900.974 where: short stacking energy: -363.840 Base-Backbone interact. energy: -2.359 local terms energy: -373.440743 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -96.036 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1193.076970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.076970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.469798 (E_RNA) where: Base-Base interactions energy: -844.464 where: short stacking energy: -348.630 Base-Backbone interact. energy: -3.019 local terms energy: -346.986648 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -104.519 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1130.113364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.547534 (E_RNA) where: Base-Base interactions energy: -808.510 where: short stacking energy: -320.543 Base-Backbone interact. energy: 0.036 local terms energy: -326.073683 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -80.941 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: 4.434 (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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1029.353118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.353118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.608777 (E_RNA) where: Base-Base interactions energy: -702.963 where: short stacking energy: -306.368 Base-Backbone interact. energy: -0.790 local terms energy: -329.855443 where: bonds (distance) C4'-P energy: -66.981 bonds (distance) P-C4' energy: -71.227 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1084.336675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.336675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.677615 (E_RNA) where: Base-Base interactions energy: -781.166 where: short stacking energy: -321.644 Base-Backbone interact. energy: -1.236 local terms energy: -304.275056 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -80.193 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: 146 Temperature: 1.300000 Total energy: -1007.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.880012 (E_RNA) where: Base-Base interactions energy: -703.205 where: short stacking energy: -282.976 Base-Backbone interact. energy: -1.161 local terms energy: -305.513375 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -900.118891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.118891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.548094 (E_RNA) where: Base-Base interactions energy: -628.811 where: short stacking energy: -247.999 Base-Backbone interact. energy: 2.671 local terms energy: -280.407305 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1404.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.175249 (E_RNA) where: Base-Base interactions energy: -995.565 where: short stacking energy: -419.696 Base-Backbone interact. energy: -2.054 local terms energy: -408.555912 where: bonds (distance) C4'-P energy: -69.512 bonds (distance) P-C4' energy: -74.803 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -116.101 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1352.291589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.291589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.288325 (E_RNA) where: Base-Base interactions energy: -963.875 where: short stacking energy: -404.110 Base-Backbone interact. energy: -0.247 local terms energy: -391.165385 where: bonds (distance) C4'-P energy: -69.209 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -104.873 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1280.036093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.036093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.800216 (E_RNA) where: Base-Base interactions energy: -911.966 where: short stacking energy: -359.572 Base-Backbone interact. energy: -1.100 local terms energy: -368.734399 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -81.188 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -93.981 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1253.453214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.453214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.870433 (E_RNA) where: Base-Base interactions energy: -891.245 where: short stacking energy: -365.499 Base-Backbone interact. energy: 0.197 local terms energy: -364.822530 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -81.905 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -93.826 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1218.011976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.011976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.891737 (E_RNA) where: Base-Base interactions energy: -854.736 where: short stacking energy: -379.574 Base-Backbone interact. energy: -1.366 local terms energy: -364.789748 where: bonds (distance) C4'-P energy: -63.215 bonds (distance) P-C4' energy: -69.484 flat angles C4'-P-C4' energy: -76.027 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -108.845 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1168.287903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.287903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.760669 (E_RNA) where: Base-Base interactions energy: -820.882 where: short stacking energy: -330.855 Base-Backbone interact. energy: -1.048 local terms energy: -350.830810 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -72.318 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -93.406 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1021.891836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.891836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.765025 (E_RNA) where: Base-Base interactions energy: -719.749 where: short stacking energy: -283.623 Base-Backbone interact. energy: -0.422 local terms energy: -306.593788 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1074.839971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.839971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.134431 (E_RNA) where: Base-Base interactions energy: -749.829 where: short stacking energy: -301.124 Base-Backbone interact. energy: 0.923 local terms energy: -327.228770 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -75.428 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1009.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.446326 (E_RNA) where: Base-Base interactions energy: -695.281 where: short stacking energy: -277.204 Base-Backbone interact. energy: -0.955 local terms energy: -316.210482 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 2.509 (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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -913.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.653141 (E_RNA) where: Base-Base interactions energy: -628.001 where: short stacking energy: -255.520 Base-Backbone interact. energy: -1.664 local terms energy: -286.988122 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -63.713 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -45.333 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1404.917261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.917261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.473843 (E_RNA) where: Base-Base interactions energy: -991.900 where: short stacking energy: -423.440 Base-Backbone interact. energy: -3.842 local terms energy: -410.731245 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -80.318 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -113.802 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1359.494461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.494461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.103952 (E_RNA) where: Base-Base interactions energy: -980.564 where: short stacking energy: -401.176 Base-Backbone interact. energy: -1.597 local terms energy: -379.943086 where: bonds (distance) C4'-P energy: -75.964 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -106.111 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1261.798125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.798125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.554034 (E_RNA) where: Base-Base interactions energy: -896.684 where: short stacking energy: -368.323 Base-Backbone interact. energy: -2.022 local terms energy: -364.848271 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -79.134 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1268.571996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.571996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.482337 (E_RNA) where: Base-Base interactions energy: -913.467 where: short stacking energy: -366.830 Base-Backbone interact. energy: -2.672 local terms energy: -354.343973 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -73.240 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -95.419 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1196.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.811265 (E_RNA) where: Base-Base interactions energy: -849.455 where: short stacking energy: -349.308 Base-Backbone interact. energy: -0.725 local terms energy: -349.631635 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -95.902 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1140.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.440413 (E_RNA) where: Base-Base interactions energy: -815.757 where: short stacking energy: -334.440 Base-Backbone interact. energy: -1.473 local terms energy: -326.210459 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -85.508 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1092.955282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.955282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.353290 (E_RNA) where: Base-Base interactions energy: -785.823 where: short stacking energy: -325.995 Base-Backbone interact. energy: -1.264 local terms energy: -309.266207 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -74.231 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -88.450 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1016.239997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.239997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.785747 (E_RNA) where: Base-Base interactions energy: -715.559 where: short stacking energy: -308.942 Base-Backbone interact. energy: -0.497 local terms energy: -301.729879 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -69.692 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -982.683918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.683918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.475482 (E_RNA) where: Base-Base interactions energy: -688.180 where: short stacking energy: -274.339 Base-Backbone interact. energy: -1.747 local terms energy: -294.547833 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1004.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.661056 (E_RNA) where: Base-Base interactions energy: -724.515 where: short stacking energy: -288.753 Base-Backbone interact. energy: 3.509 local terms energy: -286.655138 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 3.436 (S_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: 149 Temperature: 0.900000 Total energy: -1383.891823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.891823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.507604 (E_RNA) where: Base-Base interactions energy: -996.144 where: short stacking energy: -408.446 Base-Backbone interact. energy: 0.678 local terms energy: -389.041618 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -108.228 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1361.790050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.790050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.249723 (E_RNA) where: Base-Base interactions energy: -988.414 where: short stacking energy: -410.855 Base-Backbone interact. energy: -0.914 local terms energy: -375.921383 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -83.253 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -111.501 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1283.386729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.386729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.752825 (E_RNA) where: Base-Base interactions energy: -892.444 where: short stacking energy: -384.282 Base-Backbone interact. energy: -0.432 local terms energy: -392.876785 where: bonds (distance) C4'-P energy: -82.694 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -63.394 tors. eta vs tors. theta energy: -104.277 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1277.128653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.128653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.461467 (E_RNA) where: Base-Base interactions energy: -887.580 where: short stacking energy: -357.463 Base-Backbone interact. energy: -4.056 local terms energy: -386.824537 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -105.535 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: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1215.486137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.486137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.833968 (E_RNA) where: Base-Base interactions energy: -864.037 where: short stacking energy: -356.737 Base-Backbone interact. energy: -1.922 local terms energy: -352.874736 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -82.227 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -97.114 Dist. restrs. and SS energy: 3.348 (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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1160.092372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.092372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.873108 (E_RNA) where: Base-Base interactions energy: -836.805 where: short stacking energy: -345.361 Base-Backbone interact. energy: -0.079 local terms energy: -325.988875 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -90.110 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1138.628099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.628099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.680481 (E_RNA) where: Base-Base interactions energy: -793.559 where: short stacking energy: -319.547 Base-Backbone interact. energy: 0.148 local terms energy: -348.269329 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -68.973 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -87.380 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1021.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.581012 (E_RNA) where: Base-Base interactions energy: -728.315 where: short stacking energy: -282.008 Base-Backbone interact. energy: -1.086 local terms energy: -293.179873 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -992.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.281931 (E_RNA) where: Base-Base interactions energy: -712.692 where: short stacking energy: -287.912 Base-Backbone interact. energy: 0.678 local terms energy: -281.268263 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -63.564 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -54.733 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -989.797863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.797863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.213839 (E_RNA) where: Base-Base interactions energy: -701.695 where: short stacking energy: -276.368 Base-Backbone interact. energy: -2.734 local terms energy: -287.784351 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1398.993324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.993324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.096167 (E_RNA) where: Base-Base interactions energy: -987.158 where: short stacking energy: -409.981 Base-Backbone interact. energy: -1.698 local terms energy: -411.240078 where: bonds (distance) C4'-P energy: -77.176 bonds (distance) P-C4' energy: -83.514 flat angles C4'-P-C4' energy: -84.238 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -108.456 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1350.556092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.556092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.765138 (E_RNA) where: Base-Base interactions energy: -974.983 where: short stacking energy: -405.050 Base-Backbone interact. energy: -1.043 local terms energy: -377.739097 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -82.489 flat angles P-C4'-P energy: -47.880 tors. eta vs tors. theta energy: -107.171 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1262.143385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.143385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.146736 (E_RNA) where: Base-Base interactions energy: -882.737 where: short stacking energy: -357.703 Base-Backbone interact. energy: -0.504 local terms energy: -379.906350 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -100.212 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: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1279.602876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.602876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.679645 (E_RNA) where: Base-Base interactions energy: -895.271 where: short stacking energy: -373.325 Base-Backbone interact. energy: -2.174 local terms energy: -383.234664 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -77.665 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -109.662 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1183.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.169545 (E_RNA) where: Base-Base interactions energy: -830.394 where: short stacking energy: -330.748 Base-Backbone interact. energy: -2.290 local terms energy: -354.485885 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -94.077 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1127.442345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.582374 (E_RNA) where: Base-Base interactions energy: -817.054 where: short stacking energy: -337.187 Base-Backbone interact. energy: -1.295 local terms energy: -312.233327 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -86.086 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1112.531150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.053583 (E_RNA) where: Base-Base interactions energy: -782.879 where: short stacking energy: -310.561 Base-Backbone interact. energy: 1.087 local terms energy: -334.261726 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -66.843 flat angles C4'-P-C4' energy: -79.414 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -82.461 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1017.937091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.937091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.738878 (E_RNA) where: Base-Base interactions energy: -712.323 where: short stacking energy: -291.936 Base-Backbone interact. energy: -0.581 local terms energy: -306.834646 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.895 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -986.772528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.772528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.542602 (E_RNA) where: Base-Base interactions energy: -690.063 where: short stacking energy: -277.054 Base-Backbone interact. energy: 5.338 local terms energy: -303.818065 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -65.602 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -969.659781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.659781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.463267 (E_RNA) where: Base-Base interactions energy: -668.508 where: short stacking energy: -264.375 Base-Backbone interact. energy: -2.447 local terms energy: -302.508515 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -58.505 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 3.803 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1380.593134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.593134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.863525 (E_RNA) where: Base-Base interactions energy: -980.055 where: short stacking energy: -402.989 Base-Backbone interact. energy: -3.189 local terms energy: -398.618733 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -75.080 flat angles C4'-P-C4' energy: -90.798 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -104.926 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1357.685953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.685953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.428035 (E_RNA) where: Base-Base interactions energy: -987.311 where: short stacking energy: -405.100 Base-Backbone interact. energy: -2.060 local terms energy: -371.056837 where: bonds (distance) C4'-P energy: -70.291 bonds (distance) P-C4' energy: -71.242 flat angles C4'-P-C4' energy: -81.867 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -102.529 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1290.166707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.166707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.505849 (E_RNA) where: Base-Base interactions energy: -883.230 where: short stacking energy: -371.171 Base-Backbone interact. energy: -2.206 local terms energy: -406.069009 where: bonds (distance) C4'-P energy: -81.008 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -89.863 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -101.572 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1291.265348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.265348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.067490 (E_RNA) where: Base-Base interactions energy: -893.846 where: short stacking energy: -384.083 Base-Backbone interact. energy: -1.888 local terms energy: -397.333158 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -86.063 flat angles P-C4'-P energy: -57.136 tors. eta vs tors. theta energy: -111.934 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1201.422999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.545625 (E_RNA) where: Base-Base interactions energy: -833.998 where: short stacking energy: -340.480 Base-Backbone interact. energy: -0.208 local terms energy: -369.339545 where: bonds (distance) C4'-P energy: -71.974 bonds (distance) P-C4' energy: -79.269 flat angles C4'-P-C4' energy: -84.474 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1159.847550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.847550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.003816 (E_RNA) where: Base-Base interactions energy: -821.969 where: short stacking energy: -350.171 Base-Backbone interact. energy: -0.864 local terms energy: -338.170698 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -53.489 tors. eta vs tors. theta energy: -98.068 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1115.842292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.842292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.650868 (E_RNA) where: Base-Base interactions energy: -792.649 where: short stacking energy: -330.317 Base-Backbone interact. energy: 0.402 local terms energy: -326.403802 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1026.564046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.564046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.110843 (E_RNA) where: Base-Base interactions energy: -733.048 where: short stacking energy: -294.074 Base-Backbone interact. energy: -1.954 local terms energy: -293.108370 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -67.556 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -983.953650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.953650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.520528 (E_RNA) where: Base-Base interactions energy: -701.580 where: short stacking energy: -283.240 Base-Backbone interact. energy: -1.216 local terms energy: -282.724543 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -64.381 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -943.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.888949 (E_RNA) where: Base-Base interactions energy: -666.116 where: short stacking energy: -284.014 Base-Backbone interact. energy: -2.059 local terms energy: -277.713836 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -61.281 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1400.088422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.088422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.171685 (E_RNA) where: Base-Base interactions energy: -985.874 where: short stacking energy: -409.622 Base-Backbone interact. energy: -2.098 local terms energy: -413.199267 where: bonds (distance) C4'-P energy: -83.275 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -109.998 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1333.895309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.895309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.569758 (E_RNA) where: Base-Base interactions energy: -941.067 where: short stacking energy: -385.710 Base-Backbone interact. energy: -0.337 local terms energy: -395.165545 where: bonds (distance) C4'-P energy: -71.747 bonds (distance) P-C4' energy: -82.260 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -111.604 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1322.487235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.487235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.723373 (E_RNA) where: Base-Base interactions energy: -937.683 where: short stacking energy: -384.725 Base-Backbone interact. energy: -1.452 local terms energy: -384.587609 where: bonds (distance) C4'-P energy: -69.418 bonds (distance) P-C4' energy: -71.300 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -113.439 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1237.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.350116 (E_RNA) where: Base-Base interactions energy: -874.698 where: short stacking energy: -357.585 Base-Backbone interact. energy: -1.085 local terms energy: -363.567707 where: bonds (distance) C4'-P energy: -73.386 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -75.489 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -101.284 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1153.570553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.126664 (E_RNA) where: Base-Base interactions energy: -811.750 where: short stacking energy: -333.846 Base-Backbone interact. energy: -0.656 local terms energy: -342.721285 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -88.035 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1166.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.573573 (E_RNA) where: Base-Base interactions energy: -819.295 where: short stacking energy: -344.352 Base-Backbone interact. energy: -2.646 local terms energy: -348.632759 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: 3.719 (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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1070.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.196188 (E_RNA) where: Base-Base interactions energy: -752.879 where: short stacking energy: -308.898 Base-Backbone interact. energy: 0.278 local terms energy: -322.596014 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1060.349686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.349686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.199382 (E_RNA) where: Base-Base interactions energy: -727.832 where: short stacking energy: -305.198 Base-Backbone interact. energy: -1.019 local terms energy: -334.348481 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -71.062 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: 2.850 (S_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: 152 Temperature: 1.300000 Total energy: -1011.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.322441 (E_RNA) where: Base-Base interactions energy: -731.464 where: short stacking energy: -292.058 Base-Backbone interact. energy: 2.831 local terms energy: -284.689970 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -49.760 tors. eta vs tors. theta energy: -68.419 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -962.225949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.225949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.741502 (E_RNA) where: Base-Base interactions energy: -686.512 where: short stacking energy: -281.241 Base-Backbone interact. energy: 0.299 local terms energy: -278.528732 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -58.714 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1411.469053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.469053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.517172 (E_RNA) where: Base-Base interactions energy: -1009.442 where: short stacking energy: -430.952 Base-Backbone interact. energy: -0.542 local terms energy: -402.532814 where: bonds (distance) C4'-P energy: -73.346 bonds (distance) P-C4' energy: -66.976 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -116.969 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1353.251041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.251041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.220618 (E_RNA) where: Base-Base interactions energy: -958.640 where: short stacking energy: -421.220 Base-Backbone interact. energy: -1.316 local terms energy: -394.265100 where: bonds (distance) C4'-P energy: -71.990 bonds (distance) P-C4' energy: -74.325 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1334.793049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.793049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.361479 (E_RNA) where: Base-Base interactions energy: -937.455 where: short stacking energy: -410.897 Base-Backbone interact. energy: -1.989 local terms energy: -397.917325 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -70.190 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -112.810 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1236.843276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.843276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.097023 (E_RNA) where: Base-Base interactions energy: -866.763 where: short stacking energy: -362.364 Base-Backbone interact. energy: -1.481 local terms energy: -370.853618 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -81.574 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -95.609 Dist. restrs. and SS energy: 2.254 (S_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: 153 Temperature: 1.100000 Total energy: -1172.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.824494 (E_RNA) where: Base-Base interactions energy: -831.974 where: short stacking energy: -353.025 Base-Backbone interact. energy: -0.807 local terms energy: -342.042910 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -70.026 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -91.430 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1180.964421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.964421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.325736 (E_RNA) where: Base-Base interactions energy: -836.893 where: short stacking energy: -351.259 Base-Backbone interact. energy: -0.058 local terms energy: -347.374934 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -76.441 flat angles P-C4'-P energy: -54.313 tors. eta vs tors. theta energy: -90.807 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1084.376817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.376817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.534853 (E_RNA) where: Base-Base interactions energy: -778.902 where: short stacking energy: -316.693 Base-Backbone interact. energy: 0.169 local terms energy: -308.801800 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -74.442 Dist. restrs. and SS energy: 3.158 (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: 153 Temperature: 1.250000 Total energy: -1082.698541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.698541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.622266 (E_RNA) where: Base-Base interactions energy: -763.914 where: short stacking energy: -326.924 Base-Backbone interact. energy: -0.682 local terms energy: -321.026128 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -77.060 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -95.097 Dist. restrs. and SS energy: 2.924 (S_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: 153 Temperature: 1.300000 Total energy: -1015.510811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.510811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.349098 (E_RNA) where: Base-Base interactions energy: -725.524 where: short stacking energy: -287.511 Base-Backbone interact. energy: -0.405 local terms energy: -291.420386 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -65.472 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -910.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.734846 (E_RNA) where: Base-Base interactions energy: -636.427 where: short stacking energy: -257.151 Base-Backbone interact. energy: -1.522 local terms energy: -277.785547 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 5.016 (S_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: 154 Temperature: 0.900000 Total energy: -1409.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.882011 (E_RNA) where: Base-Base interactions energy: -1018.450 where: short stacking energy: -414.539 Base-Backbone interact. energy: 1.754 local terms energy: -393.186963 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -110.712 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1327.962491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.962491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.805279 (E_RNA) where: Base-Base interactions energy: -926.511 where: short stacking energy: -387.326 Base-Backbone interact. energy: -1.347 local terms energy: -401.947534 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -84.737 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -108.933 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1322.237741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.237741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.807897 (E_RNA) where: Base-Base interactions energy: -942.144 where: short stacking energy: -397.901 Base-Backbone interact. energy: 0.493 local terms energy: -383.157168 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -53.718 tors. eta vs tors. theta energy: -116.502 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1240.865847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.524400 (E_RNA) where: Base-Base interactions energy: -881.784 where: short stacking energy: -371.006 Base-Backbone interact. energy: -2.160 local terms energy: -358.580422 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -72.357 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -98.484 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1167.162391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.162391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.884690 (E_RNA) where: Base-Base interactions energy: -812.072 where: short stacking energy: -332.820 Base-Backbone interact. energy: -1.369 local terms energy: -355.443646 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -78.173 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -88.234 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1215.979637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.979637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.947161 (E_RNA) where: Base-Base interactions energy: -858.989 where: short stacking energy: -373.388 Base-Backbone interact. energy: -1.289 local terms energy: -358.668784 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -55.165 tors. eta vs tors. theta energy: -103.328 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1128.375326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.375326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.903113 (E_RNA) where: Base-Base interactions energy: -801.964 where: short stacking energy: -326.501 Base-Backbone interact. energy: -0.538 local terms energy: -328.401086 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -66.809 flat angles C4'-P-C4' energy: -71.122 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -82.548 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: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1054.869425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.869425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.565374 (E_RNA) where: Base-Base interactions energy: -747.677 where: short stacking energy: -299.053 Base-Backbone interact. energy: -1.125 local terms energy: -307.763657 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -80.136 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -971.290652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.290652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.309206 (E_RNA) where: Base-Base interactions energy: -693.059 where: short stacking energy: -264.670 Base-Backbone interact. energy: 0.631 local terms energy: -280.881702 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -924.276354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.276354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.964097 (E_RNA) where: Base-Base interactions energy: -679.136 where: short stacking energy: -264.646 Base-Backbone interact. energy: 0.638 local terms energy: -247.465571 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -52.340 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1400.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.869808 (E_RNA) where: Base-Base interactions energy: -993.294 where: short stacking energy: -409.496 Base-Backbone interact. energy: -3.755 local terms energy: -405.820724 where: bonds (distance) C4'-P energy: -73.387 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -91.010 flat angles P-C4'-P energy: -65.118 tors. eta vs tors. theta energy: -106.362 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1347.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.388071 (E_RNA) where: Base-Base interactions energy: -943.263 where: short stacking energy: -390.327 Base-Backbone interact. energy: 1.104 local terms energy: -407.228919 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -85.496 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -112.510 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1330.001305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.001305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.468035 (E_RNA) where: Base-Base interactions energy: -947.502 where: short stacking energy: -399.971 Base-Backbone interact. energy: -0.300 local terms energy: -384.665294 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -110.176 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1242.019504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.019504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.627916 (E_RNA) where: Base-Base interactions energy: -881.434 where: short stacking energy: -354.305 Base-Backbone interact. energy: -1.214 local terms energy: -359.979948 where: bonds (distance) C4'-P energy: -57.128 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -96.866 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1185.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.188088 (E_RNA) where: Base-Base interactions energy: -835.773 where: short stacking energy: -331.582 Base-Backbone interact. energy: -0.778 local terms energy: -350.636671 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -83.148 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -94.489 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1187.287965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.287965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.066098 (E_RNA) where: Base-Base interactions energy: -845.188 where: short stacking energy: -350.808 Base-Backbone interact. energy: -0.881 local terms energy: -343.996993 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -78.691 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -89.834 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1112.801765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.801765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.962527 (E_RNA) where: Base-Base interactions energy: -769.589 where: short stacking energy: -313.594 Base-Backbone interact. energy: -2.307 local terms energy: -344.066959 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -75.160 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -80.342 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: 155 Temperature: 1.250000 Total energy: -1066.457502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.457502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.206770 (E_RNA) where: Base-Base interactions energy: -738.679 where: short stacking energy: -300.113 Base-Backbone interact. energy: -1.471 local terms energy: -328.057006 where: bonds (distance) C4'-P energy: -66.074 bonds (distance) P-C4' energy: -72.409 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1022.197288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.197288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.508930 (E_RNA) where: Base-Base interactions energy: -725.847 where: short stacking energy: -300.989 Base-Backbone interact. energy: 2.705 local terms energy: -300.366769 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -67.482 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -974.220459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.220459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.105659 (E_RNA) where: Base-Base interactions energy: -689.024 where: short stacking energy: -268.389 Base-Backbone interact. energy: 3.888 local terms energy: -291.969723 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -68.997 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1399.831618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.831618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.393626 (E_RNA) where: Base-Base interactions energy: -1007.567 where: short stacking energy: -413.671 Base-Backbone interact. energy: 3.714 local terms energy: -397.540816 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -82.891 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -113.339 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1351.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.132495 (E_RNA) where: Base-Base interactions energy: -950.287 where: short stacking energy: -397.950 Base-Backbone interact. energy: -1.248 local terms energy: -401.596730 where: bonds (distance) C4'-P energy: -69.849 bonds (distance) P-C4' energy: -75.131 flat angles C4'-P-C4' energy: -87.985 flat angles P-C4'-P energy: -58.766 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1343.211187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.211187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.363470 (E_RNA) where: Base-Base interactions energy: -955.855 where: short stacking energy: -384.188 Base-Backbone interact. energy: -2.997 local terms energy: -386.511011 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -70.350 flat angles C4'-P-C4' energy: -88.438 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -110.159 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1242.607669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.607669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.967905 (E_RNA) where: Base-Base interactions energy: -876.571 where: short stacking energy: -362.655 Base-Backbone interact. energy: 1.259 local terms energy: -368.655796 where: bonds (distance) C4'-P energy: -74.997 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -83.433 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -87.046 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1183.283152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.283152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.399756 (E_RNA) where: Base-Base interactions energy: -842.927 where: short stacking energy: -318.966 Base-Backbone interact. energy: -1.337 local terms energy: -340.135978 where: bonds (distance) C4'-P energy: -74.045 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -97.795 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1157.788975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.788975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.735187 (E_RNA) where: Base-Base interactions energy: -795.368 where: short stacking energy: -323.415 Base-Backbone interact. energy: -2.597 local terms energy: -362.770328 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -76.942 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -57.183 tors. eta vs tors. theta energy: -80.320 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1171.177787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.177787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.222333 (E_RNA) where: Base-Base interactions energy: -829.225 where: short stacking energy: -337.071 Base-Backbone interact. energy: 1.260 local terms energy: -346.256890 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -70.025 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -88.840 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1061.260173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.260173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.032091 (E_RNA) where: Base-Base interactions energy: -758.737 where: short stacking energy: -318.343 Base-Backbone interact. energy: -1.444 local terms energy: -303.850384 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -72.652 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 2.772 (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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -980.525101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.525101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.514400 (E_RNA) where: Base-Base interactions energy: -701.020 where: short stacking energy: -285.942 Base-Backbone interact. energy: 1.890 local terms energy: -284.383940 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -74.079 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -942.851274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.851274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.889698 (E_RNA) where: Base-Base interactions energy: -659.677 where: short stacking energy: -261.831 Base-Backbone interact. energy: -2.147 local terms energy: -283.066246 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -58.094 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1422.758817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.758817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.504574 (E_RNA) where: Base-Base interactions energy: -997.544 where: short stacking energy: -408.783 Base-Backbone interact. energy: -4.440 local terms energy: -421.520881 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -62.523 tors. eta vs tors. theta energy: -113.390 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1340.605654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.605654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.930705 (E_RNA) where: Base-Base interactions energy: -959.880 where: short stacking energy: -397.739 Base-Backbone interact. energy: 0.200 local terms energy: -383.250727 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -68.280 flat angles C4'-P-C4' energy: -83.886 flat angles P-C4'-P energy: -60.293 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 2.325 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1310.788085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.788085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.854702 (E_RNA) where: Base-Base interactions energy: -917.564 where: short stacking energy: -397.621 Base-Backbone interact. energy: -0.008 local terms energy: -395.282680 where: bonds (distance) C4'-P energy: -73.331 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -108.950 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1233.861877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.861877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.907828 (E_RNA) where: Base-Base interactions energy: -870.263 where: short stacking energy: -342.854 Base-Backbone interact. energy: -2.081 local terms energy: -363.563721 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -94.830 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1204.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.574130 (E_RNA) where: Base-Base interactions energy: -844.427 where: short stacking energy: -355.772 Base-Backbone interact. energy: -1.137 local terms energy: -361.009926 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -67.416 flat angles C4'-P-C4' energy: -80.727 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -93.187 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1173.214431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.214431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.212534 (E_RNA) where: Base-Base interactions energy: -832.668 where: short stacking energy: -340.459 Base-Backbone interact. energy: -1.497 local terms energy: -342.047767 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1123.808561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.808561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.606247 (E_RNA) where: Base-Base interactions energy: -813.313 where: short stacking energy: -339.176 Base-Backbone interact. energy: -1.229 local terms energy: -312.063403 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -68.060 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1052.133453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.133453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.477810 (E_RNA) where: Base-Base interactions energy: -753.224 where: short stacking energy: -306.233 Base-Backbone interact. energy: 0.113 local terms energy: -300.366924 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -86.316 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1023.488182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.488182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.227231 (E_RNA) where: Base-Base interactions energy: -715.838 where: short stacking energy: -303.601 Base-Backbone interact. energy: 0.632 local terms energy: -311.020797 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -925.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.027731 (E_RNA) where: Base-Base interactions energy: -668.185 where: short stacking energy: -261.125 Base-Backbone interact. energy: 1.306 local terms energy: -260.148392 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -53.672 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1423.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.915225 (E_RNA) where: Base-Base interactions energy: -1020.083 where: short stacking energy: -416.740 Base-Backbone interact. energy: -2.055 local terms energy: -402.777642 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -110.360 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1351.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.427051 (E_RNA) where: Base-Base interactions energy: -945.575 where: short stacking energy: -401.205 Base-Backbone interact. energy: 0.753 local terms energy: -408.605234 where: bonds (distance) C4'-P energy: -80.311 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -77.279 flat angles P-C4'-P energy: -65.453 tors. eta vs tors. theta energy: -113.546 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1314.700068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.700068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.944227 (E_RNA) where: Base-Base interactions energy: -938.880 where: short stacking energy: -384.374 Base-Backbone interact. energy: 0.331 local terms energy: -377.395109 where: bonds (distance) C4'-P energy: -66.286 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -79.241 flat angles P-C4'-P energy: -56.645 tors. eta vs tors. theta energy: -104.739 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1242.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.032377 (E_RNA) where: Base-Base interactions energy: -883.258 where: short stacking energy: -364.245 Base-Backbone interact. energy: -1.739 local terms energy: -359.035415 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -78.877 flat angles P-C4'-P energy: -48.683 tors. eta vs tors. theta energy: -94.927 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1195.217373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.217373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.141038 (E_RNA) where: Base-Base interactions energy: -831.622 where: short stacking energy: -359.498 Base-Backbone interact. energy: -1.024 local terms energy: -364.495029 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -77.688 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1173.624737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.624737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.924265 (E_RNA) where: Base-Base interactions energy: -824.790 where: short stacking energy: -340.938 Base-Backbone interact. energy: -1.697 local terms energy: -349.437538 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -97.023 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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1151.293823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.293823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.803973 (E_RNA) where: Base-Base interactions energy: -814.872 where: short stacking energy: -331.879 Base-Backbone interact. energy: -1.163 local terms energy: -337.768677 where: bonds (distance) C4'-P energy: -64.510 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -73.415 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -80.382 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1043.946161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.946161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.520947 (E_RNA) where: Base-Base interactions energy: -724.269 where: short stacking energy: -294.963 Base-Backbone interact. energy: 1.324 local terms energy: -324.576002 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -71.658 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -86.607 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -992.943686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.943686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.079804 (E_RNA) where: Base-Base interactions energy: -706.483 where: short stacking energy: -274.863 Base-Backbone interact. energy: -1.908 local terms energy: -285.687989 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -69.541 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -968.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.772369 (E_RNA) where: Base-Base interactions energy: -694.519 where: short stacking energy: -283.239 Base-Backbone interact. energy: -0.947 local terms energy: -275.306943 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -63.852 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1419.421564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.421564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.012023 (E_RNA) where: Base-Base interactions energy: -1013.402 where: short stacking energy: -408.986 Base-Backbone interact. energy: -1.839 local terms energy: -405.770690 where: bonds (distance) C4'-P energy: -81.838 bonds (distance) P-C4' energy: -81.006 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -103.962 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1361.807695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.365878 (E_RNA) where: Base-Base interactions energy: -973.286 where: short stacking energy: -403.615 Base-Backbone interact. energy: -1.388 local terms energy: -389.691363 where: bonds (distance) C4'-P energy: -73.216 bonds (distance) P-C4' energy: -72.273 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -109.304 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1287.120166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.120166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.640562 (E_RNA) where: Base-Base interactions energy: -900.582 where: short stacking energy: -385.235 Base-Backbone interact. energy: -3.016 local terms energy: -385.042552 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -100.939 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1240.711590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.711590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.081684 (E_RNA) where: Base-Base interactions energy: -869.881 where: short stacking energy: -349.809 Base-Backbone interact. energy: -0.975 local terms energy: -372.226236 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -91.556 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: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1241.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.170430 (E_RNA) where: Base-Base interactions energy: -889.573 where: short stacking energy: -360.108 Base-Backbone interact. energy: -0.855 local terms energy: -352.742960 where: bonds (distance) C4'-P energy: -68.771 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -102.202 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1159.322625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.322625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.796452 (E_RNA) where: Base-Base interactions energy: -840.958 where: short stacking energy: -350.357 Base-Backbone interact. energy: -1.715 local terms energy: -321.123376 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -93.139 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1139.242113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.242113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.359343 (E_RNA) where: Base-Base interactions energy: -810.792 where: short stacking energy: -337.506 Base-Backbone interact. energy: -1.031 local terms energy: -330.536140 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -71.674 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -89.761 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1039.840713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.840713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.068277 (E_RNA) where: Base-Base interactions energy: -726.178 where: short stacking energy: -309.006 Base-Backbone interact. energy: -0.258 local terms energy: -315.631573 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -77.467 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1031.151647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.151647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.693048 (E_RNA) where: Base-Base interactions energy: -726.279 where: short stacking energy: -306.249 Base-Backbone interact. energy: -1.345 local terms energy: -305.068995 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -73.671 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -968.814480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.814480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.336786 (E_RNA) where: Base-Base interactions energy: -670.090 where: short stacking energy: -274.319 Base-Backbone interact. energy: 1.420 local terms energy: -304.667014 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -72.618 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1408.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.596185 (E_RNA) where: Base-Base interactions energy: -994.223 where: short stacking energy: -412.197 Base-Backbone interact. energy: -0.272 local terms energy: -415.101372 where: bonds (distance) C4'-P energy: -83.798 bonds (distance) P-C4' energy: -77.953 flat angles C4'-P-C4' energy: -89.105 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -111.328 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1356.528684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.528684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.863743 (E_RNA) where: Base-Base interactions energy: -959.616 where: short stacking energy: -390.674 Base-Backbone interact. energy: 0.926 local terms energy: -400.173246 where: bonds (distance) C4'-P energy: -72.798 bonds (distance) P-C4' energy: -81.918 flat angles C4'-P-C4' energy: -88.217 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -111.880 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1282.723759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.723759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.216572 (E_RNA) where: Base-Base interactions energy: -921.168 where: short stacking energy: -369.204 Base-Backbone interact. energy: -3.270 local terms energy: -359.777776 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -96.678 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1189.800209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.800209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.911061 (E_RNA) where: Base-Base interactions energy: -853.409 where: short stacking energy: -336.560 Base-Backbone interact. energy: -1.722 local terms energy: -337.779859 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -90.544 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: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1235.260360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.028702 (E_RNA) where: Base-Base interactions energy: -856.861 where: short stacking energy: -357.814 Base-Backbone interact. energy: 1.104 local terms energy: -381.271849 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -76.713 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -104.855 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1170.962339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.962339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.290538 (E_RNA) where: Base-Base interactions energy: -817.596 where: short stacking energy: -329.244 Base-Backbone interact. energy: -0.020 local terms energy: -357.673992 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -72.678 flat angles C4'-P-C4' energy: -89.045 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -90.554 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1130.298594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.298594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.149586 (E_RNA) where: Base-Base interactions energy: -807.180 where: short stacking energy: -310.653 Base-Backbone interact. energy: 0.259 local terms energy: -327.229215 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -73.031 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 3.851 (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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1052.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.618478 (E_RNA) where: Base-Base interactions energy: -739.271 where: short stacking energy: -305.053 Base-Backbone interact. energy: 1.612 local terms energy: -317.959472 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -74.043 flat angles P-C4'-P energy: -53.268 tors. eta vs tors. theta energy: -80.980 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -985.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.915646 (E_RNA) where: Base-Base interactions energy: -699.072 where: short stacking energy: -286.728 Base-Backbone interact. energy: -0.087 local terms energy: -289.756611 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -940.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.155597 (E_RNA) where: Base-Base interactions energy: -656.493 where: short stacking energy: -257.093 Base-Backbone interact. energy: -1.484 local terms energy: -286.179501 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -67.026 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 3.616 (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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1411.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.228424 (E_RNA) where: Base-Base interactions energy: -1008.246 where: short stacking energy: -417.145 Base-Backbone interact. energy: -2.064 local terms energy: -402.919094 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -85.355 flat angles P-C4'-P energy: -63.004 tors. eta vs tors. theta energy: -113.800 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1344.485052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.485052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.143746 (E_RNA) where: Base-Base interactions energy: -950.092 where: short stacking energy: -391.530 Base-Backbone interact. energy: -2.397 local terms energy: -394.655176 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -72.582 flat angles C4'-P-C4' energy: -85.848 flat angles P-C4'-P energy: -54.244 tors. eta vs tors. theta energy: -111.878 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1316.975507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.975507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.363321 (E_RNA) where: Base-Base interactions energy: -933.172 where: short stacking energy: -390.220 Base-Backbone interact. energy: -3.939 local terms energy: -381.251766 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -97.369 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1234.552147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.552147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.149697 (E_RNA) where: Base-Base interactions energy: -857.654 where: short stacking energy: -375.049 Base-Backbone interact. energy: 1.843 local terms energy: -380.338684 where: bonds (distance) C4'-P energy: -67.990 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -101.458 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1235.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.236255 (E_RNA) where: Base-Base interactions energy: -874.894 where: short stacking energy: -365.346 Base-Backbone interact. energy: -1.159 local terms energy: -360.183325 where: bonds (distance) C4'-P energy: -75.343 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -104.763 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1149.959933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.959933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.595000 (E_RNA) where: Base-Base interactions energy: -822.104 where: short stacking energy: -326.071 Base-Backbone interact. energy: 4.286 local terms energy: -334.777357 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1116.259725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.259725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.396852 (E_RNA) where: Base-Base interactions energy: -802.993 where: short stacking energy: -319.308 Base-Backbone interact. energy: 5.928 local terms energy: -322.331943 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -83.022 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1048.627759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.627759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.641447 (E_RNA) where: Base-Base interactions energy: -730.527 where: short stacking energy: -306.761 Base-Backbone interact. energy: 1.311 local terms energy: -323.425962 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 4.014 (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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1033.375740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.375740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.541273 (E_RNA) where: Base-Base interactions energy: -731.754 where: short stacking energy: -293.576 Base-Backbone interact. energy: 0.495 local terms energy: -303.281929 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -939.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.082913 (E_RNA) where: Base-Base interactions energy: -667.948 where: short stacking energy: -269.931 Base-Backbone interact. energy: 1.027 local terms energy: -277.161896 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -65.049 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -71.102 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1407.336673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.336673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.419346 (E_RNA) where: Base-Base interactions energy: -1006.614 where: short stacking energy: -403.081 Base-Backbone interact. energy: 2.186 local terms energy: -403.991537 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -110.443 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1345.287485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.287485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.513763 (E_RNA) where: Base-Base interactions energy: -952.802 where: short stacking energy: -381.456 Base-Backbone interact. energy: -2.815 local terms energy: -391.896498 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -74.569 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -56.160 tors. eta vs tors. theta energy: -104.702 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1312.021680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.021680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.506364 (E_RNA) where: Base-Base interactions energy: -911.842 where: short stacking energy: -390.839 Base-Backbone interact. energy: -2.573 local terms energy: -400.090840 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -85.151 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -107.523 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1225.553045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.553045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.964984 (E_RNA) where: Base-Base interactions energy: -853.903 where: short stacking energy: -378.265 Base-Backbone interact. energy: -0.620 local terms energy: -375.442051 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -65.760 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -101.915 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1192.737000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.737000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.541662 (E_RNA) where: Base-Base interactions energy: -844.586 where: short stacking energy: -355.235 Base-Backbone interact. energy: 2.498 local terms energy: -352.454274 where: bonds (distance) C4'-P energy: -64.117 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -97.821 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1227.662667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.662667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.854487 (E_RNA) where: Base-Base interactions energy: -868.956 where: short stacking energy: -358.720 Base-Backbone interact. energy: -1.285 local terms energy: -359.613780 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -99.899 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1113.188718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.188718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.052834 (E_RNA) where: Base-Base interactions energy: -799.343 where: short stacking energy: -331.523 Base-Backbone interact. energy: -0.619 local terms energy: -316.091033 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -87.478 Dist. restrs. and SS energy: 2.864 (S_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: 162 Temperature: 1.250000 Total energy: -1018.338600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.338600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.230565 (E_RNA) where: Base-Base interactions energy: -710.352 where: short stacking energy: -298.283 Base-Backbone interact. energy: -1.095 local terms energy: -310.783593 where: bonds (distance) C4'-P energy: -62.606 bonds (distance) P-C4' energy: -68.459 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: 3.892 (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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1013.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.021999 (E_RNA) where: Base-Base interactions energy: -713.434 where: short stacking energy: -277.733 Base-Backbone interact. energy: -1.307 local terms energy: -301.280831 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -937.879336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.879336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.202244 (E_RNA) where: Base-Base interactions energy: -663.381 where: short stacking energy: -266.972 Base-Backbone interact. energy: -2.518 local terms energy: -275.303062 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -48.764 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1414.843433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.843433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.899420 (E_RNA) where: Base-Base interactions energy: -1007.522 where: short stacking energy: -408.212 Base-Backbone interact. energy: -1.723 local terms energy: -406.655040 where: bonds (distance) C4'-P energy: -72.406 bonds (distance) P-C4' energy: -77.906 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -61.312 tors. eta vs tors. theta energy: -111.191 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1327.368266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.368266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.241178 (E_RNA) where: Base-Base interactions energy: -920.194 where: short stacking energy: -389.277 Base-Backbone interact. energy: -2.549 local terms energy: -406.498750 where: bonds (distance) C4'-P energy: -76.483 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -77.164 flat angles P-C4'-P energy: -65.181 tors. eta vs tors. theta energy: -107.522 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1332.385175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.385175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.965457 (E_RNA) where: Base-Base interactions energy: -954.748 where: short stacking energy: -406.731 Base-Backbone interact. energy: -0.143 local terms energy: -380.073668 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -106.317 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1198.304632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.304632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.568439 (E_RNA) where: Base-Base interactions energy: -844.525 where: short stacking energy: -338.192 Base-Backbone interact. energy: -1.748 local terms energy: -355.295853 where: bonds (distance) C4'-P energy: -75.549 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1187.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.688154 (E_RNA) where: Base-Base interactions energy: -830.643 where: short stacking energy: -340.092 Base-Backbone interact. energy: -0.037 local terms energy: -359.008773 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -73.375 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -97.766 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1198.584179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.584179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.126078 (E_RNA) where: Base-Base interactions energy: -854.435 where: short stacking energy: -359.122 Base-Backbone interact. energy: -1.768 local terms energy: -343.923376 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: 1.542 (S_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: 163 Temperature: 1.200000 Total energy: -1140.080171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.080171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.979014 (E_RNA) where: Base-Base interactions energy: -809.166 where: short stacking energy: -335.067 Base-Backbone interact. energy: -1.884 local terms energy: -331.929042 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -89.739 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1052.809405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.809405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.166368 (E_RNA) where: Base-Base interactions energy: -722.403 where: short stacking energy: -297.829 Base-Backbone interact. energy: -1.026 local terms energy: -332.738206 where: bonds (distance) C4'-P energy: -67.536 bonds (distance) P-C4' energy: -71.800 flat angles C4'-P-C4' energy: -71.886 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -77.319 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -985.659552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.659552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.235097 (E_RNA) where: Base-Base interactions energy: -692.090 where: short stacking energy: -274.810 Base-Backbone interact. energy: -0.845 local terms energy: -295.300447 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -975.494285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.494285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.028110 (E_RNA) where: Base-Base interactions energy: -690.521 where: short stacking energy: -281.062 Base-Backbone interact. energy: 1.954 local terms energy: -289.460312 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -64.344 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1415.784827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.784827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.529837 (E_RNA) where: Base-Base interactions energy: -1008.657 where: short stacking energy: -401.686 Base-Backbone interact. energy: 1.430 local terms energy: -410.303039 where: bonds (distance) C4'-P energy: -67.396 bonds (distance) P-C4' energy: -75.096 flat angles C4'-P-C4' energy: -92.885 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -113.982 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1317.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.012421 (E_RNA) where: Base-Base interactions energy: -908.286 where: short stacking energy: -369.801 Base-Backbone interact. energy: -3.236 local terms energy: -407.490471 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -80.420 flat angles P-C4'-P energy: -66.422 tors. eta vs tors. theta energy: -99.863 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1313.021610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.664777 (E_RNA) where: Base-Base interactions energy: -950.131 where: short stacking energy: -407.670 Base-Backbone interact. energy: -1.844 local terms energy: -363.689252 where: bonds (distance) C4'-P energy: -66.206 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -57.237 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1229.166368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.166368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.471489 (E_RNA) where: Base-Base interactions energy: -875.628 where: short stacking energy: -365.366 Base-Backbone interact. energy: -1.183 local terms energy: -355.660292 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -101.614 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1218.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.248349 (E_RNA) where: Base-Base interactions energy: -857.080 where: short stacking energy: -356.903 Base-Backbone interact. energy: -1.551 local terms energy: -361.617479 where: bonds (distance) C4'-P energy: -74.878 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -93.943 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1156.267232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.267232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.964118 (E_RNA) where: Base-Base interactions energy: -795.574 where: short stacking energy: -329.480 Base-Backbone interact. energy: 0.431 local terms energy: -363.820366 where: bonds (distance) C4'-P energy: -74.263 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -92.327 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1121.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.784293 (E_RNA) where: Base-Base interactions energy: -789.922 where: short stacking energy: -331.178 Base-Backbone interact. energy: 0.132 local terms energy: -333.993995 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -78.390 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1020.189486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.189486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.982909 (E_RNA) where: Base-Base interactions energy: -704.856 where: short stacking energy: -290.640 Base-Backbone interact. energy: 0.080 local terms energy: -316.207560 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -67.943 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1003.936778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.936778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.345685 (E_RNA) where: Base-Base interactions energy: -693.870 where: short stacking energy: -283.012 Base-Backbone interact. energy: -0.949 local terms energy: -310.526892 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -54.391 tors. eta vs tors. theta energy: -67.446 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -937.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.106313 (E_RNA) where: Base-Base interactions energy: -669.162 where: short stacking energy: -270.065 Base-Backbone interact. energy: -1.211 local terms energy: -268.733192 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1416.874757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.874757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.734362 (E_RNA) where: Base-Base interactions energy: -1006.476 where: short stacking energy: -407.170 Base-Backbone interact. energy: -1.741 local terms energy: -409.516876 where: bonds (distance) C4'-P energy: -76.798 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -115.378 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1359.385355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.385355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.026069 (E_RNA) where: Base-Base interactions energy: -969.055 where: short stacking energy: -417.380 Base-Backbone interact. energy: 4.103 local terms energy: -397.074703 where: bonds (distance) C4'-P energy: -68.725 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -90.204 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -111.968 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1303.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.289056 (E_RNA) where: Base-Base interactions energy: -930.416 where: short stacking energy: -393.052 Base-Backbone interact. energy: -2.243 local terms energy: -373.629754 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -78.241 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -109.190 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1206.113096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.556061 (E_RNA) where: Base-Base interactions energy: -860.677 where: short stacking energy: -336.747 Base-Backbone interact. energy: -0.243 local terms energy: -349.635442 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 4.443 (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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1243.824591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.824591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.806423 (E_RNA) where: Base-Base interactions energy: -871.821 where: short stacking energy: -370.720 Base-Backbone interact. energy: 1.259 local terms energy: -375.244519 where: bonds (distance) C4'-P energy: -62.939 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -76.992 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -107.751 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1138.729518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.729518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.398839 (E_RNA) where: Base-Base interactions energy: -811.113 where: short stacking energy: -341.053 Base-Backbone interact. energy: -4.135 local terms energy: -326.151491 where: bonds (distance) C4'-P energy: -63.319 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -92.168 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1109.506756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.506756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.705241 (E_RNA) where: Base-Base interactions energy: -769.063 where: short stacking energy: -301.493 Base-Backbone interact. energy: -2.166 local terms energy: -341.476324 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -77.257 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -75.108 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1045.204519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.204519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.626639 (E_RNA) where: Base-Base interactions energy: -744.578 where: short stacking energy: -284.365 Base-Backbone interact. energy: 1.522 local terms energy: -303.571489 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -70.176 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -999.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.088717 (E_RNA) where: Base-Base interactions energy: -704.835 where: short stacking energy: -265.989 Base-Backbone interact. energy: 2.117 local terms energy: -298.370863 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -76.407 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -972.775724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.775724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.063809 (E_RNA) where: Base-Base interactions energy: -680.094 where: short stacking energy: -278.553 Base-Backbone interact. energy: -0.505 local terms energy: -293.465299 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1435.991661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.991661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.954685 (E_RNA) where: Base-Base interactions energy: -1030.401 where: short stacking energy: -430.976 Base-Backbone interact. energy: 5.076 local terms energy: -411.629565 where: bonds (distance) C4'-P energy: -82.274 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -85.778 flat angles P-C4'-P energy: -47.601 tors. eta vs tors. theta energy: -118.133 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1367.433211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.433211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.960809 (E_RNA) where: Base-Base interactions energy: -976.746 where: short stacking energy: -419.720 Base-Backbone interact. energy: -0.643 local terms energy: -392.571355 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -78.076 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -52.689 tors. eta vs tors. theta energy: -112.012 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1245.026541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.026541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.949047 (E_RNA) where: Base-Base interactions energy: -873.939 where: short stacking energy: -358.744 Base-Backbone interact. energy: -3.053 local terms energy: -370.957349 where: bonds (distance) C4'-P energy: -74.687 bonds (distance) P-C4' energy: -72.451 flat angles C4'-P-C4' energy: -83.312 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1267.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.599156 (E_RNA) where: Base-Base interactions energy: -904.888 where: short stacking energy: -367.221 Base-Backbone interact. energy: -1.349 local terms energy: -363.361951 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -70.308 flat angles C4'-P-C4' energy: -77.426 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -100.175 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1249.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.399509 (E_RNA) where: Base-Base interactions energy: -885.748 where: short stacking energy: -362.649 Base-Backbone interact. energy: 2.170 local terms energy: -367.821541 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -109.601 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1147.384995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.384995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.233241 (E_RNA) where: Base-Base interactions energy: -823.002 where: short stacking energy: -346.835 Base-Backbone interact. energy: -0.599 local terms energy: -327.631706 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -78.708 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -80.805 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1067.571122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.571122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.437127 (E_RNA) where: Base-Base interactions energy: -752.222 where: short stacking energy: -315.635 Base-Backbone interact. energy: 0.035 local terms energy: -317.250992 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -81.062 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1086.428506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.428506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.482645 (E_RNA) where: Base-Base interactions energy: -773.420 where: short stacking energy: -307.169 Base-Backbone interact. energy: 1.583 local terms energy: -316.646121 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -79.999 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1020.702373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.702373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.898048 (E_RNA) where: Base-Base interactions energy: -710.311 where: short stacking energy: -286.143 Base-Backbone interact. energy: -1.136 local terms energy: -311.451122 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -966.856772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.856772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.053280 (E_RNA) where: Base-Base interactions energy: -710.241 where: short stacking energy: -284.343 Base-Backbone interact. energy: 1.632 local terms energy: -260.445109 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1404.075590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.075590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.799284 (E_RNA) where: Base-Base interactions energy: -1007.224 where: short stacking energy: -436.226 Base-Backbone interact. energy: -1.769 local terms energy: -395.806518 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -115.026 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1388.605199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.605199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.423296 (E_RNA) where: Base-Base interactions energy: -984.173 where: short stacking energy: -401.740 Base-Backbone interact. energy: -0.959 local terms energy: -406.291599 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -117.166 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1266.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.264147 (E_RNA) where: Base-Base interactions energy: -886.732 where: short stacking energy: -373.026 Base-Backbone interact. energy: -1.644 local terms energy: -380.887913 where: bonds (distance) C4'-P energy: -75.443 bonds (distance) P-C4' energy: -74.438 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -100.062 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1301.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.300665 (E_RNA) where: Base-Base interactions energy: -919.438 where: short stacking energy: -396.556 Base-Backbone interact. energy: -2.877 local terms energy: -380.985148 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -72.000 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -48.407 tors. eta vs tors. theta energy: -102.753 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1279.027792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.027792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.448602 (E_RNA) where: Base-Base interactions energy: -901.167 where: short stacking energy: -366.656 Base-Backbone interact. energy: -2.033 local terms energy: -377.248493 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -82.725 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -106.112 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1163.052307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.052307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.947254 (E_RNA) where: Base-Base interactions energy: -803.843 where: short stacking energy: -336.676 Base-Backbone interact. energy: 0.324 local terms energy: -364.428074 where: bonds (distance) C4'-P energy: -69.886 bonds (distance) P-C4' energy: -66.074 flat angles C4'-P-C4' energy: -87.789 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -90.177 Dist. restrs. and SS energy: 4.895 (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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1079.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.831589 (E_RNA) where: Base-Base interactions energy: -770.897 where: short stacking energy: -317.998 Base-Backbone interact. energy: 1.041 local terms energy: -310.975522 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -80.111 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1074.028448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.028448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.598761 (E_RNA) where: Base-Base interactions energy: -754.378 where: short stacking energy: -301.190 Base-Backbone interact. energy: -1.225 local terms energy: -320.995099 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -68.157 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1007.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.315634 (E_RNA) where: Base-Base interactions energy: -700.078 where: short stacking energy: -298.743 Base-Backbone interact. energy: -3.131 local terms energy: -307.106689 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -71.510 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -959.629846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.629846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.643443 (E_RNA) where: Base-Base interactions energy: -685.151 where: short stacking energy: -282.873 Base-Backbone interact. energy: 0.071 local terms energy: -277.563315 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -67.799 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 3.014 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1388.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.153919 (E_RNA) where: Base-Base interactions energy: -1001.321 where: short stacking energy: -433.197 Base-Backbone interact. energy: 0.609 local terms energy: -390.442407 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -119.087 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1385.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.310167 (E_RNA) where: Base-Base interactions energy: -981.952 where: short stacking energy: -403.941 Base-Backbone interact. energy: -0.413 local terms energy: -404.945963 where: bonds (distance) C4'-P energy: -78.543 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -117.900 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1305.797466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.797466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.810257 (E_RNA) where: Base-Base interactions energy: -922.808 where: short stacking energy: -368.937 Base-Backbone interact. energy: -1.669 local terms energy: -382.333022 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -75.294 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -104.689 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1229.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.031894 (E_RNA) where: Base-Base interactions energy: -877.922 where: short stacking energy: -369.426 Base-Backbone interact. energy: 1.315 local terms energy: -354.424715 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -76.808 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -98.312 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1253.803872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.803872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.664545 (E_RNA) where: Base-Base interactions energy: -895.730 where: short stacking energy: -385.249 Base-Backbone interact. energy: -1.435 local terms energy: -357.499962 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -110.461 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1155.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.595248 (E_RNA) where: Base-Base interactions energy: -807.738 where: short stacking energy: -349.958 Base-Backbone interact. energy: -1.710 local terms energy: -349.147910 where: bonds (distance) C4'-P energy: -68.604 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -88.657 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1094.341977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.341977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.297498 (E_RNA) where: Base-Base interactions energy: -775.413 where: short stacking energy: -304.160 Base-Backbone interact. energy: 0.682 local terms energy: -321.566732 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -72.689 flat angles C4'-P-C4' energy: -66.282 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -77.427 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1037.524937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.524937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.004883 (E_RNA) where: Base-Base interactions energy: -728.604 where: short stacking energy: -301.726 Base-Backbone interact. energy: -0.956 local terms energy: -309.444348 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -71.601 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -999.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.047745 (E_RNA) where: Base-Base interactions energy: -696.273 where: short stacking energy: -271.225 Base-Backbone interact. energy: -1.911 local terms energy: -302.863742 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -946.295490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.295490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.784574 (E_RNA) where: Base-Base interactions energy: -661.711 where: short stacking energy: -265.108 Base-Backbone interact. energy: 1.840 local terms energy: -287.913747 where: bonds (distance) C4'-P energy: -61.854 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1386.344441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.344441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.095625 (E_RNA) where: Base-Base interactions energy: -976.738 where: short stacking energy: -399.444 Base-Backbone interact. energy: 1.716 local terms energy: -414.072923 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -85.213 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -111.884 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1402.421694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.421694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.900612 (E_RNA) where: Base-Base interactions energy: -1008.078 where: short stacking energy: -418.309 Base-Backbone interact. energy: 1.792 local terms energy: -397.613835 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -119.759 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1320.664362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.664362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.869990 (E_RNA) where: Base-Base interactions energy: -932.172 where: short stacking energy: -379.302 Base-Backbone interact. energy: -1.224 local terms energy: -388.473654 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -73.579 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -108.212 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1283.303838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.303838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.986312 (E_RNA) where: Base-Base interactions energy: -903.426 where: short stacking energy: -371.607 Base-Backbone interact. energy: -4.582 local terms energy: -376.978477 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -114.401 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1201.198479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.198479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.383627 (E_RNA) where: Base-Base interactions energy: -841.253 where: short stacking energy: -348.345 Base-Backbone interact. energy: -0.271 local terms energy: -362.860121 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -75.121 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -96.112 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: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1137.373337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.373337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.266931 (E_RNA) where: Base-Base interactions energy: -800.004 where: short stacking energy: -314.136 Base-Backbone interact. energy: -1.421 local terms energy: -339.841510 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -81.988 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 3.894 (S_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: -1098.200659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.200659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.736023 (E_RNA) where: Base-Base interactions energy: -768.499 where: short stacking energy: -316.547 Base-Backbone interact. energy: -3.032 local terms energy: -329.205139 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: 2.535 (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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1060.804826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.804826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.709833 (E_RNA) where: Base-Base interactions energy: -736.197 where: short stacking energy: -296.184 Base-Backbone interact. energy: -1.740 local terms energy: -324.772873 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -81.630 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -947.177579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.177579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.860409 (E_RNA) where: Base-Base interactions energy: -651.266 where: short stacking energy: -265.735 Base-Backbone interact. energy: 1.091 local terms energy: -298.684852 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -935.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.502092 (E_RNA) where: Base-Base interactions energy: -648.435 where: short stacking energy: -264.500 Base-Backbone interact. energy: -0.455 local terms energy: -288.612389 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -70.207 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1423.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.695208 (E_RNA) where: Base-Base interactions energy: -1006.628 where: short stacking energy: -424.563 Base-Backbone interact. energy: 1.220 local terms energy: -419.287411 where: bonds (distance) C4'-P energy: -77.339 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -117.967 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1351.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.117328 (E_RNA) where: Base-Base interactions energy: -951.689 where: short stacking energy: -396.009 Base-Backbone interact. energy: -0.199 local terms energy: -402.229381 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -86.557 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -111.918 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1309.704425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.704425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.079595 (E_RNA) where: Base-Base interactions energy: -933.719 where: short stacking energy: -391.719 Base-Backbone interact. energy: -0.506 local terms energy: -376.853748 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -73.588 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -109.967 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1264.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.827981 (E_RNA) where: Base-Base interactions energy: -884.070 where: short stacking energy: -363.761 Base-Backbone interact. energy: -2.394 local terms energy: -379.363784 where: bonds (distance) C4'-P energy: -70.358 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -104.694 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: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1220.336436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.336436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.006583 (E_RNA) where: Base-Base interactions energy: -841.559 where: short stacking energy: -351.161 Base-Backbone interact. energy: -2.043 local terms energy: -379.404440 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -99.398 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1132.469042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.469042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.272534 (E_RNA) where: Base-Base interactions energy: -806.098 where: short stacking energy: -336.019 Base-Backbone interact. energy: 0.564 local terms energy: -331.738695 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -68.437 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -81.790 Dist. restrs. and SS energy: 4.803 (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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1080.933337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.933337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.129268 (E_RNA) where: Base-Base interactions energy: -776.365 where: short stacking energy: -319.155 Base-Backbone interact. energy: 3.289 local terms energy: -309.054011 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1070.048759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.048759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.164970 (E_RNA) where: Base-Base interactions energy: -790.903 where: short stacking energy: -326.886 Base-Backbone interact. energy: -0.080 local terms energy: -290.181991 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -65.901 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 11.116 (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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -938.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.506619 (E_RNA) where: Base-Base interactions energy: -678.726 where: short stacking energy: -258.130 Base-Backbone interact. energy: -1.860 local terms energy: -261.920157 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -968.295693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.295693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.343476 (E_RNA) where: Base-Base interactions energy: -678.998 where: short stacking energy: -280.929 Base-Backbone interact. energy: -0.837 local terms energy: -289.508996 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1410.926573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.926573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.898853 (E_RNA) where: Base-Base interactions energy: -1004.057 where: short stacking energy: -413.604 Base-Backbone interact. energy: 0.381 local terms energy: -408.223481 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -88.319 flat angles P-C4'-P energy: -61.429 tors. eta vs tors. theta energy: -114.403 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1364.159882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.151997 (E_RNA) where: Base-Base interactions energy: -991.972 where: short stacking energy: -425.727 Base-Backbone interact. energy: -1.239 local terms energy: -372.941765 where: bonds (distance) C4'-P energy: -71.854 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -45.318 tors. eta vs tors. theta energy: -112.531 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1328.281838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.281838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.104639 (E_RNA) where: Base-Base interactions energy: -938.841 where: short stacking energy: -400.566 Base-Backbone interact. energy: -0.913 local terms energy: -390.350677 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -108.467 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1287.084364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.084364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.687989 (E_RNA) where: Base-Base interactions energy: -882.924 where: short stacking energy: -376.605 Base-Backbone interact. energy: -1.125 local terms energy: -404.638709 where: bonds (distance) C4'-P energy: -81.680 bonds (distance) P-C4' energy: -69.834 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -113.304 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: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1169.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.613638 (E_RNA) where: Base-Base interactions energy: -831.820 where: short stacking energy: -350.186 Base-Backbone interact. energy: -1.724 local terms energy: -339.069570 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -64.256 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -52.137 tors. eta vs tors. theta energy: -88.192 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1133.026166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.026166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.320769 (E_RNA) where: Base-Base interactions energy: -819.157 where: short stacking energy: -318.684 Base-Backbone interact. energy: -1.314 local terms energy: -316.849575 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1096.167727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.167727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.807488 (E_RNA) where: Base-Base interactions energy: -772.368 where: short stacking energy: -325.061 Base-Backbone interact. energy: 0.652 local terms energy: -328.090972 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -63.246 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -87.382 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1041.335031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.335031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.988080 (E_RNA) where: Base-Base interactions energy: -719.658 where: short stacking energy: -303.836 Base-Backbone interact. energy: -0.682 local terms energy: -324.647604 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -73.614 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -971.018673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.018673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.061004 (E_RNA) where: Base-Base interactions energy: -669.374 where: short stacking energy: -272.905 Base-Backbone interact. energy: 3.024 local terms energy: -306.711219 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -968.226704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.226704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.956600 (E_RNA) where: Base-Base interactions energy: -690.588 where: short stacking energy: -292.943 Base-Backbone interact. energy: -0.725 local terms energy: -278.644440 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1389.334104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.334104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.079986 (E_RNA) where: Base-Base interactions energy: -995.042 where: short stacking energy: -412.133 Base-Backbone interact. energy: -1.019 local terms energy: -396.019368 where: bonds (distance) C4'-P energy: -77.379 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -85.266 flat angles P-C4'-P energy: -57.464 tors. eta vs tors. theta energy: -106.955 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1381.699092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.699092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.010304 (E_RNA) where: Base-Base interactions energy: -973.263 where: short stacking energy: -411.831 Base-Backbone interact. energy: -0.401 local terms energy: -409.346346 where: bonds (distance) C4'-P energy: -85.377 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -108.423 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1318.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.889860 (E_RNA) where: Base-Base interactions energy: -933.428 where: short stacking energy: -393.895 Base-Backbone interact. energy: -0.817 local terms energy: -385.644536 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -90.287 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -109.236 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1296.707643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.707643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.900374 (E_RNA) where: Base-Base interactions energy: -919.889 where: short stacking energy: -379.999 Base-Backbone interact. energy: -3.220 local terms energy: -375.790956 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -81.794 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -111.471 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1184.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.806887 (E_RNA) where: Base-Base interactions energy: -845.572 where: short stacking energy: -350.320 Base-Backbone interact. energy: -1.508 local terms energy: -339.727101 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -61.177 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -88.881 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1125.044073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.044073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.229574 (E_RNA) where: Base-Base interactions energy: -780.956 where: short stacking energy: -314.673 Base-Backbone interact. energy: -1.578 local terms energy: -345.695620 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -93.622 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1080.107278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.107278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.125976 (E_RNA) where: Base-Base interactions energy: -739.437 where: short stacking energy: -301.542 Base-Backbone interact. energy: -0.905 local terms energy: -341.784872 where: bonds (distance) C4'-P energy: -69.435 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -47.813 tors. eta vs tors. theta energy: -83.257 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1052.001688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.001688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.948519 (E_RNA) where: Base-Base interactions energy: -743.575 where: short stacking energy: -306.147 Base-Backbone interact. energy: -0.360 local terms energy: -309.013510 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -72.208 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -950.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.626728 (E_RNA) where: Base-Base interactions energy: -657.182 where: short stacking energy: -283.435 Base-Backbone interact. energy: 1.226 local terms energy: -298.670362 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 3.789 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -959.364587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.364587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.305464 (E_RNA) where: Base-Base interactions energy: -694.152 where: short stacking energy: -282.198 Base-Backbone interact. energy: -1.712 local terms energy: -266.441491 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1390.161685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.161685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.480141 (E_RNA) where: Base-Base interactions energy: -976.569 where: short stacking energy: -409.089 Base-Backbone interact. energy: -1.370 local terms energy: -414.541324 where: bonds (distance) C4'-P energy: -80.439 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -85.580 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -112.167 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1361.770049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.770049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.866300 (E_RNA) where: Base-Base interactions energy: -975.681 where: short stacking energy: -405.002 Base-Backbone interact. energy: 0.234 local terms energy: -387.418822 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -80.916 flat angles P-C4'-P energy: -60.120 tors. eta vs tors. theta energy: -103.848 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1298.648285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.648285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.392411 (E_RNA) where: Base-Base interactions energy: -937.754 where: short stacking energy: -395.523 Base-Backbone interact. energy: -0.503 local terms energy: -363.135873 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -49.108 tors. eta vs tors. theta energy: -104.556 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1270.722423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.372746 (E_RNA) where: Base-Base interactions energy: -891.511 where: short stacking energy: -365.686 Base-Backbone interact. energy: 0.103 local terms energy: -380.964006 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -76.484 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -103.032 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1190.038687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.038687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.670594 (E_RNA) where: Base-Base interactions energy: -829.800 where: short stacking energy: -345.924 Base-Backbone interact. energy: -1.310 local terms energy: -362.560301 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -101.819 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1148.816911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.816911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.786198 (E_RNA) where: Base-Base interactions energy: -814.146 where: short stacking energy: -323.846 Base-Backbone interact. energy: -2.980 local terms energy: -335.660446 where: bonds (distance) C4'-P energy: -74.861 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: 3.969 (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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1045.895274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.895274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.562958 (E_RNA) where: Base-Base interactions energy: -708.907 where: short stacking energy: -283.369 Base-Backbone interact. energy: -1.641 local terms energy: -338.014575 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -76.013 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1047.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.679811 (E_RNA) where: Base-Base interactions energy: -753.255 where: short stacking energy: -309.310 Base-Backbone interact. energy: -1.585 local terms energy: -293.839771 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -68.876 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -960.538474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.538474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.579785 (E_RNA) where: Base-Base interactions energy: -684.075 where: short stacking energy: -274.309 Base-Backbone interact. energy: -0.554 local terms energy: -277.951291 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -986.404246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.404246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.998824 (E_RNA) where: Base-Base interactions energy: -722.561 where: short stacking energy: -290.625 Base-Backbone interact. energy: 4.971 local terms energy: -270.408361 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1389.178009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.178009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.228467 (E_RNA) where: Base-Base interactions energy: -989.416 where: short stacking energy: -401.846 Base-Backbone interact. energy: -2.651 local terms energy: -399.161423 where: bonds (distance) C4'-P energy: -71.454 bonds (distance) P-C4' energy: -79.203 flat angles C4'-P-C4' energy: -87.038 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -107.294 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1371.133731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.408437 (E_RNA) where: Base-Base interactions energy: -985.391 where: short stacking energy: -403.312 Base-Backbone interact. energy: -1.658 local terms energy: -385.358656 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -72.446 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -110.556 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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1290.769174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.769174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.639568 (E_RNA) where: Base-Base interactions energy: -914.687 where: short stacking energy: -373.749 Base-Backbone interact. energy: -1.011 local terms energy: -376.941107 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -77.837 flat angles C4'-P-C4' energy: -83.872 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -97.893 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1295.546154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.546154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.370289 (E_RNA) where: Base-Base interactions energy: -931.987 where: short stacking energy: -363.324 Base-Backbone interact. energy: -0.653 local terms energy: -364.730287 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -76.766 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -100.220 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1190.879244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.082321 (E_RNA) where: Base-Base interactions energy: -848.429 where: short stacking energy: -352.845 Base-Backbone interact. energy: -1.524 local terms energy: -345.128879 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -88.245 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1142.368607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.368607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.249204 (E_RNA) where: Base-Base interactions energy: -803.997 where: short stacking energy: -317.491 Base-Backbone interact. energy: 1.780 local terms energy: -345.032550 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -77.777 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1095.929082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.929082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.682404 (E_RNA) where: Base-Base interactions energy: -773.635 where: short stacking energy: -320.929 Base-Backbone interact. energy: -2.263 local terms energy: -321.784030 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1070.416499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.416499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.737234 (E_RNA) where: Base-Base interactions energy: -759.301 where: short stacking energy: -308.234 Base-Backbone interact. energy: -0.649 local terms energy: -312.787275 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -74.936 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -79.646 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1025.303376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.303376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.002064 (E_RNA) where: Base-Base interactions energy: -729.183 where: short stacking energy: -298.331 Base-Backbone interact. energy: -1.159 local terms energy: -298.660571 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -68.462 flat angles C4'-P-C4' energy: -61.512 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -65.965 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -965.025033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.025033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.557074 (E_RNA) where: Base-Base interactions energy: -690.342 where: short stacking energy: -292.245 Base-Backbone interact. energy: 0.260 local terms energy: -279.474195 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -70.542 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. 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: -1400.449179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.449179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.529204 (E_RNA) where: Base-Base interactions energy: -990.089 where: short stacking energy: -407.590 Base-Backbone interact. energy: -2.724 local terms energy: -409.717027 where: bonds (distance) C4'-P energy: -76.164 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1353.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.393530 (E_RNA) where: Base-Base interactions energy: -978.378 where: short stacking energy: -401.543 Base-Backbone interact. energy: 1.642 local terms energy: -377.657738 where: bonds (distance) C4'-P energy: -73.856 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -77.880 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -103.302 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1303.453132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.453132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.969678 (E_RNA) where: Base-Base interactions energy: -919.724 where: short stacking energy: -372.886 Base-Backbone interact. energy: -1.220 local terms energy: -384.025948 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -86.662 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -102.437 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1262.046561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.046561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.781394 (E_RNA) where: Base-Base interactions energy: -895.754 where: short stacking energy: -363.940 Base-Backbone interact. energy: -3.801 local terms energy: -364.227258 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -100.218 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1225.443124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.443124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.870602 (E_RNA) where: Base-Base interactions energy: -865.484 where: short stacking energy: -371.840 Base-Backbone interact. energy: -0.130 local terms energy: -362.256567 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -74.020 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -97.677 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1121.267501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.267501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.600644 (E_RNA) where: Base-Base interactions energy: -773.857 where: short stacking energy: -320.822 Base-Backbone interact. energy: -1.356 local terms energy: -347.387524 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -82.793 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1080.129336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.129336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.070243 (E_RNA) where: Base-Base interactions energy: -772.766 where: short stacking energy: -306.229 Base-Backbone interact. energy: -1.309 local terms energy: -308.995133 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. 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: -1104.048875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.048875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.806255 (E_RNA) where: Base-Base interactions energy: -786.899 where: short stacking energy: -322.007 Base-Backbone interact. energy: -0.071 local terms energy: -320.836844 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -78.951 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1013.675894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.675894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.850821 (E_RNA) where: Base-Base interactions energy: -709.110 where: short stacking energy: -279.689 Base-Backbone interact. energy: -1.217 local terms energy: -305.523571 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -71.546 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -69.972 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -987.004285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.004285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.260298 (E_RNA) where: Base-Base interactions energy: -710.685 where: short stacking energy: -290.874 Base-Backbone interact. energy: -0.012 local terms energy: -278.563186 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1403.275470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.275470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.484084 (E_RNA) where: Base-Base interactions energy: -1001.722 where: short stacking energy: -423.106 Base-Backbone interact. energy: -1.238 local terms energy: -401.523915 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -76.434 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -112.348 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1350.073131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.073131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.772280 (E_RNA) where: Base-Base interactions energy: -956.489 where: short stacking energy: -385.181 Base-Backbone interact. energy: -3.711 local terms energy: -392.572047 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -73.611 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -104.894 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1300.550837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.550837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.379461 (E_RNA) where: Base-Base interactions energy: -914.936 where: short stacking energy: -358.826 Base-Backbone interact. energy: -0.142 local terms energy: -386.300626 where: bonds (distance) C4'-P energy: -78.320 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -86.291 flat angles P-C4'-P energy: -60.691 tors. eta vs tors. theta energy: -99.188 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1311.283929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.283929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.218587 (E_RNA) where: Base-Base interactions energy: -931.481 where: short stacking energy: -390.817 Base-Backbone interact. energy: -2.633 local terms energy: -378.104835 where: bonds (distance) C4'-P energy: -68.932 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -102.161 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1201.164909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.164909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.085957 (E_RNA) where: Base-Base interactions energy: -833.191 where: short stacking energy: -362.167 Base-Backbone interact. energy: 6.920 local terms energy: -378.814819 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -103.927 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1107.774140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.774140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.493189 (E_RNA) where: Base-Base interactions energy: -795.017 where: short stacking energy: -348.489 Base-Backbone interact. energy: -0.765 local terms energy: -314.711176 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1111.640512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.640512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.037549 (E_RNA) where: Base-Base interactions energy: -798.978 where: short stacking energy: -331.449 Base-Backbone interact. energy: -0.917 local terms energy: -315.143125 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -83.037 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1105.539954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.120004 (E_RNA) where: Base-Base interactions energy: -782.194 where: short stacking energy: -313.676 Base-Backbone interact. energy: 0.178 local terms energy: -325.104003 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -82.119 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1017.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.208778 (E_RNA) where: Base-Base interactions energy: -728.939 where: short stacking energy: -281.704 Base-Backbone interact. energy: -1.601 local terms energy: -288.668719 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -940.343597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.343597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.495921 (E_RNA) where: Base-Base interactions energy: -687.715 where: short stacking energy: -277.954 Base-Backbone interact. energy: 0.967 local terms energy: -254.748260 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1408.791275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.791275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.719052 (E_RNA) where: Base-Base interactions energy: -1010.300 where: short stacking energy: -435.295 Base-Backbone interact. energy: -3.415 local terms energy: -400.003914 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -73.222 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -116.720 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1343.183691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.051219 (E_RNA) where: Base-Base interactions energy: -960.551 where: short stacking energy: -381.713 Base-Backbone interact. energy: 5.865 local terms energy: -390.364889 where: bonds (distance) C4'-P energy: -71.805 bonds (distance) P-C4' energy: -78.184 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -97.853 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1334.900759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.900759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.599038 (E_RNA) where: Base-Base interactions energy: -941.767 where: short stacking energy: -383.305 Base-Backbone interact. energy: -1.037 local terms energy: -393.795322 where: bonds (distance) C4'-P energy: -71.672 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -57.494 tors. eta vs tors. theta energy: -107.877 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1281.679745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.679745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.533487 (E_RNA) where: Base-Base interactions energy: -897.452 where: short stacking energy: -389.207 Base-Backbone interact. energy: -5.440 local terms energy: -380.640797 where: bonds (distance) C4'-P energy: -66.628 bonds (distance) P-C4' energy: -71.702 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -109.064 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1209.654376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.654376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.971876 (E_RNA) where: Base-Base interactions energy: -854.295 where: short stacking energy: -359.151 Base-Backbone interact. energy: -2.337 local terms energy: -356.339726 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -82.936 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -97.461 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1102.928244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.928244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.475312 (E_RNA) where: Base-Base interactions energy: -761.380 where: short stacking energy: -314.650 Base-Backbone interact. energy: -1.628 local terms energy: -341.467695 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -80.449 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -74.511 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1092.644158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.644158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.571239 (E_RNA) where: Base-Base interactions energy: -766.623 where: short stacking energy: -317.776 Base-Backbone interact. energy: -1.913 local terms energy: -329.034770 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -76.707 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: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1090.769037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.769037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.553621 (E_RNA) where: Base-Base interactions energy: -774.452 where: short stacking energy: -320.420 Base-Backbone interact. energy: 0.149 local terms energy: -322.250740 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1025.136120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.136120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.893430 (E_RNA) where: Base-Base interactions energy: -732.041 where: short stacking energy: -286.331 Base-Backbone interact. energy: -2.184 local terms energy: -292.669026 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -75.696 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -957.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.360395 (E_RNA) where: Base-Base interactions energy: -674.892 where: short stacking energy: -254.084 Base-Backbone interact. energy: 0.032 local terms energy: -284.500808 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -58.871 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1400.914256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.914256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.180816 (E_RNA) where: Base-Base interactions energy: -1006.416 where: short stacking energy: -423.214 Base-Backbone interact. energy: 3.776 local terms energy: -399.540337 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -76.989 flat angles C4'-P-C4' energy: -86.299 flat angles P-C4'-P energy: -58.453 tors. eta vs tors. theta energy: -113.555 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1334.207966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.207966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.809511 (E_RNA) where: Base-Base interactions energy: -954.195 where: short stacking energy: -394.404 Base-Backbone interact. energy: -1.223 local terms energy: -381.391787 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -67.208 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -59.978 tors. eta vs tors. theta energy: -101.981 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1304.230932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.230932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.219735 (E_RNA) where: Base-Base interactions energy: -940.440 where: short stacking energy: -387.355 Base-Backbone interact. energy: 0.767 local terms energy: -366.546983 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -86.001 flat angles P-C4'-P energy: -56.550 tors. eta vs tors. theta energy: -99.299 Dist. restrs. and SS energy: 1.989 (S_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: 178 Temperature: 1.050000 Total energy: -1288.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.973726 (E_RNA) where: Base-Base interactions energy: -937.445 where: short stacking energy: -389.576 Base-Backbone interact. energy: -2.676 local terms energy: -350.852415 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -76.462 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -104.601 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1226.117086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.375457 (E_RNA) where: Base-Base interactions energy: -859.867 where: short stacking energy: -358.008 Base-Backbone interact. energy: -1.462 local terms energy: -367.046466 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -77.746 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -97.361 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1111.210135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.210135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.616278 (E_RNA) where: Base-Base interactions energy: -758.545 where: short stacking energy: -313.872 Base-Backbone interact. energy: -0.331 local terms energy: -353.739853 where: bonds (distance) C4'-P energy: -80.524 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -79.557 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1112.210177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.210177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.476867 (E_RNA) where: Base-Base interactions energy: -790.926 where: short stacking energy: -312.909 Base-Backbone interact. energy: -0.003 local terms energy: -327.547441 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1078.130432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.130432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.428321 (E_RNA) where: Base-Base interactions energy: -749.279 where: short stacking energy: -296.038 Base-Backbone interact. energy: -2.786 local terms energy: -329.363869 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 3.298 (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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1002.798355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.798355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.147842 (E_RNA) where: Base-Base interactions energy: -699.620 where: short stacking energy: -289.377 Base-Backbone interact. energy: 3.907 local terms energy: -309.435063 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -77.351 flat angles C4'-P-C4' energy: -67.976 flat angles P-C4'-P energy: -45.759 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -966.088565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.088565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.242657 (E_RNA) where: Base-Base interactions energy: -713.882 where: short stacking energy: -282.527 Base-Backbone interact. energy: -1.648 local terms energy: -252.712672 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -55.153 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1399.908797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.112201 (E_RNA) where: Base-Base interactions energy: -1002.470 where: short stacking energy: -418.041 Base-Backbone interact. energy: -0.412 local terms energy: -398.230340 where: bonds (distance) C4'-P energy: -79.310 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -108.928 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1332.636150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.636150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.159679 (E_RNA) where: Base-Base interactions energy: -955.408 where: short stacking energy: -376.066 Base-Backbone interact. energy: -0.650 local terms energy: -379.101863 where: bonds (distance) C4'-P energy: -73.938 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -82.967 flat angles P-C4'-P energy: -61.095 tors. eta vs tors. theta energy: -92.362 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1306.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.248815 (E_RNA) where: Base-Base interactions energy: -921.977 where: short stacking energy: -388.400 Base-Backbone interact. energy: -2.631 local terms energy: -385.640191 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -85.817 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1282.226456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.226456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.409963 (E_RNA) where: Base-Base interactions energy: -907.231 where: short stacking energy: -370.009 Base-Backbone interact. energy: -1.644 local terms energy: -374.534765 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -96.301 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1194.305099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.305099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.915549 (E_RNA) where: Base-Base interactions energy: -854.416 where: short stacking energy: -355.159 Base-Backbone interact. energy: 1.499 local terms energy: -343.997756 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -90.548 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1137.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.743420 (E_RNA) where: Base-Base interactions energy: -820.582 where: short stacking energy: -319.662 Base-Backbone interact. energy: -1.305 local terms energy: -319.856993 where: bonds (distance) C4'-P energy: -58.363 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -78.842 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1076.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.444452 (E_RNA) where: Base-Base interactions energy: -742.251 where: short stacking energy: -310.172 Base-Backbone interact. energy: -0.958 local terms energy: -334.235817 where: bonds (distance) C4'-P energy: -71.552 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -76.893 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1094.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.352300 (E_RNA) where: Base-Base interactions energy: -784.442 where: short stacking energy: -315.646 Base-Backbone interact. energy: -1.027 local terms energy: -311.883613 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -73.680 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -81.823 Dist. restrs. and SS energy: 2.471 (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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -978.733394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.733394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.827730 (E_RNA) where: Base-Base interactions energy: -709.498 where: short stacking energy: -289.327 Base-Backbone interact. energy: -0.459 local terms energy: -270.870475 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -990.478859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.478859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.948677 (E_RNA) where: Base-Base interactions energy: -711.433 where: short stacking energy: -286.524 Base-Backbone interact. energy: 3.450 local terms energy: -283.965658 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -67.149 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1381.527508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.527508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.425138 (E_RNA) where: Base-Base interactions energy: -989.282 where: short stacking energy: -400.802 Base-Backbone interact. energy: -0.572 local terms energy: -394.570819 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -103.368 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1379.584319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.584319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.092485 (E_RNA) where: Base-Base interactions energy: -997.566 where: short stacking energy: -410.082 Base-Backbone interact. energy: 0.785 local terms energy: -384.311643 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -86.237 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -101.909 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1308.507279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.507279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.375265 (E_RNA) where: Base-Base interactions energy: -929.707 where: short stacking energy: -376.212 Base-Backbone interact. energy: -2.262 local terms energy: -378.406069 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -109.131 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1276.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.278867 (E_RNA) where: Base-Base interactions energy: -903.699 where: short stacking energy: -373.373 Base-Backbone interact. energy: -4.010 local terms energy: -371.570448 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -69.314 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -109.318 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1171.009097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.760805 (E_RNA) where: Base-Base interactions energy: -827.117 where: short stacking energy: -340.951 Base-Backbone interact. energy: 0.336 local terms energy: -346.979629 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -85.786 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -84.868 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1159.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.906271 (E_RNA) where: Base-Base interactions energy: -826.643 where: short stacking energy: -348.126 Base-Backbone interact. energy: 2.900 local terms energy: -338.163421 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1122.096325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.096325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.024657 (E_RNA) where: Base-Base interactions energy: -811.844 where: short stacking energy: -331.640 Base-Backbone interact. energy: 5.088 local terms energy: -318.268590 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1064.641396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.641396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.533884 (E_RNA) where: Base-Base interactions energy: -741.941 where: short stacking energy: -308.836 Base-Backbone interact. energy: -1.823 local terms energy: -322.769928 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -74.314 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1004.682482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.682482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.557008 (E_RNA) where: Base-Base interactions energy: -688.338 where: short stacking energy: -279.762 Base-Backbone interact. energy: -1.472 local terms energy: -321.746729 where: bonds (distance) C4'-P energy: -70.646 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -990.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.030715 (E_RNA) where: Base-Base interactions energy: -721.047 where: short stacking energy: -299.138 Base-Backbone interact. energy: 0.819 local terms energy: -273.803410 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -74.126 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1372.678888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.678888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.527694 (E_RNA) where: Base-Base interactions energy: -984.125 where: short stacking energy: -398.581 Base-Backbone interact. energy: -1.187 local terms energy: -390.215382 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -86.284 flat angles P-C4'-P energy: -60.578 tors. eta vs tors. theta energy: -104.430 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1380.496075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.496075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.980470 (E_RNA) where: Base-Base interactions energy: -986.221 where: short stacking energy: -406.532 Base-Backbone interact. energy: 0.994 local terms energy: -396.753138 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -75.342 flat angles C4'-P-C4' energy: -83.029 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -110.419 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1321.574264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.574264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.980057 (E_RNA) where: Base-Base interactions energy: -957.788 where: short stacking energy: -389.174 Base-Backbone interact. energy: -2.160 local terms energy: -363.032474 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -48.610 tors. eta vs tors. theta energy: -104.819 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1276.747099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.747099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.578043 (E_RNA) where: Base-Base interactions energy: -904.717 where: short stacking energy: -371.247 Base-Backbone interact. energy: 0.800 local terms energy: -374.660897 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -59.782 tors. eta vs tors. theta energy: -98.864 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: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1177.149594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.149594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.792874 (E_RNA) where: Base-Base interactions energy: -822.215 where: short stacking energy: -338.607 Base-Backbone interact. energy: 1.589 local terms energy: -361.167572 where: bonds (distance) C4'-P energy: -72.708 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -88.143 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1145.618879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.618879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.648880 (E_RNA) where: Base-Base interactions energy: -817.525 where: short stacking energy: -314.517 Base-Backbone interact. energy: -2.077 local terms energy: -328.046779 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -72.181 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: 2.030 (S_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: 181 Temperature: 1.200000 Total energy: -1128.831349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.831349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.476376 (E_RNA) where: Base-Base interactions energy: -787.372 where: short stacking energy: -319.626 Base-Backbone interact. energy: -1.772 local terms energy: -342.332401 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1030.742685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.742685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.068435 (E_RNA) where: Base-Base interactions energy: -743.874 where: short stacking energy: -296.834 Base-Backbone interact. energy: -0.556 local terms energy: -287.638466 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1047.426425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.426425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.691625 (E_RNA) where: Base-Base interactions energy: -743.989 where: short stacking energy: -304.820 Base-Backbone interact. energy: -1.393 local terms energy: -304.309837 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -78.693 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -935.654039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.654039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.035982 (E_RNA) where: Base-Base interactions energy: -662.594 where: short stacking energy: -260.648 Base-Backbone interact. energy: -1.116 local terms energy: -273.325929 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1388.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.506395 (E_RNA) where: Base-Base interactions energy: -976.898 where: short stacking energy: -415.826 Base-Backbone interact. energy: 1.131 local terms energy: -413.739197 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -75.574 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -63.678 tors. eta vs tors. theta energy: -110.899 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1363.820500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.820500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.670916 (E_RNA) where: Base-Base interactions energy: -975.010 where: short stacking energy: -411.489 Base-Backbone interact. energy: -0.979 local terms energy: -390.681807 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -113.226 Dist. restrs. and SS energy: 2.850 (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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1315.374053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.374053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.621337 (E_RNA) where: Base-Base interactions energy: -947.715 where: short stacking energy: -369.366 Base-Backbone interact. energy: -1.226 local terms energy: -367.679675 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -72.591 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -103.738 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: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1285.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.618729 (E_RNA) where: Base-Base interactions energy: -898.752 where: short stacking energy: -363.565 Base-Backbone interact. energy: -2.741 local terms energy: -387.124840 where: bonds (distance) C4'-P energy: -73.703 bonds (distance) P-C4' energy: -76.357 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -102.960 Dist. restrs. and SS energy: 3.128 (S_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: 182 Temperature: 1.100000 Total energy: -1196.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.685753 (E_RNA) where: Base-Base interactions energy: -851.119 where: short stacking energy: -341.203 Base-Backbone interact. energy: 0.200 local terms energy: -348.766965 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -76.333 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -95.078 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1168.822766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.822766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.892498 (E_RNA) where: Base-Base interactions energy: -832.443 where: short stacking energy: -352.720 Base-Backbone interact. energy: 0.448 local terms energy: -338.897020 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -91.659 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1121.111791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.426879 (E_RNA) where: Base-Base interactions energy: -791.255 where: short stacking energy: -322.895 Base-Backbone interact. energy: -0.738 local terms energy: -330.433747 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -80.458 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1052.839305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.839305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.117257 (E_RNA) where: Base-Base interactions energy: -733.891 where: short stacking energy: -311.251 Base-Backbone interact. energy: -0.688 local terms energy: -319.538366 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -78.333 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1024.759487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.759487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.178463 (E_RNA) where: Base-Base interactions energy: -734.356 where: short stacking energy: -301.630 Base-Backbone interact. energy: -0.644 local terms energy: -291.178222 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -78.585 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -972.965628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.965628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.061124 (E_RNA) where: Base-Base interactions energy: -659.293 where: short stacking energy: -265.278 Base-Backbone interact. energy: -0.722 local terms energy: -315.046547 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -73.324 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1384.721014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.721014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.598595 (E_RNA) where: Base-Base interactions energy: -984.715 where: short stacking energy: -394.531 Base-Backbone interact. energy: -1.960 local terms energy: -398.923326 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -83.559 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -58.813 tors. eta vs tors. theta energy: -103.459 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1352.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.286692 (E_RNA) where: Base-Base interactions energy: -958.522 where: short stacking energy: -396.324 Base-Backbone interact. energy: -0.460 local terms energy: -396.305335 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -84.629 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -109.986 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1322.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.765992 (E_RNA) where: Base-Base interactions energy: -948.158 where: short stacking energy: -395.701 Base-Backbone interact. energy: -4.695 local terms energy: -370.913298 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -76.313 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -114.341 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1257.280589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.280589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.818660 (E_RNA) where: Base-Base interactions energy: -875.667 where: short stacking energy: -355.337 Base-Backbone interact. energy: -0.676 local terms energy: -383.475245 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -80.761 flat angles C4'-P-C4' energy: -84.601 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -105.509 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1181.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.876853 (E_RNA) where: Base-Base interactions energy: -821.544 where: short stacking energy: -344.993 Base-Backbone interact. energy: -0.844 local terms energy: -361.489137 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -56.018 tors. eta vs tors. theta energy: -90.061 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1161.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.256973 (E_RNA) where: Base-Base interactions energy: -818.383 where: short stacking energy: -336.786 Base-Backbone interact. energy: 1.091 local terms energy: -345.964943 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1109.303013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.303013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.496548 (E_RNA) where: Base-Base interactions energy: -773.139 where: short stacking energy: -317.138 Base-Backbone interact. energy: -1.537 local terms energy: -337.820010 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -72.695 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -76.285 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1051.557541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.557541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.969202 (E_RNA) where: Base-Base interactions energy: -734.830 where: short stacking energy: -315.647 Base-Backbone interact. energy: -0.606 local terms energy: -317.533326 where: bonds (distance) C4'-P energy: -59.879 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -77.393 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1015.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.304223 (E_RNA) where: Base-Base interactions energy: -699.566 where: short stacking energy: -285.209 Base-Backbone interact. energy: 1.302 local terms energy: -320.040110 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -71.281 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -991.967041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.967041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.042484 (E_RNA) where: Base-Base interactions energy: -702.214 where: short stacking energy: -271.677 Base-Backbone interact. energy: -0.285 local terms energy: -290.542966 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1410.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.396361 (E_RNA) where: Base-Base interactions energy: -986.045 where: short stacking energy: -421.307 Base-Backbone interact. energy: -1.678 local terms energy: -424.673486 where: bonds (distance) C4'-P energy: -79.970 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -96.045 flat angles P-C4'-P energy: -59.543 tors. eta vs tors. theta energy: -111.652 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1349.733727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.733727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.608479 (E_RNA) where: Base-Base interactions energy: -965.907 where: short stacking energy: -402.203 Base-Backbone interact. energy: -0.980 local terms energy: -383.721743 where: bonds (distance) C4'-P energy: -64.437 bonds (distance) P-C4' energy: -70.114 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -110.791 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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1327.446268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.446268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.007367 (E_RNA) where: Base-Base interactions energy: -928.932 where: short stacking energy: -387.067 Base-Backbone interact. energy: -3.681 local terms energy: -396.394084 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -87.055 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -112.703 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1249.075362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.075362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.507559 (E_RNA) where: Base-Base interactions energy: -889.901 where: short stacking energy: -364.166 Base-Backbone interact. energy: -1.177 local terms energy: -360.429317 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: -99.824 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1177.819532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.819532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.854123 (E_RNA) where: Base-Base interactions energy: -835.586 where: short stacking energy: -341.357 Base-Backbone interact. energy: -1.275 local terms energy: -343.992486 where: bonds (distance) C4'-P energy: -66.055 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -56.088 tors. eta vs tors. theta energy: -91.548 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1139.027038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.027038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.220327 (E_RNA) where: Base-Base interactions energy: -797.407 where: short stacking energy: -317.026 Base-Backbone interact. energy: 3.753 local terms energy: -346.567209 where: bonds (distance) C4'-P energy: -75.509 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -80.547 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -76.762 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1131.552580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.552580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.797821 (E_RNA) where: Base-Base interactions energy: -808.091 where: short stacking energy: -323.630 Base-Backbone interact. energy: -1.549 local terms energy: -324.157037 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -62.919 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -81.851 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1035.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.006967 (E_RNA) where: Base-Base interactions energy: -763.609 where: short stacking energy: -299.997 Base-Backbone interact. energy: 3.015 local terms energy: -276.412744 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -68.242 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1010.804563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.804563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.642262 (E_RNA) where: Base-Base interactions energy: -705.293 where: short stacking energy: -284.436 Base-Backbone interact. energy: -0.599 local terms energy: -306.750476 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -947.066301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.650875 (E_RNA) where: Base-Base interactions energy: -667.808 where: short stacking energy: -265.635 Base-Backbone interact. energy: -1.089 local terms energy: -281.753918 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -73.641 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -61.914 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1389.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.974067 (E_RNA) where: Base-Base interactions energy: -970.803 where: short stacking energy: -418.247 Base-Backbone interact. energy: -1.376 local terms energy: -420.795347 where: bonds (distance) C4'-P energy: -77.150 bonds (distance) P-C4' energy: -79.244 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -120.586 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1366.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.917483 (E_RNA) where: Base-Base interactions energy: -974.379 where: short stacking energy: -403.957 Base-Backbone interact. energy: -1.156 local terms energy: -392.381738 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -83.682 flat angles P-C4'-P energy: -59.367 tors. eta vs tors. theta energy: -104.717 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1307.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.833187 (E_RNA) where: Base-Base interactions energy: -917.848 where: short stacking energy: -374.844 Base-Backbone interact. energy: 0.307 local terms energy: -391.292670 where: bonds (distance) C4'-P energy: -77.494 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -80.445 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -106.756 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1219.446792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.446792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.747099 (E_RNA) where: Base-Base interactions energy: -865.658 where: short stacking energy: -353.538 Base-Backbone interact. energy: -0.178 local terms energy: -356.911482 where: bonds (distance) C4'-P energy: -63.629 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -76.525 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -86.119 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1216.587280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.587280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.407290 (E_RNA) where: Base-Base interactions energy: -864.175 where: short stacking energy: -354.604 Base-Backbone interact. energy: 0.427 local terms energy: -355.659674 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -76.668 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -96.852 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1164.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.248767 (E_RNA) where: Base-Base interactions energy: -831.135 where: short stacking energy: -337.277 Base-Backbone interact. energy: -0.931 local terms energy: -335.183101 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -89.211 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1095.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.341319 (E_RNA) where: Base-Base interactions energy: -785.139 where: short stacking energy: -325.230 Base-Backbone interact. energy: 0.076 local terms energy: -312.277988 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -77.761 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1048.407639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.407639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.599883 (E_RNA) where: Base-Base interactions energy: -739.111 where: short stacking energy: -313.138 Base-Backbone interact. energy: 1.990 local terms energy: -314.479110 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: 3.192 (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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -988.424412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.424412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.617415 (E_RNA) where: Base-Base interactions energy: -693.035 where: short stacking energy: -276.609 Base-Backbone interact. energy: -0.422 local terms energy: -298.160532 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: 3.193 (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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -969.438314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.438314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.177803 (E_RNA) where: Base-Base interactions energy: -700.730 where: short stacking energy: -286.193 Base-Backbone interact. energy: -1.374 local terms energy: -269.073902 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -54.710 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1405.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.294304 (E_RNA) where: Base-Base interactions energy: -1010.690 where: short stacking energy: -398.844 Base-Backbone interact. energy: 0.861 local terms energy: -397.465056 where: bonds (distance) C4'-P energy: -80.473 bonds (distance) P-C4' energy: -69.195 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -105.886 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1365.441571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.441571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.797438 (E_RNA) where: Base-Base interactions energy: -977.125 where: short stacking energy: -414.121 Base-Backbone interact. energy: -1.798 local terms energy: -388.874511 where: bonds (distance) C4'-P energy: -76.949 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -53.088 tors. eta vs tors. theta energy: -106.215 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1306.480417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.610585 (E_RNA) where: Base-Base interactions energy: -912.153 where: short stacking energy: -390.665 Base-Backbone interact. energy: -1.640 local terms energy: -393.818401 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -78.653 flat angles C4'-P-C4' energy: -88.117 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -110.797 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1233.046485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.046485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.550705 (E_RNA) where: Base-Base interactions energy: -873.624 where: short stacking energy: -365.681 Base-Backbone interact. energy: -2.008 local terms energy: -360.918505 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -87.740 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: 3.504 (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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1174.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.224138 (E_RNA) where: Base-Base interactions energy: -851.872 where: short stacking energy: -347.629 Base-Backbone interact. energy: -1.467 local terms energy: -323.885862 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -80.654 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -90.766 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1148.037056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.037056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.460625 (E_RNA) where: Base-Base interactions energy: -813.466 where: short stacking energy: -322.854 Base-Backbone interact. energy: 0.074 local terms energy: -336.068403 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -84.764 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1175.294252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.294252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.081826 (E_RNA) where: Base-Base interactions energy: -835.901 where: short stacking energy: -346.527 Base-Backbone interact. energy: -1.049 local terms energy: -341.131875 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -84.969 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -87.990 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1061.457759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.457759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.489494 (E_RNA) where: Base-Base interactions energy: -734.776 where: short stacking energy: -318.008 Base-Backbone interact. energy: 0.319 local terms energy: -330.032538 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -78.387 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1008.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.636558 (E_RNA) where: Base-Base interactions energy: -719.319 where: short stacking energy: -292.455 Base-Backbone interact. energy: -1.673 local terms energy: -290.644393 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -955.721262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.721262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.099626 (E_RNA) where: Base-Base interactions energy: -673.244 where: short stacking energy: -271.053 Base-Backbone interact. energy: -2.196 local terms energy: -281.659843 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1401.013662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.013662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.001640 (E_RNA) where: Base-Base interactions energy: -999.279 where: short stacking energy: -414.149 Base-Backbone interact. energy: -2.768 local terms energy: -399.955432 where: bonds (distance) C4'-P energy: -79.306 bonds (distance) P-C4' energy: -71.275 flat angles C4'-P-C4' energy: -88.390 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -107.023 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1338.121337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.121337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.203497 (E_RNA) where: Base-Base interactions energy: -962.441 where: short stacking energy: -408.766 Base-Backbone interact. energy: -0.025 local terms energy: -377.737375 where: bonds (distance) C4'-P energy: -69.896 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -82.642 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -102.987 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1326.201759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.201759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.132680 (E_RNA) where: Base-Base interactions energy: -942.618 where: short stacking energy: -393.283 Base-Backbone interact. energy: -2.470 local terms energy: -382.045431 where: bonds (distance) C4'-P energy: -73.363 bonds (distance) P-C4' energy: -72.920 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -106.311 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1224.080741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.080741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.623369 (E_RNA) where: Base-Base interactions energy: -884.695 where: short stacking energy: -352.693 Base-Backbone interact. energy: 1.569 local terms energy: -344.496836 where: bonds (distance) C4'-P energy: -67.031 bonds (distance) P-C4' energy: -58.952 flat angles C4'-P-C4' energy: -78.993 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1189.019334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.019334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.589732 (E_RNA) where: Base-Base interactions energy: -834.582 where: short stacking energy: -342.224 Base-Backbone interact. energy: 0.361 local terms energy: -356.369466 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -76.864 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1162.542348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.542348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.887368 (E_RNA) where: Base-Base interactions energy: -836.561 where: short stacking energy: -342.940 Base-Backbone interact. energy: -1.369 local terms energy: -326.956945 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -55.211 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1124.290759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.290759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.557093 (E_RNA) where: Base-Base interactions energy: -817.838 where: short stacking energy: -331.562 Base-Backbone interact. energy: -2.152 local terms energy: -306.566652 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -79.167 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1017.707363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.707363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.495481 (E_RNA) where: Base-Base interactions energy: -716.044 where: short stacking energy: -283.396 Base-Backbone interact. energy: 1.238 local terms energy: -304.689477 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -75.602 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1000.726353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.726353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.023467 (E_RNA) where: Base-Base interactions energy: -706.056 where: short stacking energy: -295.817 Base-Backbone interact. energy: 0.243 local terms energy: -298.210258 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -72.953 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -983.232076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.232076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.518278 (E_RNA) where: Base-Base interactions energy: -683.565 where: short stacking energy: -270.000 Base-Backbone interact. energy: -2.445 local terms energy: -299.508497 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -66.952 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1395.061493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.061493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.406362 (E_RNA) where: Base-Base interactions energy: -1001.558 where: short stacking energy: -417.349 Base-Backbone interact. energy: -2.246 local terms energy: -392.602308 where: bonds (distance) C4'-P energy: -70.237 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -90.094 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -103.316 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1335.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.310083 (E_RNA) where: Base-Base interactions energy: -945.125 where: short stacking energy: -395.999 Base-Backbone interact. energy: 2.409 local terms energy: -395.593440 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -76.960 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -62.396 tors. eta vs tors. theta energy: -104.981 Dist. restrs. and SS energy: 2.689 (S_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: 188 Temperature: 1.000000 Total energy: -1318.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.731650 (E_RNA) where: Base-Base interactions energy: -928.547 where: short stacking energy: -390.410 Base-Backbone interact. energy: 1.198 local terms energy: -393.382749 where: bonds (distance) C4'-P energy: -73.969 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -85.895 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -111.805 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1214.157080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.157080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.740198 (E_RNA) where: Base-Base interactions energy: -851.428 where: short stacking energy: -339.142 Base-Backbone interact. energy: 3.502 local terms energy: -369.814605 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -62.523 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: 3.583 (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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1205.037778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.037778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.800301 (E_RNA) where: Base-Base interactions energy: -878.733 where: short stacking energy: -352.171 Base-Backbone interact. energy: -1.627 local terms energy: -327.440905 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -82.902 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -84.099 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1161.582161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.582161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.842967 (E_RNA) where: Base-Base interactions energy: -830.173 where: short stacking energy: -349.269 Base-Backbone interact. energy: -1.835 local terms energy: -331.835554 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -93.407 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1083.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.854022 (E_RNA) where: Base-Base interactions energy: -770.276 where: short stacking energy: -325.005 Base-Backbone interact. energy: -0.754 local terms energy: -314.823765 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -88.926 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1004.041926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.041926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.515567 (E_RNA) where: Base-Base interactions energy: -702.530 where: short stacking energy: -280.296 Base-Backbone interact. energy: -1.716 local terms energy: -302.270036 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -981.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.035993 (E_RNA) where: Base-Base interactions energy: -700.594 where: short stacking energy: -284.521 Base-Backbone interact. energy: 1.462 local terms energy: -283.903779 where: bonds (distance) C4'-P energy: -69.474 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -64.869 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -972.431570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.431570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.203470 (E_RNA) where: Base-Base interactions energy: -696.931 where: short stacking energy: -281.990 Base-Backbone interact. energy: -0.729 local terms energy: -276.542893 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1399.590990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.590990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.452122 (E_RNA) where: Base-Base interactions energy: -1011.688 where: short stacking energy: -412.563 Base-Backbone interact. energy: 2.158 local terms energy: -390.921610 where: bonds (distance) C4'-P energy: -68.821 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -57.857 tors. eta vs tors. theta energy: -111.502 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1338.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.130880 (E_RNA) where: Base-Base interactions energy: -939.581 where: short stacking energy: -382.775 Base-Backbone interact. energy: -1.830 local terms energy: -398.719884 where: bonds (distance) C4'-P energy: -68.039 bonds (distance) P-C4' energy: -83.160 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -105.072 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: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1311.689388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.689388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.678297 (E_RNA) where: Base-Base interactions energy: -939.944 where: short stacking energy: -370.110 Base-Backbone interact. energy: -1.467 local terms energy: -373.267517 where: bonds (distance) C4'-P energy: -74.668 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -63.542 tors. eta vs tors. theta energy: -95.775 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1258.100539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.848767 (E_RNA) where: Base-Base interactions energy: -884.508 where: short stacking energy: -349.205 Base-Backbone interact. energy: 0.387 local terms energy: -375.727591 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -77.425 flat angles C4'-P-C4' energy: -77.065 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -95.344 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: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1204.076390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.076390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.078680 (E_RNA) where: Base-Base interactions energy: -856.910 where: short stacking energy: -359.158 Base-Backbone interact. energy: 0.413 local terms energy: -350.581967 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -88.381 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1150.332532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.332532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.652925 (E_RNA) where: Base-Base interactions energy: -825.516 where: short stacking energy: -329.761 Base-Backbone interact. energy: 1.347 local terms energy: -327.483925 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -80.769 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1152.364947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.364947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.764818 (E_RNA) where: Base-Base interactions energy: -806.976 where: short stacking energy: -333.204 Base-Backbone interact. energy: -2.153 local terms energy: -345.635905 where: bonds (distance) C4'-P energy: -65.117 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -80.006 flat angles P-C4'-P energy: -51.366 tors. eta vs tors. theta energy: -85.282 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -995.857396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.857396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.435720 (E_RNA) where: Base-Base interactions energy: -682.497 where: short stacking energy: -275.952 Base-Backbone interact. energy: -0.158 local terms energy: -316.780965 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -75.378 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 3.578 (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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1000.342710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.342710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.898693 (E_RNA) where: Base-Base interactions energy: -709.604 where: short stacking energy: -277.237 Base-Backbone interact. energy: -1.766 local terms energy: -290.528868 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -63.785 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -924.948262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.948262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.064205 (E_RNA) where: Base-Base interactions energy: -670.261 where: short stacking energy: -257.070 Base-Backbone interact. energy: 2.192 local terms energy: -259.994825 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1391.613540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.613540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.241914 (E_RNA) where: Base-Base interactions energy: -993.076 where: short stacking energy: -418.956 Base-Backbone interact. energy: 4.112 local terms energy: -404.277942 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -74.054 flat angles C4'-P-C4' energy: -92.851 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -109.920 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1339.828380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.828380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.768710 (E_RNA) where: Base-Base interactions energy: -951.315 where: short stacking energy: -392.314 Base-Backbone interact. energy: -1.346 local terms energy: -389.107906 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -78.871 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -110.464 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1317.342779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.342779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.597129 (E_RNA) where: Base-Base interactions energy: -931.440 where: short stacking energy: -378.307 Base-Backbone interact. energy: -0.253 local terms energy: -387.904019 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -102.986 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1275.656609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.656609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.380370 (E_RNA) where: Base-Base interactions energy: -914.699 where: short stacking energy: -370.191 Base-Backbone interact. energy: -2.162 local terms energy: -362.519285 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -81.925 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -110.464 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1193.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.898302 (E_RNA) where: Base-Base interactions energy: -863.503 where: short stacking energy: -371.957 Base-Backbone interact. energy: -0.581 local terms energy: -332.814453 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -72.202 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -91.648 Dist. restrs. and SS energy: 3.056 (S_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: 190 Temperature: 1.150000 Total energy: -1134.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.665674 (E_RNA) where: Base-Base interactions energy: -790.774 where: short stacking energy: -337.691 Base-Backbone interact. energy: -0.845 local terms energy: -344.046282 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1138.846677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.466335 (E_RNA) where: Base-Base interactions energy: -794.336 where: short stacking energy: -321.489 Base-Backbone interact. energy: 0.444 local terms energy: -347.574629 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -76.554 flat angles C4'-P-C4' energy: -72.607 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -90.500 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1030.368752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.368752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.012399 (E_RNA) where: Base-Base interactions energy: -736.828 where: short stacking energy: -313.944 Base-Backbone interact. energy: -0.683 local terms energy: -294.501751 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -73.060 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1020.811210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.811210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.942773 (E_RNA) where: Base-Base interactions energy: -742.281 where: short stacking energy: -277.554 Base-Backbone interact. energy: 0.656 local terms energy: -280.318326 where: bonds (distance) C4'-P energy: -58.557 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -969.663491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.663491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.263564 (E_RNA) where: Base-Base interactions energy: -684.163 where: short stacking energy: -256.565 Base-Backbone interact. energy: -0.624 local terms energy: -287.476609 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -74.955 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -60.826 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1399.052718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.052718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.965334 (E_RNA) where: Base-Base interactions energy: -1003.352 where: short stacking energy: -409.489 Base-Backbone interact. energy: -4.249 local terms energy: -392.364384 where: bonds (distance) C4'-P energy: -77.589 bonds (distance) P-C4' energy: -72.349 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -113.748 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1343.859456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.859456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.878797 (E_RNA) where: Base-Base interactions energy: -930.088 where: short stacking energy: -398.619 Base-Backbone interact. energy: -2.983 local terms energy: -411.807067 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -77.570 flat angles C4'-P-C4' energy: -87.116 flat angles P-C4'-P energy: -62.597 tors. eta vs tors. theta energy: -111.861 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1295.891879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.891879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.755123 (E_RNA) where: Base-Base interactions energy: -931.424 where: short stacking energy: -362.241 Base-Backbone interact. energy: 1.603 local terms energy: -367.934652 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -77.726 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -94.203 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1274.390867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.390867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.992319 (E_RNA) where: Base-Base interactions energy: -890.128 where: short stacking energy: -364.216 Base-Backbone interact. energy: -0.686 local terms energy: -385.178191 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -103.532 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1179.485038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.485038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.971522 (E_RNA) where: Base-Base interactions energy: -828.623 where: short stacking energy: -336.114 Base-Backbone interact. energy: -3.708 local terms energy: -351.640334 where: bonds (distance) C4'-P energy: -62.609 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -89.474 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1151.967715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.967715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.728257 (E_RNA) where: Base-Base interactions energy: -795.549 where: short stacking energy: -331.305 Base-Backbone interact. energy: -1.567 local terms energy: -357.612085 where: bonds (distance) C4'-P energy: -70.466 bonds (distance) P-C4' energy: -64.624 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -54.865 tors. eta vs tors. theta energy: -92.039 Dist. restrs. and SS energy: 2.761 (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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1120.594872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.594872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.106915 (E_RNA) where: Base-Base interactions energy: -784.130 where: short stacking energy: -326.201 Base-Backbone interact. energy: -0.890 local terms energy: -339.086246 where: bonds (distance) C4'-P energy: -71.756 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -82.842 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1048.388002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.388002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.289293 (E_RNA) where: Base-Base interactions energy: -755.455 where: short stacking energy: -278.982 Base-Backbone interact. energy: 0.271 local terms energy: -298.104392 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -72.311 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -978.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.844672 (E_RNA) where: Base-Base interactions energy: -689.728 where: short stacking energy: -258.275 Base-Backbone interact. energy: -2.772 local terms energy: -289.344043 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -66.843 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 3.036 (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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -921.180595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.180595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.586281 (E_RNA) where: Base-Base interactions energy: -648.955 where: short stacking energy: -264.822 Base-Backbone interact. energy: 0.896 local terms energy: -275.527217 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -47.538 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1400.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.074166 (E_RNA) where: Base-Base interactions energy: -992.478 where: short stacking energy: -403.585 Base-Backbone interact. energy: -2.586 local terms energy: -407.010948 where: bonds (distance) C4'-P energy: -75.283 bonds (distance) P-C4' energy: -83.714 flat angles C4'-P-C4' energy: -87.556 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -103.288 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1351.035451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.035451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.152966 (E_RNA) where: Base-Base interactions energy: -946.274 where: short stacking energy: -413.186 Base-Backbone interact. energy: -0.806 local terms energy: -406.073253 where: bonds (distance) C4'-P energy: -69.245 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -120.386 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1279.325128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.325128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.281040 (E_RNA) where: Base-Base interactions energy: -892.114 where: short stacking energy: -367.826 Base-Backbone interact. energy: -2.242 local terms energy: -388.924316 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -76.925 flat angles C4'-P-C4' energy: -79.123 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -102.793 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1278.398992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.398992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.128257 (E_RNA) where: Base-Base interactions energy: -922.013 where: short stacking energy: -360.717 Base-Backbone interact. energy: -0.979 local terms energy: -358.136345 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -94.730 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1198.137321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.137321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.636592 (E_RNA) where: Base-Base interactions energy: -866.416 where: short stacking energy: -349.167 Base-Backbone interact. energy: 0.292 local terms energy: -334.513568 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -66.305 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -81.745 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1153.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.501505 (E_RNA) where: Base-Base interactions energy: -819.161 where: short stacking energy: -334.799 Base-Backbone interact. energy: -1.965 local terms energy: -335.375738 where: bonds (distance) C4'-P energy: -66.778 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -85.806 Dist. restrs. and SS energy: 3.029 (S_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: 192 Temperature: 1.200000 Total energy: -1106.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.583036 (E_RNA) where: Base-Base interactions energy: -785.743 where: short stacking energy: -307.702 Base-Backbone interact. energy: -0.280 local terms energy: -322.560026 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1042.274474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.830371 (E_RNA) where: Base-Base interactions energy: -732.098 where: short stacking energy: -300.825 Base-Backbone interact. energy: -1.696 local terms energy: -311.036703 where: bonds (distance) C4'-P energy: -66.328 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -73.825 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -77.739 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -989.158540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.158540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.924390 (E_RNA) where: Base-Base interactions energy: -695.656 where: short stacking energy: -293.975 Base-Backbone interact. energy: -2.742 local terms energy: -293.526082 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -66.463 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -905.279956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.279956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.958406 (E_RNA) where: Base-Base interactions energy: -633.695 where: short stacking energy: -247.826 Base-Backbone interact. energy: -1.162 local terms energy: -272.101585 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1404.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.042414 (E_RNA) where: Base-Base interactions energy: -994.912 where: short stacking energy: -405.093 Base-Backbone interact. energy: -1.403 local terms energy: -409.727335 where: bonds (distance) C4'-P energy: -86.038 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -88.557 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1357.879358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.333695 (E_RNA) where: Base-Base interactions energy: -960.575 where: short stacking energy: -411.816 Base-Backbone interact. energy: -1.915 local terms energy: -396.843925 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -81.151 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -108.987 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1285.609168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.609168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.013646 (E_RNA) where: Base-Base interactions energy: -920.640 where: short stacking energy: -390.862 Base-Backbone interact. energy: 1.623 local terms energy: -368.996578 where: bonds (distance) C4'-P energy: -56.365 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -106.872 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1298.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.093058 (E_RNA) where: Base-Base interactions energy: -935.292 where: short stacking energy: -361.891 Base-Backbone interact. energy: -1.535 local terms energy: -364.265314 where: bonds (distance) C4'-P energy: -74.156 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -80.051 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -90.501 Dist. restrs. and SS energy: 2.917 (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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1205.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.693457 (E_RNA) where: Base-Base interactions energy: -841.138 where: short stacking energy: -365.557 Base-Backbone interact. energy: -1.267 local terms energy: -366.288942 where: bonds (distance) C4'-P energy: -64.252 bonds (distance) P-C4' energy: -62.666 flat angles C4'-P-C4' energy: -85.421 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -100.750 Dist. restrs. and SS energy: 3.001 (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: 193 Temperature: 1.150000 Total energy: -1125.260071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.260071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.044848 (E_RNA) where: Base-Base interactions energy: -804.574 where: short stacking energy: -327.444 Base-Backbone interact. energy: -0.096 local terms energy: -322.375365 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -81.794 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1118.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.918052 (E_RNA) where: Base-Base interactions energy: -785.981 where: short stacking energy: -328.135 Base-Backbone interact. energy: -1.609 local terms energy: -334.327766 where: bonds (distance) C4'-P energy: -67.381 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -83.260 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1066.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.533279 (E_RNA) where: Base-Base interactions energy: -743.035 where: short stacking energy: -302.963 Base-Backbone interact. energy: 0.835 local terms energy: -327.333817 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 3.179 (S_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: 193 Temperature: 1.300000 Total energy: -981.223124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.223124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.873452 (E_RNA) where: Base-Base interactions energy: -672.764 where: short stacking energy: -286.956 Base-Backbone interact. energy: 0.088 local terms energy: -313.197107 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -65.504 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -921.729095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.729095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.449961 (E_RNA) where: Base-Base interactions energy: -644.345 where: short stacking energy: -267.402 Base-Backbone interact. energy: 0.146 local terms energy: -280.250739 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1368.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.531124 (E_RNA) where: Base-Base interactions energy: -969.707 where: short stacking energy: -415.334 Base-Backbone interact. energy: -1.873 local terms energy: -398.951366 where: bonds (distance) C4'-P energy: -69.036 bonds (distance) P-C4' energy: -84.431 flat angles C4'-P-C4' energy: -82.038 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -114.964 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1375.652053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.235816 (E_RNA) where: Base-Base interactions energy: -991.855 where: short stacking energy: -403.849 Base-Backbone interact. energy: -2.552 local terms energy: -382.828568 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -82.709 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -114.265 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1333.361726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.361726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.532221 (E_RNA) where: Base-Base interactions energy: -966.505 where: short stacking energy: -398.207 Base-Backbone interact. energy: -1.891 local terms energy: -367.135956 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -101.936 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1297.301356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.301356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.480894 (E_RNA) where: Base-Base interactions energy: -915.816 where: short stacking energy: -384.353 Base-Backbone interact. energy: -1.021 local terms energy: -381.642978 where: bonds (distance) C4'-P energy: -73.150 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -109.775 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1205.382291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.382291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.715701 (E_RNA) where: Base-Base interactions energy: -844.330 where: short stacking energy: -347.391 Base-Backbone interact. energy: -1.213 local terms energy: -363.172919 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -95.927 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1133.002277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.002277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.109470 (E_RNA) where: Base-Base interactions energy: -788.039 where: short stacking energy: -337.612 Base-Backbone interact. energy: -0.005 local terms energy: -347.065323 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -71.721 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -84.788 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1118.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.648193 (E_RNA) where: Base-Base interactions energy: -778.098 where: short stacking energy: -324.795 Base-Backbone interact. energy: -1.738 local terms energy: -340.812440 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -74.074 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -85.641 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1039.609370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.609370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.754856 (E_RNA) where: Base-Base interactions energy: -730.834 where: short stacking energy: -305.982 Base-Backbone interact. energy: -0.951 local terms energy: -309.970223 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -72.355 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1005.745011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.745011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.843667 (E_RNA) where: Base-Base interactions energy: -705.192 where: short stacking energy: -284.701 Base-Backbone interact. energy: -1.898 local terms energy: -301.753608 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -64.758 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -73.548 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -895.763568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.763568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.522087 (E_RNA) where: Base-Base interactions energy: -635.012 where: short stacking energy: -265.673 Base-Backbone interact. energy: 6.240 local terms energy: -269.749948 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1385.211569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.211569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.539266 (E_RNA) where: Base-Base interactions energy: -977.902 where: short stacking energy: -411.461 Base-Backbone interact. energy: -5.319 local terms energy: -403.318210 where: bonds (distance) C4'-P energy: -74.156 bonds (distance) P-C4' energy: -81.078 flat angles C4'-P-C4' energy: -83.146 flat angles P-C4'-P energy: -52.518 tors. eta vs tors. theta energy: -112.419 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1362.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.780690 (E_RNA) where: Base-Base interactions energy: -982.543 where: short stacking energy: -374.006 Base-Backbone interact. energy: -3.625 local terms energy: -378.612819 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -84.157 flat angles P-C4'-P energy: -61.664 tors. eta vs tors. theta energy: -94.335 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1347.525160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.525160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.584805 (E_RNA) where: Base-Base interactions energy: -952.934 where: short stacking energy: -395.121 Base-Backbone interact. energy: 1.450 local terms energy: -398.100234 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -86.012 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -106.384 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1298.294973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.294973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.473016 (E_RNA) where: Base-Base interactions energy: -929.566 where: short stacking energy: -377.828 Base-Backbone interact. energy: -0.707 local terms energy: -370.200036 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -81.465 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -107.150 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1193.977675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.977675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.603818 (E_RNA) where: Base-Base interactions energy: -839.348 where: short stacking energy: -339.737 Base-Backbone interact. energy: -2.006 local terms energy: -357.249874 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -81.382 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -89.944 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1138.767361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.767361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.533389 (E_RNA) where: Base-Base interactions energy: -797.335 where: short stacking energy: -356.129 Base-Backbone interact. energy: 6.092 local terms energy: -351.290663 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -77.072 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -93.308 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1122.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.301523 (E_RNA) where: Base-Base interactions energy: -778.156 where: short stacking energy: -308.628 Base-Backbone interact. energy: -2.208 local terms energy: -343.937556 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -77.142 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -84.317 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1059.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.624391 (E_RNA) where: Base-Base interactions energy: -733.675 where: short stacking energy: -292.368 Base-Backbone interact. energy: -2.260 local terms energy: -327.689275 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 3.804 (S_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: 195 Temperature: 1.300000 Total energy: -967.713966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.713966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.168322 (E_RNA) where: Base-Base interactions energy: -686.624 where: short stacking energy: -279.005 Base-Backbone interact. energy: -2.172 local terms energy: -282.372928 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -59.087 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -968.902595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.902595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.080095 (E_RNA) where: Base-Base interactions energy: -675.380 where: short stacking energy: -289.932 Base-Backbone interact. energy: -1.479 local terms energy: -294.221975 where: bonds (distance) C4'-P energy: -72.544 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1360.676756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.676756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.467070 (E_RNA) where: Base-Base interactions energy: -971.703 where: short stacking energy: -382.733 Base-Backbone interact. energy: 0.613 local terms energy: -391.377192 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -92.031 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1329.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.674984 (E_RNA) where: Base-Base interactions energy: -959.002 where: short stacking energy: -394.088 Base-Backbone interact. energy: -1.690 local terms energy: -370.982775 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -76.321 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -110.373 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1364.313770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.313770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.016160 (E_RNA) where: Base-Base interactions energy: -980.901 where: short stacking energy: -406.102 Base-Backbone interact. energy: 1.668 local terms energy: -385.783534 where: bonds (distance) C4'-P energy: -71.277 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -76.416 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -111.128 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1302.849103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.849103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.259000 (E_RNA) where: Base-Base interactions energy: -937.827 where: short stacking energy: -378.146 Base-Backbone interact. energy: -0.756 local terms energy: -366.675421 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -77.648 flat angles C4'-P-C4' energy: -78.022 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -102.045 Dist. restrs. and SS energy: 2.410 (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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1166.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.117739 (E_RNA) where: Base-Base interactions energy: -827.694 where: short stacking energy: -354.912 Base-Backbone interact. energy: -1.351 local terms energy: -340.072449 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -92.680 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1127.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.817049 (E_RNA) where: Base-Base interactions energy: -785.689 where: short stacking energy: -317.876 Base-Backbone interact. energy: -2.329 local terms energy: -342.798939 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 3.127 (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: 196 Temperature: 1.200000 Total energy: -1061.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.106589 (E_RNA) where: Base-Base interactions energy: -761.072 where: short stacking energy: -302.215 Base-Backbone interact. energy: 0.327 local terms energy: -302.361192 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: 1.969 (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: 196 Temperature: 1.250000 Total energy: -1071.559530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.559530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.744630 (E_RNA) where: Base-Base interactions energy: -763.502 where: short stacking energy: -300.935 Base-Backbone interact. energy: -1.653 local terms energy: -308.589792 where: bonds (distance) C4'-P energy: -69.746 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -76.308 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1008.198168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.198168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.333084 (E_RNA) where: Base-Base interactions energy: -723.165 where: short stacking energy: -293.495 Base-Backbone interact. energy: 5.445 local terms energy: -291.612699 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -75.489 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -963.300190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.300190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.200153 (E_RNA) where: Base-Base interactions energy: -692.752 where: short stacking energy: -275.385 Base-Backbone interact. energy: 0.793 local terms energy: -272.241154 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -70.535 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1372.362637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.362637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.751709 (E_RNA) where: Base-Base interactions energy: -989.988 where: short stacking energy: -416.146 Base-Backbone interact. energy: -0.473 local terms energy: -384.290318 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -60.973 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1372.095096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.095096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.745081 (E_RNA) where: Base-Base interactions energy: -972.107 where: short stacking energy: -419.416 Base-Backbone interact. energy: 0.378 local terms energy: -402.016640 where: bonds (distance) C4'-P energy: -80.878 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -111.630 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1337.288870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.288870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.573742 (E_RNA) where: Base-Base interactions energy: -957.653 where: short stacking energy: -392.794 Base-Backbone interact. energy: -2.400 local terms energy: -379.520046 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -71.400 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -120.271 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1303.432044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.432044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.681088 (E_RNA) where: Base-Base interactions energy: -935.495 where: short stacking energy: -382.165 Base-Backbone interact. energy: -1.576 local terms energy: -368.609591 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -98.443 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: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1179.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.761631 (E_RNA) where: Base-Base interactions energy: -856.185 where: short stacking energy: -363.146 Base-Backbone interact. energy: -2.954 local terms energy: -323.622851 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -80.324 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -93.006 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1195.488897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.488897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.066801 (E_RNA) where: Base-Base interactions energy: -852.412 where: short stacking energy: -354.728 Base-Backbone interact. energy: -2.587 local terms energy: -344.068366 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -99.954 Dist. restrs. and SS energy: 3.578 (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: 197 Temperature: 1.200000 Total energy: -1066.754367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.754367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.865995 (E_RNA) where: Base-Base interactions energy: -716.509 where: short stacking energy: -303.886 Base-Backbone interact. energy: -1.204 local terms energy: -350.153223 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -81.857 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1085.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.978928 (E_RNA) where: Base-Base interactions energy: -765.164 where: short stacking energy: -296.056 Base-Backbone interact. energy: -1.792 local terms energy: -320.023762 where: bonds (distance) C4'-P energy: -61.015 bonds (distance) P-C4' energy: -65.712 flat angles C4'-P-C4' energy: -71.444 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -73.639 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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1015.405558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.405558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.268981 (E_RNA) where: Base-Base interactions energy: -711.109 where: short stacking energy: -297.024 Base-Backbone interact. energy: -2.606 local terms energy: -303.554028 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -74.063 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -953.483270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.483270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.235888 (E_RNA) where: Base-Base interactions energy: -670.360 where: short stacking energy: -258.826 Base-Backbone interact. energy: -0.505 local terms energy: -283.370991 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1368.293607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.893811 (E_RNA) where: Base-Base interactions energy: -978.843 where: short stacking energy: -401.733 Base-Backbone interact. energy: 1.247 local terms energy: -393.297784 where: bonds (distance) C4'-P energy: -77.068 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -59.621 tors. eta vs tors. theta energy: -104.697 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1361.012182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.012182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.643978 (E_RNA) where: Base-Base interactions energy: -963.885 where: short stacking energy: -408.280 Base-Backbone interact. energy: 0.273 local terms energy: -399.032031 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -79.265 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -110.986 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1335.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.360504 (E_RNA) where: Base-Base interactions energy: -950.160 where: short stacking energy: -384.255 Base-Backbone interact. energy: -1.923 local terms energy: -385.277159 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -74.072 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -107.235 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1297.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.999885 (E_RNA) where: Base-Base interactions energy: -921.359 where: short stacking energy: -376.249 Base-Backbone interact. energy: -1.895 local terms energy: -376.745536 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -75.758 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -100.075 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1164.579734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.579734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.414168 (E_RNA) where: Base-Base interactions energy: -823.758 where: short stacking energy: -332.484 Base-Backbone interact. energy: 3.069 local terms energy: -346.725260 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -76.145 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -89.212 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1177.473890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.618156 (E_RNA) where: Base-Base interactions energy: -817.926 where: short stacking energy: -352.602 Base-Backbone interact. energy: 0.132 local terms energy: -364.824021 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -70.809 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -99.012 Dist. restrs. and SS energy: 5.144 (S_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: 198 Temperature: 1.200000 Total energy: -1088.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.431634 (E_RNA) where: Base-Base interactions energy: -780.732 where: short stacking energy: -315.039 Base-Backbone interact. energy: 0.486 local terms energy: -312.185031 where: bonds (distance) C4'-P energy: -65.875 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -76.291 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1045.398387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.398387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.318546 (E_RNA) where: Base-Base interactions energy: -731.908 where: short stacking energy: -308.042 Base-Backbone interact. energy: 0.172 local terms energy: -315.582656 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -88.600 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -990.267454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.267454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.632802 (E_RNA) where: Base-Base interactions energy: -698.259 where: short stacking energy: -273.106 Base-Backbone interact. energy: 1.665 local terms energy: -295.039248 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -57.649 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -897.308689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.308689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.887745 (E_RNA) where: Base-Base interactions energy: -643.964 where: short stacking energy: -233.588 Base-Backbone interact. energy: 1.680 local terms energy: -256.604114 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -42.322 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1369.410234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.410234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.859966 (E_RNA) where: Base-Base interactions energy: -974.535 where: short stacking energy: -411.069 Base-Backbone interact. energy: -2.000 local terms energy: -395.325204 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -87.292 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -97.765 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1354.376170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.376170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.768836 (E_RNA) where: Base-Base interactions energy: -973.209 where: short stacking energy: -394.359 Base-Backbone interact. energy: -0.862 local terms energy: -381.698351 where: bonds (distance) C4'-P energy: -70.004 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -81.268 flat angles P-C4'-P energy: -54.935 tors. eta vs tors. theta energy: -105.446 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1350.664746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.664746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.260351 (E_RNA) where: Base-Base interactions energy: -975.734 where: short stacking energy: -397.955 Base-Backbone interact. energy: -0.917 local terms energy: -376.609603 where: bonds (distance) C4'-P energy: -66.296 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -101.940 Dist. restrs. and SS energy: 2.596 (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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1270.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.880322 (E_RNA) where: Base-Base interactions energy: -877.536 where: short stacking energy: -360.910 Base-Backbone interact. energy: -2.300 local terms energy: -394.044640 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -83.372 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -108.168 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1190.359048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.359048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.210810 (E_RNA) where: Base-Base interactions energy: -819.171 where: short stacking energy: -336.278 Base-Backbone interact. energy: -0.037 local terms energy: -376.002943 where: bonds (distance) C4'-P energy: -78.438 bonds (distance) P-C4' energy: -81.641 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -87.705 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1149.661786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.661786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.513445 (E_RNA) where: Base-Base interactions energy: -820.403 where: short stacking energy: -335.398 Base-Backbone interact. energy: 0.363 local terms energy: -332.473587 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -90.709 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1106.279209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.279209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.909877 (E_RNA) where: Base-Base interactions energy: -781.381 where: short stacking energy: -307.837 Base-Backbone interact. energy: -1.792 local terms energy: -324.736608 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1019.510258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.510258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.014156 (E_RNA) where: Base-Base interactions energy: -721.801 where: short stacking energy: -284.067 Base-Backbone interact. energy: -1.532 local terms energy: -297.681116 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -67.272 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1027.416271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.416271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.778600 (E_RNA) where: Base-Base interactions energy: -728.622 where: short stacking energy: -288.678 Base-Backbone interact. energy: 0.022 local terms energy: -300.179119 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -978.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.364667 (E_RNA) where: Base-Base interactions energy: -699.936 where: short stacking energy: -289.367 Base-Backbone interact. energy: 0.688 local terms energy: -282.116888 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -69.306 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1399.255043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.255043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.055831 (E_RNA) where: Base-Base interactions energy: -992.094 where: short stacking energy: -408.446 Base-Backbone interact. energy: -3.312 local terms energy: -404.648954 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -76.352 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -111.017 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1316.098413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.098413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.559786 (E_RNA) where: Base-Base interactions energy: -937.805 where: short stacking energy: -382.223 Base-Backbone interact. energy: -1.387 local terms energy: -378.367402 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -83.185 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -97.309 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1347.277511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.277511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.758995 (E_RNA) where: Base-Base interactions energy: -962.060 where: short stacking energy: -385.549 Base-Backbone interact. energy: 0.647 local terms energy: -387.346085 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -81.236 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -100.545 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1265.792922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.792922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.179160 (E_RNA) where: Base-Base interactions energy: -907.508 where: short stacking energy: -371.091 Base-Backbone interact. energy: 3.888 local terms energy: -364.558883 where: bonds (distance) C4'-P energy: -75.132 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -99.191 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1193.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.182694 (E_RNA) where: Base-Base interactions energy: -854.357 where: short stacking energy: -356.830 Base-Backbone interact. energy: 1.954 local terms energy: -344.780120 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -73.615 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1140.164755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.164755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.445022 (E_RNA) where: Base-Base interactions energy: -809.678 where: short stacking energy: -320.674 Base-Backbone interact. energy: -1.738 local terms energy: -332.028860 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -71.270 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1080.304283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.304283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.339178 (E_RNA) where: Base-Base interactions energy: -755.560 where: short stacking energy: -313.251 Base-Backbone interact. energy: 0.217 local terms energy: -327.995651 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -79.828 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -71.878 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: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1024.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.241973 (E_RNA) where: Base-Base interactions energy: -710.665 where: short stacking energy: -295.834 Base-Backbone interact. energy: -2.662 local terms energy: -313.915706 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -70.968 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1050.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.483432 (E_RNA) where: Base-Base interactions energy: -753.427 where: short stacking energy: -297.192 Base-Backbone interact. energy: 0.615 local terms energy: -298.671828 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -65.468 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -86.324 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -966.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.345827 (E_RNA) where: Base-Base interactions energy: -685.220 where: short stacking energy: -264.789 Base-Backbone interact. energy: -0.873 local terms energy: -282.253035 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -58.297 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1416.179987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.179987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.289837 (E_RNA) where: Base-Base interactions energy: -1002.189 where: short stacking energy: -410.639 Base-Backbone interact. energy: -2.400 local terms energy: -412.700099 where: bonds (distance) C4'-P energy: -76.903 bonds (distance) P-C4' energy: -77.085 flat angles C4'-P-C4' energy: -91.432 flat angles P-C4'-P energy: -50.877 tors. eta vs tors. theta energy: -116.403 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1358.597673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.597673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.717659 (E_RNA) where: Base-Base interactions energy: -959.086 where: short stacking energy: -396.576 Base-Backbone interact. energy: -3.559 local terms energy: -398.072986 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -65.715 flat angles C4'-P-C4' energy: -85.003 flat angles P-C4'-P energy: -60.209 tors. eta vs tors. theta energy: -114.317 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1295.900262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.310134 (E_RNA) where: Base-Base interactions energy: -926.299 where: short stacking energy: -379.513 Base-Backbone interact. energy: -1.709 local terms energy: -369.302189 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -82.873 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -103.491 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1257.541231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.541231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.594039 (E_RNA) where: Base-Base interactions energy: -905.565 where: short stacking energy: -363.585 Base-Backbone interact. energy: 0.578 local terms energy: -354.607772 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -95.734 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1174.425434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.425434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.951553 (E_RNA) where: Base-Base interactions energy: -828.052 where: short stacking energy: -337.825 Base-Backbone interact. energy: -1.261 local terms energy: -347.638580 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -79.625 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -99.111 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1149.621218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.621218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.308837 (E_RNA) where: Base-Base interactions energy: -828.278 where: short stacking energy: -323.022 Base-Backbone interact. energy: 0.866 local terms energy: -324.896872 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -79.183 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1124.171852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.171852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.737693 (E_RNA) where: Base-Base interactions energy: -796.027 where: short stacking energy: -324.141 Base-Backbone interact. energy: -0.554 local terms energy: -330.156911 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1060.712432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.712432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.420372 (E_RNA) where: Base-Base interactions energy: -752.326 where: short stacking energy: -306.963 Base-Backbone interact. energy: -0.598 local terms energy: -309.496582 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -61.199 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -73.952 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1063.229806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.229806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.485663 (E_RNA) where: Base-Base interactions energy: -760.863 where: short stacking energy: -298.575 Base-Backbone interact. energy: 3.745 local terms energy: -309.367732 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -66.600 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -71.528 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -930.952366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.952366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.743917 (E_RNA) where: Base-Base interactions energy: -665.575 where: short stacking energy: -259.034 Base-Backbone interact. energy: -0.669 local terms energy: -266.500200 where: bonds (distance) C4'-P energy: -63.868 bonds (distance) P-C4' energy: -55.911 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -55.714 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1380.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.768929 (E_RNA) where: Base-Base interactions energy: -979.017 where: short stacking energy: -405.397 Base-Backbone interact. energy: -1.265 local terms energy: -402.487373 where: bonds (distance) C4'-P energy: -72.199 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -59.722 tors. eta vs tors. theta energy: -104.664 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1382.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.684510 (E_RNA) where: Base-Base interactions energy: -995.143 where: short stacking energy: -411.458 Base-Backbone interact. energy: 0.050 local terms energy: -388.591778 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -93.424 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -110.792 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1305.810005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.810005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.895830 (E_RNA) where: Base-Base interactions energy: -935.016 where: short stacking energy: -386.496 Base-Backbone interact. energy: 4.300 local terms energy: -376.179771 where: bonds (distance) C4'-P energy: -72.853 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -82.602 flat angles P-C4'-P energy: -54.780 tors. eta vs tors. theta energy: -97.551 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1247.955352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.955352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.106416 (E_RNA) where: Base-Base interactions energy: -884.243 where: short stacking energy: -366.444 Base-Backbone interact. energy: 0.070 local terms energy: -364.933074 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -57.487 tors. eta vs tors. theta energy: -99.505 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1175.286321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.286321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.430945 (E_RNA) where: Base-Base interactions energy: -827.441 where: short stacking energy: -334.941 Base-Backbone interact. energy: -0.361 local terms energy: -351.628442 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -96.855 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1136.415331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.415331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.823210 (E_RNA) where: Base-Base interactions energy: -819.159 where: short stacking energy: -316.672 Base-Backbone interact. energy: 1.118 local terms energy: -320.782723 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -79.685 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1124.717568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.717568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.606668 (E_RNA) where: Base-Base interactions energy: -782.022 where: short stacking energy: -321.240 Base-Backbone interact. energy: -0.077 local terms energy: -344.508123 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -81.558 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -87.332 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1033.254736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.254736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.920895 (E_RNA) where: Base-Base interactions energy: -729.622 where: short stacking energy: -308.361 Base-Backbone interact. energy: -1.241 local terms energy: -304.058085 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -62.052 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -84.865 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -957.856116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.856116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.572470 (E_RNA) where: Base-Base interactions energy: -693.369 where: short stacking energy: -277.041 Base-Backbone interact. energy: 3.883 local terms energy: -270.086198 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -929.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.419703 (E_RNA) where: Base-Base interactions energy: -645.331 where: short stacking energy: -268.879 Base-Backbone interact. energy: 2.730 local terms energy: -287.818619 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -46.871 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1397.449092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.449092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.766593 (E_RNA) where: Base-Base interactions energy: -985.918 where: short stacking energy: -435.729 Base-Backbone interact. energy: -2.638 local terms energy: -410.210560 where: bonds (distance) C4'-P energy: -82.345 bonds (distance) P-C4' energy: -68.694 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -121.315 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1372.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.870873 (E_RNA) where: Base-Base interactions energy: -975.931 where: short stacking energy: -408.121 Base-Backbone interact. energy: -1.595 local terms energy: -396.344766 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -72.675 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -114.127 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1284.798025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.798025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.579241 (E_RNA) where: Base-Base interactions energy: -921.069 where: short stacking energy: -351.422 Base-Backbone interact. energy: -1.395 local terms energy: -364.115017 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -94.894 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1261.695069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.695069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.572676 (E_RNA) where: Base-Base interactions energy: -872.063 where: short stacking energy: -373.007 Base-Backbone interact. energy: -1.754 local terms energy: -390.755851 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -76.618 flat angles C4'-P-C4' energy: -83.823 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -108.552 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1187.898547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.398408 (E_RNA) where: Base-Base interactions energy: -831.686 where: short stacking energy: -345.891 Base-Backbone interact. energy: -2.199 local terms energy: -358.512728 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -88.837 Dist. restrs. and SS energy: 4.500 (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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1130.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.994564 (E_RNA) where: Base-Base interactions energy: -809.103 where: short stacking energy: -320.019 Base-Backbone interact. energy: 1.908 local terms energy: -325.798793 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -72.633 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -77.104 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1097.140498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.898367 (E_RNA) where: Base-Base interactions energy: -784.851 where: short stacking energy: -324.940 Base-Backbone interact. energy: -0.465 local terms energy: -317.581699 where: bonds (distance) C4'-P energy: -63.448 bonds (distance) P-C4' energy: -66.155 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -71.037 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1063.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.644367 (E_RNA) where: Base-Base interactions energy: -740.175 where: short stacking energy: -304.455 Base-Backbone interact. energy: -0.870 local terms energy: -324.599095 where: bonds (distance) C4'-P energy: -61.706 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -87.567 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -967.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.159797 (E_RNA) where: Base-Base interactions energy: -662.257 where: short stacking energy: -277.484 Base-Backbone interact. energy: 0.351 local terms energy: -306.253662 where: bonds (distance) C4'-P energy: -67.488 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -61.501 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -992.230135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.230135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.950371 (E_RNA) where: Base-Base interactions energy: -718.015 where: short stacking energy: -276.906 Base-Backbone interact. energy: 5.620 local terms energy: -282.555018 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -68.659 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1393.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.616216 (E_RNA) where: Base-Base interactions energy: -988.066 where: short stacking energy: -423.695 Base-Backbone interact. energy: -1.880 local terms energy: -404.670294 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -74.723 flat angles C4'-P-C4' energy: -84.490 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -120.372 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1367.031565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.031565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.950778 (E_RNA) where: Base-Base interactions energy: -966.949 where: short stacking energy: -391.029 Base-Backbone interact. energy: -2.663 local terms energy: -398.338715 where: bonds (distance) C4'-P energy: -86.467 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -81.455 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -94.371 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1322.267028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.267028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.655397 (E_RNA) where: Base-Base interactions energy: -943.290 where: short stacking energy: -379.277 Base-Backbone interact. energy: 1.581 local terms energy: -381.946133 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -73.273 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -98.494 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1285.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.168742 (E_RNA) where: Base-Base interactions energy: -923.715 where: short stacking energy: -372.762 Base-Backbone interact. energy: -1.593 local terms energy: -361.860250 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -63.940 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -100.492 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1192.208488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.208488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.858522 (E_RNA) where: Base-Base interactions energy: -830.451 where: short stacking energy: -356.722 Base-Backbone interact. energy: -0.610 local terms energy: -364.797894 where: bonds (distance) C4'-P energy: -69.575 bonds (distance) P-C4' energy: -77.436 flat angles C4'-P-C4' energy: -70.359 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -92.300 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1132.604000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.604000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.079739 (E_RNA) where: Base-Base interactions energy: -810.982 where: short stacking energy: -320.015 Base-Backbone interact. energy: 1.127 local terms energy: -325.224699 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -85.695 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1121.622490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.622490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.514249 (E_RNA) where: Base-Base interactions energy: -804.145 where: short stacking energy: -345.205 Base-Backbone interact. energy: 0.328 local terms energy: -321.696498 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1023.777947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.777947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.873398 (E_RNA) where: Base-Base interactions energy: -721.745 where: short stacking energy: -297.666 Base-Backbone interact. energy: 0.882 local terms energy: -305.010871 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -952.539504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.539504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.556588 (E_RNA) where: Base-Base interactions energy: -673.149 where: short stacking energy: -254.445 Base-Backbone interact. energy: -1.144 local terms energy: -281.263133 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -55.674 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -936.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.901986 (E_RNA) where: Base-Base interactions energy: -666.961 where: short stacking energy: -260.165 Base-Backbone interact. energy: 0.340 local terms energy: -271.280695 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -66.082 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -49.195 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1378.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.378565 (E_RNA) where: Base-Base interactions energy: -962.069 where: short stacking energy: -403.411 Base-Backbone interact. energy: -2.470 local terms energy: -415.839518 where: bonds (distance) C4'-P energy: -75.954 bonds (distance) P-C4' energy: -79.568 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -118.092 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1367.707554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.707554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.204956 (E_RNA) where: Base-Base interactions energy: -970.817 where: short stacking energy: -392.056 Base-Backbone interact. energy: -0.359 local terms energy: -398.028636 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -83.369 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -109.666 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1317.479636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.479636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.288771 (E_RNA) where: Base-Base interactions energy: -938.782 where: short stacking energy: -373.482 Base-Backbone interact. energy: -1.832 local terms energy: -379.674875 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -109.122 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1269.792085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.792085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.032360 (E_RNA) where: Base-Base interactions energy: -895.305 where: short stacking energy: -364.779 Base-Backbone interact. energy: -2.722 local terms energy: -373.005248 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -96.877 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1194.360250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.360250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.758824 (E_RNA) where: Base-Base interactions energy: -852.073 where: short stacking energy: -344.034 Base-Backbone interact. energy: -2.008 local terms energy: -343.677907 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -75.092 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -90.348 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1144.701837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.701837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.785659 (E_RNA) where: Base-Base interactions energy: -804.957 where: short stacking energy: -328.842 Base-Backbone interact. energy: -1.274 local terms energy: -345.554285 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: 7.084 (S_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: 205 Temperature: 1.200000 Total energy: -1098.622229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.622229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.622169 (E_RNA) where: Base-Base interactions energy: -775.752 where: short stacking energy: -315.935 Base-Backbone interact. energy: -2.246 local terms energy: -324.624528 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1051.298282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.298282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.793795 (E_RNA) where: Base-Base interactions energy: -760.434 where: short stacking energy: -317.423 Base-Backbone interact. energy: -1.616 local terms energy: -290.743530 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -75.768 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -967.199874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.199874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.055113 (E_RNA) where: Base-Base interactions energy: -663.914 where: short stacking energy: -274.177 Base-Backbone interact. energy: 0.135 local terms energy: -307.275967 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -75.925 flat angles C4'-P-C4' energy: -63.382 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -58.171 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -946.088860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.088860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.579649 (E_RNA) where: Base-Base interactions energy: -653.625 where: short stacking energy: -260.982 Base-Backbone interact. energy: -0.203 local terms energy: -295.751336 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -58.734 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1391.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.739437 (E_RNA) where: Base-Base interactions energy: -1002.228 where: short stacking energy: -401.036 Base-Backbone interact. energy: -0.347 local terms energy: -390.164226 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -81.322 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -100.005 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1360.917211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.917211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.135234 (E_RNA) where: Base-Base interactions energy: -944.665 where: short stacking energy: -408.255 Base-Backbone interact. energy: -2.679 local terms energy: -414.791153 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -90.323 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -115.789 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1316.888628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.888628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.769341 (E_RNA) where: Base-Base interactions energy: -933.189 where: short stacking energy: -383.410 Base-Backbone interact. energy: -0.923 local terms energy: -384.657062 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -67.365 flat angles C4'-P-C4' energy: -78.817 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -107.574 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1286.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.708264 (E_RNA) where: Base-Base interactions energy: -890.409 where: short stacking energy: -370.760 Base-Backbone interact. energy: -2.586 local terms energy: -395.713330 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -74.953 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -103.477 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: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1191.962215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.962215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.265626 (E_RNA) where: Base-Base interactions energy: -849.394 where: short stacking energy: -344.856 Base-Backbone interact. energy: -1.724 local terms energy: -343.148189 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -73.391 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -75.662 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1144.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.374406 (E_RNA) where: Base-Base interactions energy: -820.226 where: short stacking energy: -338.477 Base-Backbone interact. energy: 0.286 local terms energy: -329.433855 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -84.831 Dist. restrs. and SS energy: 4.681 (S_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: 206 Temperature: 1.200000 Total energy: -1132.944140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.944140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.794332 (E_RNA) where: Base-Base interactions energy: -821.441 where: short stacking energy: -351.647 Base-Backbone interact. energy: -0.889 local terms energy: -312.464689 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -86.211 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1056.749443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.749443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.904135 (E_RNA) where: Base-Base interactions energy: -751.878 where: short stacking energy: -328.680 Base-Backbone interact. energy: -1.739 local terms energy: -306.287453 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -84.732 Dist. restrs. and SS energy: 3.155 (S_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: 206 Temperature: 1.300000 Total energy: -981.266668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.266668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.433504 (E_RNA) where: Base-Base interactions energy: -692.819 where: short stacking energy: -294.968 Base-Backbone interact. energy: -0.715 local terms energy: -289.899988 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -68.005 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -909.282078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.282078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.456820 (E_RNA) where: Base-Base interactions energy: -633.084 where: short stacking energy: -268.576 Base-Backbone interact. energy: -0.492 local terms energy: -277.880865 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -53.061 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1390.480921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.480921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.068826 (E_RNA) where: Base-Base interactions energy: -988.664 where: short stacking energy: -399.876 Base-Backbone interact. energy: -1.689 local terms energy: -401.716662 where: bonds (distance) C4'-P energy: -74.742 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -105.672 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1380.293959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.293959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.337447 (E_RNA) where: Base-Base interactions energy: -979.178 where: short stacking energy: -412.121 Base-Backbone interact. energy: -3.567 local terms energy: -398.592655 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -69.853 flat angles C4'-P-C4' energy: -82.301 flat angles P-C4'-P energy: -57.570 tors. eta vs tors. theta energy: -109.801 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1299.106131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.106131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.403065 (E_RNA) where: Base-Base interactions energy: -918.486 where: short stacking energy: -377.291 Base-Backbone interact. energy: -1.947 local terms energy: -380.969759 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1277.091262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.091262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.790332 (E_RNA) where: Base-Base interactions energy: -927.501 where: short stacking energy: -382.116 Base-Backbone interact. energy: -2.208 local terms energy: -349.081032 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -85.003 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -97.429 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1184.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.190225 (E_RNA) where: Base-Base interactions energy: -828.965 where: short stacking energy: -353.030 Base-Backbone interact. energy: -0.634 local terms energy: -359.591177 where: bonds (distance) C4'-P energy: -70.781 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -72.332 flat angles P-C4'-P energy: -46.396 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1170.188624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.188624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.598542 (E_RNA) where: Base-Base interactions energy: -844.563 where: short stacking energy: -334.150 Base-Backbone interact. energy: 1.379 local terms energy: -330.414572 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -85.934 Dist. restrs. and SS energy: 3.410 (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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1118.138077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.371353 (E_RNA) where: Base-Base interactions energy: -789.549 where: short stacking energy: -331.892 Base-Backbone interact. energy: 1.318 local terms energy: -336.141013 where: bonds (distance) C4'-P energy: -57.890 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -76.509 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -88.483 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1024.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.017212 (E_RNA) where: Base-Base interactions energy: -729.894 where: short stacking energy: -294.284 Base-Backbone interact. energy: 0.738 local terms energy: -298.860863 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -74.696 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -76.560 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1002.845173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.845173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.749566 (E_RNA) where: Base-Base interactions energy: -715.868 where: short stacking energy: -286.456 Base-Backbone interact. energy: -0.524 local terms energy: -289.357845 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -81.230 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -909.957711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.957711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.845775 (E_RNA) where: Base-Base interactions energy: -635.729 where: short stacking energy: -253.721 Base-Backbone interact. energy: -2.959 local terms energy: -273.156880 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -62.544 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.906 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1367.716610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.716610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.559791 (E_RNA) where: Base-Base interactions energy: -973.271 where: short stacking energy: -407.410 Base-Backbone interact. energy: -3.444 local terms energy: -391.845033 where: bonds (distance) C4'-P energy: -71.200 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -88.854 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -115.072 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1362.712669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.712669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.842746 (E_RNA) where: Base-Base interactions energy: -976.006 where: short stacking energy: -420.092 Base-Backbone interact. energy: -0.454 local terms energy: -387.383323 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -84.980 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -111.457 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1310.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.435453 (E_RNA) where: Base-Base interactions energy: -926.230 where: short stacking energy: -378.719 Base-Backbone interact. energy: -1.105 local terms energy: -385.100439 where: bonds (distance) C4'-P energy: -61.548 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -85.362 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -107.190 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1250.022179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.022179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.939324 (E_RNA) where: Base-Base interactions energy: -884.722 where: short stacking energy: -361.424 Base-Backbone interact. energy: 1.291 local terms energy: -368.508707 where: bonds (distance) C4'-P energy: -67.572 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -95.439 Dist. restrs. and SS energy: 1.917 (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: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1177.691027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.691027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.839177 (E_RNA) where: Base-Base interactions energy: -841.849 where: short stacking energy: -349.161 Base-Backbone interact. energy: -1.111 local terms energy: -337.879223 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1143.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.980225 (E_RNA) where: Base-Base interactions energy: -805.673 where: short stacking energy: -325.319 Base-Backbone interact. energy: -1.673 local terms energy: -339.634358 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -83.207 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1112.225326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.582498 (E_RNA) where: Base-Base interactions energy: -787.454 where: short stacking energy: -315.363 Base-Backbone interact. energy: 0.653 local terms energy: -331.781655 where: bonds (distance) C4'-P energy: -74.396 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -77.726 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1075.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.180755 (E_RNA) where: Base-Base interactions energy: -741.820 where: short stacking energy: -311.390 Base-Backbone interact. energy: -0.760 local terms energy: -335.600651 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -77.699 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 2.992 (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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -983.971139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.971139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.338321 (E_RNA) where: Base-Base interactions energy: -696.356 where: short stacking energy: -261.769 Base-Backbone interact. energy: -1.173 local terms energy: -287.808859 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -969.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.945947 (E_RNA) where: Base-Base interactions energy: -676.948 where: short stacking energy: -283.183 Base-Backbone interact. energy: -1.536 local terms energy: -292.462456 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -59.182 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1354.852970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.852970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.245179 (E_RNA) where: Base-Base interactions energy: -954.088 where: short stacking energy: -390.676 Base-Backbone interact. energy: -3.157 local terms energy: -398.999784 where: bonds (distance) C4'-P energy: -80.212 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -63.232 tors. eta vs tors. theta energy: -108.485 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1360.246771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.246771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.648326 (E_RNA) where: Base-Base interactions energy: -978.665 where: short stacking energy: -394.467 Base-Backbone interact. energy: 0.237 local terms energy: -383.219984 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -77.689 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -102.940 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1321.317397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.317397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.965643 (E_RNA) where: Base-Base interactions energy: -937.269 where: short stacking energy: -379.656 Base-Backbone interact. energy: -0.003 local terms energy: -385.694001 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -113.043 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1274.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.866785 (E_RNA) where: Base-Base interactions energy: -903.360 where: short stacking energy: -367.385 Base-Backbone interact. energy: -4.401 local terms energy: -369.105409 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -90.294 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1192.846447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.846447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.803305 (E_RNA) where: Base-Base interactions energy: -839.123 where: short stacking energy: -348.449 Base-Backbone interact. energy: -0.317 local terms energy: -357.363257 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -83.096 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -94.988 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1154.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.987677 (E_RNA) where: Base-Base interactions energy: -827.518 where: short stacking energy: -334.284 Base-Backbone interact. energy: -0.107 local terms energy: -330.362827 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -80.538 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1091.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.027399 (E_RNA) where: Base-Base interactions energy: -753.568 where: short stacking energy: -303.683 Base-Backbone interact. energy: -0.796 local terms energy: -338.663029 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -83.533 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1022.513481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.513481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.910013 (E_RNA) where: Base-Base interactions energy: -726.308 where: short stacking energy: -280.040 Base-Backbone interact. energy: 1.220 local terms energy: -302.822075 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -66.826 flat angles C4'-P-C4' energy: -70.331 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -68.896 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -946.252501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.252501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.860344 (E_RNA) where: Base-Base interactions energy: -652.114 where: short stacking energy: -275.247 Base-Backbone interact. energy: -2.443 local terms energy: -295.302612 where: bonds (distance) C4'-P energy: -70.989 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 3.608 (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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -973.925763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.925763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.157227 (E_RNA) where: Base-Base interactions energy: -683.249 where: short stacking energy: -279.492 Base-Backbone interact. energy: -0.216 local terms energy: -291.691408 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -67.998 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -65.746 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1369.068371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.068371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.208987 (E_RNA) where: Base-Base interactions energy: -944.665 where: short stacking energy: -392.467 Base-Backbone interact. energy: -1.551 local terms energy: -423.992500 where: bonds (distance) C4'-P energy: -85.740 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -90.053 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -110.136 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1376.567157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.541428 (E_RNA) where: Base-Base interactions energy: -974.815 where: short stacking energy: -410.998 Base-Backbone interact. energy: 0.038 local terms energy: -402.764474 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -88.654 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -112.758 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1299.598389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.598389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.292071 (E_RNA) where: Base-Base interactions energy: -921.066 where: short stacking energy: -375.973 Base-Backbone interact. energy: -2.159 local terms energy: -378.066391 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -81.735 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -105.620 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1266.688165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.688165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.668414 (E_RNA) where: Base-Base interactions energy: -899.196 where: short stacking energy: -366.908 Base-Backbone interact. energy: -0.213 local terms energy: -370.259487 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -86.231 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -90.462 Dist. restrs. and SS energy: 2.980 (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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1189.570321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.570321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.059799 (E_RNA) where: Base-Base interactions energy: -840.969 where: short stacking energy: -352.353 Base-Backbone interact. energy: -0.633 local terms energy: -350.457661 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -100.506 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1162.342409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.342409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.887744 (E_RNA) where: Base-Base interactions energy: -841.541 where: short stacking energy: -348.086 Base-Backbone interact. energy: -0.183 local terms energy: -325.163971 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -79.606 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1059.549550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.549550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.925130 (E_RNA) where: Base-Base interactions energy: -752.401 where: short stacking energy: -323.072 Base-Backbone interact. energy: -1.238 local terms energy: -308.286081 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1032.103222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.103222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.483782 (E_RNA) where: Base-Base interactions energy: -729.921 where: short stacking energy: -308.136 Base-Backbone interact. energy: 7.118 local terms energy: -311.681180 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -65.529 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -72.334 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -995.014027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.014027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.577585 (E_RNA) where: Base-Base interactions energy: -714.386 where: short stacking energy: -268.036 Base-Backbone interact. energy: -1.797 local terms energy: -280.394270 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -63.790 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -995.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.818567 (E_RNA) where: Base-Base interactions energy: -713.313 where: short stacking energy: -282.537 Base-Backbone interact. energy: -0.769 local terms energy: -282.736302 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -70.682 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1384.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.926377 (E_RNA) where: Base-Base interactions energy: -982.715 where: short stacking energy: -414.187 Base-Backbone interact. energy: -0.772 local terms energy: -402.439392 where: bonds (distance) C4'-P energy: -75.577 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -82.405 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -113.281 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1389.336611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.336611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.661481 (E_RNA) where: Base-Base interactions energy: -1011.867 where: short stacking energy: -422.535 Base-Backbone interact. energy: -1.969 local terms energy: -376.824825 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -111.094 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1315.455033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.721419 (E_RNA) where: Base-Base interactions energy: -941.319 where: short stacking energy: -390.047 Base-Backbone interact. energy: -0.142 local terms energy: -376.260791 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -74.396 flat angles C4'-P-C4' energy: -82.523 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -99.227 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1279.914706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.914706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.332191 (E_RNA) where: Base-Base interactions energy: -929.539 where: short stacking energy: -377.942 Base-Backbone interact. energy: -0.818 local terms energy: -351.975239 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -97.474 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: 211 Temperature: 1.100000 Total energy: -1221.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.430590 (E_RNA) where: Base-Base interactions energy: -864.525 where: short stacking energy: -354.705 Base-Backbone interact. energy: -0.338 local terms energy: -360.567804 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -85.843 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1162.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.637044 (E_RNA) where: Base-Base interactions energy: -827.872 where: short stacking energy: -332.671 Base-Backbone interact. energy: -2.686 local terms energy: -337.079376 where: bonds (distance) C4'-P energy: -63.011 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -89.130 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1070.557954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.343607 (E_RNA) where: Base-Base interactions energy: -749.584 where: short stacking energy: -312.570 Base-Backbone interact. energy: -1.591 local terms energy: -323.168144 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: 3.786 (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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1015.245002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.245002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.977717 (E_RNA) where: Base-Base interactions energy: -720.919 where: short stacking energy: -294.772 Base-Backbone interact. energy: -2.236 local terms energy: -293.822708 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -67.868 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -960.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.970707 (E_RNA) where: Base-Base interactions energy: -663.213 where: short stacking energy: -269.573 Base-Backbone interact. energy: -1.987 local terms energy: -297.770405 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -940.995567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.995567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.403781 (E_RNA) where: Base-Base interactions energy: -665.824 where: short stacking energy: -271.909 Base-Backbone interact. energy: 2.977 local terms energy: -280.557592 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1376.486554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.486554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.464800 (E_RNA) where: Base-Base interactions energy: -966.307 where: short stacking energy: -418.221 Base-Backbone interact. energy: 0.786 local terms energy: -411.944207 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -82.779 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -117.713 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1354.961647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.961647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.679327 (E_RNA) where: Base-Base interactions energy: -969.896 where: short stacking energy: -400.068 Base-Backbone interact. energy: -3.371 local terms energy: -383.412752 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -73.909 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -104.838 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1322.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.569158 (E_RNA) where: Base-Base interactions energy: -937.109 where: short stacking energy: -375.762 Base-Backbone interact. energy: -0.687 local terms energy: -386.773643 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -102.933 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1299.646333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.646333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.387708 (E_RNA) where: Base-Base interactions energy: -936.228 where: short stacking energy: -391.504 Base-Backbone interact. energy: 0.009 local terms energy: -366.168853 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -72.066 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -47.751 tors. eta vs tors. theta energy: -100.518 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1180.663334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.663334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.780454 (E_RNA) where: Base-Base interactions energy: -833.513 where: short stacking energy: -334.643 Base-Backbone interact. energy: -4.248 local terms energy: -347.019767 where: bonds (distance) C4'-P energy: -61.368 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -84.472 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1183.301575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.301575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.194699 (E_RNA) where: Base-Base interactions energy: -840.123 where: short stacking energy: -333.601 Base-Backbone interact. energy: -1.840 local terms energy: -345.231565 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -95.719 Dist. restrs. and SS energy: 3.893 (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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1099.455100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.455100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.516836 (E_RNA) where: Base-Base interactions energy: -771.528 where: short stacking energy: -329.223 Base-Backbone interact. energy: 0.471 local terms energy: -332.459171 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1044.709072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.709072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.536802 (E_RNA) where: Base-Base interactions energy: -752.327 where: short stacking energy: -303.197 Base-Backbone interact. energy: 0.408 local terms energy: -295.618604 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -67.179 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1009.642027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.642027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.268146 (E_RNA) where: Base-Base interactions energy: -728.619 where: short stacking energy: -298.664 Base-Backbone interact. energy: -1.475 local terms energy: -282.173476 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -65.295 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -935.053811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.053811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.231288 (E_RNA) where: Base-Base interactions energy: -693.540 where: short stacking energy: -273.464 Base-Backbone interact. energy: -0.622 local terms energy: -244.068857 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1382.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.385443 (E_RNA) where: Base-Base interactions energy: -961.078 where: short stacking energy: -416.340 Base-Backbone interact. energy: -2.434 local terms energy: -420.873439 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -83.180 flat angles C4'-P-C4' energy: -91.278 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -118.652 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1341.155520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.155520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.623062 (E_RNA) where: Base-Base interactions energy: -964.516 where: short stacking energy: -397.314 Base-Backbone interact. energy: -1.917 local terms energy: -376.190537 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -102.446 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1318.679184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.679184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.969318 (E_RNA) where: Base-Base interactions energy: -938.595 where: short stacking energy: -390.919 Base-Backbone interact. energy: -2.126 local terms energy: -380.248099 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -72.035 flat angles C4'-P-C4' energy: -88.103 flat angles P-C4'-P energy: -54.615 tors. eta vs tors. theta energy: -101.297 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1291.457114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.457114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.133500 (E_RNA) where: Base-Base interactions energy: -921.065 where: short stacking energy: -375.575 Base-Backbone interact. energy: -1.660 local terms energy: -371.408261 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -105.595 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1190.737837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.737837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.327317 (E_RNA) where: Base-Base interactions energy: -832.232 where: short stacking energy: -325.717 Base-Backbone interact. energy: 0.317 local terms energy: -362.412697 where: bonds (distance) C4'-P energy: -67.651 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -81.395 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -93.752 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1179.786896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.786896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.033233 (E_RNA) where: Base-Base interactions energy: -814.163 where: short stacking energy: -351.492 Base-Backbone interact. energy: -1.168 local terms energy: -368.702642 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -56.428 tors. eta vs tors. theta energy: -98.569 Dist. restrs. and SS energy: 4.246 (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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1118.445176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.445176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.192040 (E_RNA) where: Base-Base interactions energy: -788.018 where: short stacking energy: -332.902 Base-Backbone interact. energy: 0.690 local terms energy: -332.863684 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1036.337615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.337615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.562173 (E_RNA) where: Base-Base interactions energy: -728.212 where: short stacking energy: -303.619 Base-Backbone interact. energy: -0.740 local terms energy: -309.610029 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -66.513 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -73.115 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -997.979574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.979574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.438786 (E_RNA) where: Base-Base interactions energy: -714.229 where: short stacking energy: -261.968 Base-Backbone interact. energy: -2.389 local terms energy: -283.820501 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -940.226116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.226116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.782209 (E_RNA) where: Base-Base interactions energy: -670.620 where: short stacking energy: -258.924 Base-Backbone interact. energy: 0.019 local terms energy: -271.181361 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -48.073 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1377.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.567306 (E_RNA) where: Base-Base interactions energy: -976.478 where: short stacking energy: -412.361 Base-Backbone interact. energy: -3.168 local terms energy: -398.920464 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -56.602 tors. eta vs tors. theta energy: -113.904 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1336.608033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.608033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.760131 (E_RNA) where: Base-Base interactions energy: -942.568 where: short stacking energy: -402.640 Base-Backbone interact. energy: -2.053 local terms energy: -393.139210 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -83.749 flat angles P-C4'-P energy: -61.141 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1321.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.943518 (E_RNA) where: Base-Base interactions energy: -947.417 where: short stacking energy: -394.137 Base-Backbone interact. energy: -2.418 local terms energy: -375.107825 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -101.863 Dist. restrs. and SS energy: 3.434 (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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1285.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.783775 (E_RNA) where: Base-Base interactions energy: -914.633 where: short stacking energy: -375.808 Base-Backbone interact. energy: -1.154 local terms energy: -371.995973 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -100.931 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1198.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.869298 (E_RNA) where: Base-Base interactions energy: -860.432 where: short stacking energy: -353.382 Base-Backbone interact. energy: -1.283 local terms energy: -341.154272 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -80.122 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -81.826 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1167.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.442156 (E_RNA) where: Base-Base interactions energy: -816.894 where: short stacking energy: -342.992 Base-Backbone interact. energy: 0.081 local terms energy: -353.629201 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -64.221 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1072.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.674889 (E_RNA) where: Base-Base interactions energy: -745.644 where: short stacking energy: -302.965 Base-Backbone interact. energy: 0.067 local terms energy: -329.097751 where: bonds (distance) C4'-P energy: -68.800 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1039.931384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.931384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.284659 (E_RNA) where: Base-Base interactions energy: -744.977 where: short stacking energy: -309.809 Base-Backbone interact. energy: 0.161 local terms energy: -297.468071 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -974.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.706042 (E_RNA) where: Base-Base interactions energy: -694.473 where: short stacking energy: -269.650 Base-Backbone interact. energy: -0.844 local terms energy: -281.389796 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -70.291 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 2.297 (S_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: 214 Temperature: 1.350000 Total energy: -948.527176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.527176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.747275 (E_RNA) where: Base-Base interactions energy: -660.922 where: short stacking energy: -262.176 Base-Backbone interact. energy: -0.336 local terms energy: -288.489150 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -74.128 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1367.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.747204 (E_RNA) where: Base-Base interactions energy: -954.376 where: short stacking energy: -410.738 Base-Backbone interact. energy: -4.561 local terms energy: -410.810061 where: bonds (distance) C4'-P energy: -79.578 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -84.094 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -116.931 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1342.985974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.985974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.681192 (E_RNA) where: Base-Base interactions energy: -942.369 where: short stacking energy: -388.974 Base-Backbone interact. energy: -2.303 local terms energy: -401.008593 where: bonds (distance) C4'-P energy: -68.339 bonds (distance) P-C4' energy: -82.505 flat angles C4'-P-C4' energy: -89.247 flat angles P-C4'-P energy: -57.834 tors. eta vs tors. theta energy: -103.083 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1326.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.925238 (E_RNA) where: Base-Base interactions energy: -954.077 where: short stacking energy: -399.461 Base-Backbone interact. energy: 1.932 local terms energy: -375.780099 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -75.396 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -113.159 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1301.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.908063 (E_RNA) where: Base-Base interactions energy: -939.106 where: short stacking energy: -382.920 Base-Backbone interact. energy: 0.243 local terms energy: -364.045076 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1213.055324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.055324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.859017 (E_RNA) where: Base-Base interactions energy: -852.659 where: short stacking energy: -350.346 Base-Backbone interact. energy: -1.486 local terms energy: -361.714106 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: 2.804 (S_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: 215 Temperature: 1.150000 Total energy: -1152.692125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.692125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.785186 (E_RNA) where: Base-Base interactions energy: -813.418 where: short stacking energy: -329.340 Base-Backbone interact. energy: 3.652 local terms energy: -346.019699 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -89.096 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1101.859080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.859080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.032616 (E_RNA) where: Base-Base interactions energy: -783.938 where: short stacking energy: -332.769 Base-Backbone interact. energy: -2.502 local terms energy: -317.592094 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -80.436 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1000.999680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.999680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.073245 (E_RNA) where: Base-Base interactions energy: -694.742 where: short stacking energy: -293.147 Base-Backbone interact. energy: -2.013 local terms energy: -307.318515 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -73.041 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -64.912 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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1012.030623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.030623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.476742 (E_RNA) where: Base-Base interactions energy: -714.751 where: short stacking energy: -308.775 Base-Backbone interact. energy: -2.969 local terms energy: -298.756725 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 4.446 (S_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: 215 Temperature: 1.350000 Total energy: -950.644280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.644280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.075636 (E_RNA) where: Base-Base interactions energy: -667.476 where: short stacking energy: -280.403 Base-Backbone interact. energy: 1.400 local terms energy: -289.000166 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1393.734994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.734994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.056372 (E_RNA) where: Base-Base interactions energy: -984.386 where: short stacking energy: -425.402 Base-Backbone interact. energy: -3.423 local terms energy: -407.247259 where: bonds (distance) C4'-P energy: -84.422 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -112.340 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1345.753535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.753535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.097209 (E_RNA) where: Base-Base interactions energy: -954.032 where: short stacking energy: -373.891 Base-Backbone interact. energy: -0.957 local terms energy: -393.107992 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -101.391 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1299.854166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.854166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.903223 (E_RNA) where: Base-Base interactions energy: -935.938 where: short stacking energy: -387.028 Base-Backbone interact. energy: -0.754 local terms energy: -365.210993 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -104.401 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1304.185868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.185868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.245445 (E_RNA) where: Base-Base interactions energy: -931.638 where: short stacking energy: -379.856 Base-Backbone interact. energy: -1.740 local terms energy: -371.867304 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -101.905 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1202.956823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.956823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.113319 (E_RNA) where: Base-Base interactions energy: -851.857 where: short stacking energy: -370.046 Base-Backbone interact. energy: -2.529 local terms energy: -351.726830 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -74.573 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -99.533 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1148.872941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.872941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.661007 (E_RNA) where: Base-Base interactions energy: -811.705 where: short stacking energy: -336.044 Base-Backbone interact. energy: 1.553 local terms energy: -344.509050 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1067.723779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.098466 (E_RNA) where: Base-Base interactions energy: -756.910 where: short stacking energy: -311.300 Base-Backbone interact. energy: -0.529 local terms energy: -312.659243 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -79.913 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: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1025.171691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.171691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.374851 (E_RNA) where: Base-Base interactions energy: -724.512 where: short stacking energy: -297.904 Base-Backbone interact. energy: 0.025 local terms energy: -301.888251 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1016.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.082922 (E_RNA) where: Base-Base interactions energy: -719.883 where: short stacking energy: -305.272 Base-Backbone interact. energy: 0.272 local terms energy: -299.471265 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -76.606 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -944.445674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.445674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.252451 (E_RNA) where: Base-Base interactions energy: -642.079 where: short stacking energy: -263.874 Base-Backbone interact. energy: 3.246 local terms energy: -308.418974 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1382.026528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.026528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.852547 (E_RNA) where: Base-Base interactions energy: -989.843 where: short stacking energy: -418.796 Base-Backbone interact. energy: -0.869 local terms energy: -393.140280 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -82.864 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -114.590 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1351.709233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.709233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.647788 (E_RNA) where: Base-Base interactions energy: -961.547 where: short stacking energy: -393.450 Base-Backbone interact. energy: -2.093 local terms energy: -391.008471 where: bonds (distance) C4'-P energy: -72.625 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -85.188 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -107.409 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1316.340446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.340446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.163008 (E_RNA) where: Base-Base interactions energy: -931.122 where: short stacking energy: -386.301 Base-Backbone interact. energy: 0.752 local terms energy: -387.792744 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -77.717 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -105.933 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1312.656862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.656862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.126665 (E_RNA) where: Base-Base interactions energy: -948.024 where: short stacking energy: -401.944 Base-Backbone interact. energy: -2.387 local terms energy: -363.715971 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -73.212 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -111.193 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1190.116690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.116690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.617973 (E_RNA) where: Base-Base interactions energy: -834.332 where: short stacking energy: -339.454 Base-Backbone interact. energy: -0.736 local terms energy: -356.550824 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -82.927 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -80.787 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1140.513186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.513186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.256469 (E_RNA) where: Base-Base interactions energy: -804.293 where: short stacking energy: -326.895 Base-Backbone interact. energy: -1.056 local terms energy: -338.906685 where: bonds (distance) C4'-P energy: -73.805 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -83.085 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1069.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.959989 (E_RNA) where: Base-Base interactions energy: -761.133 where: short stacking energy: -308.815 Base-Backbone interact. energy: 3.427 local terms energy: -314.254741 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -81.773 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1056.974493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.664429 (E_RNA) where: Base-Base interactions energy: -733.281 where: short stacking energy: -310.484 Base-Backbone interact. energy: 1.161 local terms energy: -328.544465 where: bonds (distance) C4'-P energy: -68.004 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -86.526 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1006.552016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.552016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.077607 (E_RNA) where: Base-Base interactions energy: -694.115 where: short stacking energy: -282.507 Base-Backbone interact. energy: -0.339 local terms energy: -314.623502 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -70.318 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -899.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.192760 (E_RNA) where: Base-Base interactions energy: -649.465 where: short stacking energy: -280.611 Base-Backbone interact. energy: -0.052 local terms energy: -254.675219 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -67.377 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 4.892 (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: 218 Temperature: 0.900000 Total energy: -1390.601574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.601574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.210777 (E_RNA) where: Base-Base interactions energy: -980.274 where: short stacking energy: -431.281 Base-Backbone interact. energy: -0.420 local terms energy: -412.517164 where: bonds (distance) C4'-P energy: -74.331 bonds (distance) P-C4' energy: -72.705 flat angles C4'-P-C4' energy: -88.518 flat angles P-C4'-P energy: -59.179 tors. eta vs tors. theta energy: -117.783 Dist. restrs. and SS energy: 2.609 (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: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1347.504261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.504261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.648492 (E_RNA) where: Base-Base interactions energy: -938.405 where: short stacking energy: -404.780 Base-Backbone interact. energy: -1.159 local terms energy: -410.084364 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -114.100 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1320.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.219352 (E_RNA) where: Base-Base interactions energy: -954.565 where: short stacking energy: -396.608 Base-Backbone interact. energy: -1.732 local terms energy: -366.922217 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -85.675 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -111.136 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1313.806203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.806203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.620502 (E_RNA) where: Base-Base interactions energy: -938.358 where: short stacking energy: -381.600 Base-Backbone interact. energy: -0.895 local terms energy: -375.367639 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -104.331 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1180.937614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.937614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.123403 (E_RNA) where: Base-Base interactions energy: -828.320 where: short stacking energy: -359.552 Base-Backbone interact. energy: -1.889 local terms energy: -351.914140 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -94.701 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1147.982774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.982774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.177742 (E_RNA) where: Base-Base interactions energy: -825.682 where: short stacking energy: -321.655 Base-Backbone interact. energy: 1.418 local terms energy: -327.913181 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1058.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.951702 (E_RNA) where: Base-Base interactions energy: -742.442 where: short stacking energy: -294.086 Base-Backbone interact. energy: -0.738 local terms energy: -316.772513 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -72.570 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: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1085.642688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.771390 (E_RNA) where: Base-Base interactions energy: -758.787 where: short stacking energy: -325.617 Base-Backbone interact. energy: -0.270 local terms energy: -329.714206 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -96.620 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -970.144891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.144891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.743340 (E_RNA) where: Base-Base interactions energy: -676.170 where: short stacking energy: -281.720 Base-Backbone interact. energy: 3.194 local terms energy: -298.767315 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -65.566 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -906.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.955283 (E_RNA) where: Base-Base interactions energy: -623.677 where: short stacking energy: -255.198 Base-Backbone interact. energy: 0.585 local terms energy: -286.863382 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1385.846761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.846761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.797778 (E_RNA) where: Base-Base interactions energy: -969.642 where: short stacking energy: -411.818 Base-Backbone interact. energy: -1.637 local terms energy: -417.519138 where: bonds (distance) C4'-P energy: -67.791 bonds (distance) P-C4' energy: -78.631 flat angles C4'-P-C4' energy: -91.031 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -119.002 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1339.721917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.721917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.009693 (E_RNA) where: Base-Base interactions energy: -953.559 where: short stacking energy: -388.676 Base-Backbone interact. energy: -1.197 local terms energy: -386.253861 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -75.801 flat angles C4'-P-C4' energy: -81.229 flat angles P-C4'-P energy: -53.948 tors. eta vs tors. theta energy: -102.671 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1314.623629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.623629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.045159 (E_RNA) where: Base-Base interactions energy: -922.199 where: short stacking energy: -380.260 Base-Backbone interact. energy: -0.808 local terms energy: -393.037876 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -80.099 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -112.820 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1310.312295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.312295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.593328 (E_RNA) where: Base-Base interactions energy: -937.337 where: short stacking energy: -381.452 Base-Backbone interact. energy: 2.157 local terms energy: -376.413176 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -51.611 tors. eta vs tors. theta energy: -103.772 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1195.604557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.604557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.452609 (E_RNA) where: Base-Base interactions energy: -858.277 where: short stacking energy: -357.902 Base-Backbone interact. energy: -1.005 local terms energy: -338.170650 where: bonds (distance) C4'-P energy: -62.032 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1145.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.180567 (E_RNA) where: Base-Base interactions energy: -821.791 where: short stacking energy: -326.078 Base-Backbone interact. energy: -1.800 local terms energy: -325.589048 where: bonds (distance) C4'-P energy: -68.385 bonds (distance) P-C4' energy: -68.485 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -70.982 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1084.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.950303 (E_RNA) where: Base-Base interactions energy: -753.078 where: short stacking energy: -296.306 Base-Backbone interact. energy: -4.096 local terms energy: -328.776027 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1045.572994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.183703 (E_RNA) where: Base-Base interactions energy: -748.593 where: short stacking energy: -290.478 Base-Backbone interact. energy: -1.063 local terms energy: -297.527489 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -81.183 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -965.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.700619 (E_RNA) where: Base-Base interactions energy: -669.891 where: short stacking energy: -266.222 Base-Backbone interact. energy: -0.675 local terms energy: -296.134312 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -912.738738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.738738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.158018 (E_RNA) where: Base-Base interactions energy: -649.060 where: short stacking energy: -240.398 Base-Backbone interact. energy: -1.775 local terms energy: -264.322970 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -51.246 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1401.134838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.134838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.289647 (E_RNA) where: Base-Base interactions energy: -995.356 where: short stacking energy: -417.578 Base-Backbone interact. energy: -2.093 local terms energy: -405.840128 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -84.458 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -112.806 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1376.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.622656 (E_RNA) where: Base-Base interactions energy: -967.650 where: short stacking energy: -395.504 Base-Backbone interact. energy: -4.029 local terms energy: -406.944164 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -79.400 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -110.692 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1338.091860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.374074 (E_RNA) where: Base-Base interactions energy: -942.802 where: short stacking energy: -398.960 Base-Backbone interact. energy: -1.404 local terms energy: -395.168269 where: bonds (distance) C4'-P energy: -73.275 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -113.333 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1297.885317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.885317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.758941 (E_RNA) where: Base-Base interactions energy: -950.280 where: short stacking energy: -399.200 Base-Backbone interact. energy: 1.129 local terms energy: -350.608024 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -77.666 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -103.269 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1204.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.424721 (E_RNA) where: Base-Base interactions energy: -856.923 where: short stacking energy: -351.885 Base-Backbone interact. energy: -1.438 local terms energy: -348.063703 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -56.523 tors. eta vs tors. theta energy: -93.494 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1132.059391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.059391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.441546 (E_RNA) where: Base-Base interactions energy: -803.643 where: short stacking energy: -332.308 Base-Backbone interact. energy: -0.393 local terms energy: -332.406044 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -93.409 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1122.517460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.517460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.175274 (E_RNA) where: Base-Base interactions energy: -785.348 where: short stacking energy: -341.229 Base-Backbone interact. energy: 2.177 local terms energy: -341.003938 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -98.236 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1051.518727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.518727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.261993 (E_RNA) where: Base-Base interactions energy: -736.550 where: short stacking energy: -287.142 Base-Backbone interact. energy: 1.241 local terms energy: -318.953684 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -66.213 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -971.694652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.694652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.769725 (E_RNA) where: Base-Base interactions energy: -682.311 where: short stacking energy: -291.650 Base-Backbone interact. energy: -2.031 local terms energy: -291.427892 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -894.500449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.500449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.054392 (E_RNA) where: Base-Base interactions energy: -643.976 where: short stacking energy: -262.692 Base-Backbone interact. energy: -0.078 local terms energy: -253.000250 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -57.125 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: 221 Temperature: 0.900000 Total energy: -1380.476405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.476405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.461898 (E_RNA) where: Base-Base interactions energy: -978.678 where: short stacking energy: -411.847 Base-Backbone interact. energy: 4.580 local terms energy: -409.363948 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -53.512 tors. eta vs tors. theta energy: -104.206 Dist. restrs. and SS energy: 2.985 (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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1349.016447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.016447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.634890 (E_RNA) where: Base-Base interactions energy: -960.348 where: short stacking energy: -394.138 Base-Backbone interact. energy: -3.678 local terms energy: -386.608970 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -80.777 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -109.896 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1338.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.277101 (E_RNA) where: Base-Base interactions energy: -944.789 where: short stacking energy: -398.624 Base-Backbone interact. energy: -4.146 local terms energy: -391.342178 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -90.367 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -114.082 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1292.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.416801 (E_RNA) where: Base-Base interactions energy: -905.258 where: short stacking energy: -372.022 Base-Backbone interact. energy: -3.009 local terms energy: -386.150306 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -75.386 flat angles C4'-P-C4' energy: -82.411 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -107.772 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1206.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.095653 (E_RNA) where: Base-Base interactions energy: -832.244 where: short stacking energy: -369.003 Base-Backbone interact. energy: -2.092 local terms energy: -373.759544 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -74.137 flat angles C4'-P-C4' energy: -83.235 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -100.192 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1168.522673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.522673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.246949 (E_RNA) where: Base-Base interactions energy: -843.786 where: short stacking energy: -342.905 Base-Backbone interact. energy: 4.580 local terms energy: -333.040900 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1116.994300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.994300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.585387 (E_RNA) where: Base-Base interactions energy: -781.517 where: short stacking energy: -327.593 Base-Backbone interact. energy: -2.370 local terms energy: -334.697675 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -89.609 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1022.379648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.379648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.069610 (E_RNA) where: Base-Base interactions energy: -707.033 where: short stacking energy: -285.753 Base-Backbone interact. energy: -2.060 local terms energy: -315.976758 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -74.624 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -68.141 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -951.030216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.030216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.737545 (E_RNA) where: Base-Base interactions energy: -651.252 where: short stacking energy: -266.293 Base-Backbone interact. energy: -1.872 local terms energy: -300.613659 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -55.381 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -881.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.574677 (E_RNA) where: Base-Base interactions energy: -601.778 where: short stacking energy: -249.361 Base-Backbone interact. energy: -1.072 local terms energy: -283.724606 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -54.288 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1398.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.504001 (E_RNA) where: Base-Base interactions energy: -990.689 where: short stacking energy: -403.528 Base-Backbone interact. energy: -0.681 local terms energy: -410.133382 where: bonds (distance) C4'-P energy: -73.426 bonds (distance) P-C4' energy: -78.536 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -116.345 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1364.785590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.785590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.009947 (E_RNA) where: Base-Base interactions energy: -978.594 where: short stacking energy: -422.580 Base-Backbone interact. energy: -1.955 local terms energy: -386.460741 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -78.378 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -105.285 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1360.235325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.235325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.585852 (E_RNA) where: Base-Base interactions energy: -966.299 where: short stacking energy: -395.965 Base-Backbone interact. energy: -0.668 local terms energy: -394.618748 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -78.956 flat angles C4'-P-C4' energy: -86.282 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -111.173 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1309.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.111481 (E_RNA) where: Base-Base interactions energy: -932.578 where: short stacking energy: -393.342 Base-Backbone interact. energy: 3.221 local terms energy: -382.754967 where: bonds (distance) C4'-P energy: -75.732 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -105.741 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1194.419908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.419908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.770700 (E_RNA) where: Base-Base interactions energy: -852.219 where: short stacking energy: -363.440 Base-Backbone interact. energy: -0.718 local terms energy: -343.833075 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1170.765818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.834211 (E_RNA) where: Base-Base interactions energy: -833.193 where: short stacking energy: -343.895 Base-Backbone interact. energy: -3.237 local terms energy: -336.404275 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -89.948 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1090.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.943425 (E_RNA) where: Base-Base interactions energy: -784.903 where: short stacking energy: -316.261 Base-Backbone interact. energy: -0.116 local terms energy: -306.924094 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -80.587 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1040.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.946541 (E_RNA) where: Base-Base interactions energy: -730.505 where: short stacking energy: -305.921 Base-Backbone interact. energy: 5.202 local terms energy: -318.643818 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -73.975 flat angles C4'-P-C4' energy: -72.640 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -75.316 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -977.904269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.904269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.239356 (E_RNA) where: Base-Base interactions energy: -698.764 where: short stacking energy: -294.854 Base-Backbone interact. energy: -0.576 local terms energy: -281.899531 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -80.551 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -884.600369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.600369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.799796 (E_RNA) where: Base-Base interactions energy: -626.980 where: short stacking energy: -246.483 Base-Backbone interact. energy: -0.585 local terms energy: -263.235338 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 6.199 (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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1401.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.782135 (E_RNA) where: Base-Base interactions energy: -982.390 where: short stacking energy: -410.306 Base-Backbone interact. energy: -2.763 local terms energy: -417.628620 where: bonds (distance) C4'-P energy: -73.866 bonds (distance) P-C4' energy: -83.845 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -63.012 tors. eta vs tors. theta energy: -116.490 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1360.079882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.079882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.896134 (E_RNA) where: Base-Base interactions energy: -950.300 where: short stacking energy: -402.003 Base-Backbone interact. energy: -1.314 local terms energy: -410.282356 where: bonds (distance) C4'-P energy: -72.565 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -84.937 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -112.788 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1366.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.937520 (E_RNA) where: Base-Base interactions energy: -983.341 where: short stacking energy: -406.123 Base-Backbone interact. energy: -0.489 local terms energy: -384.106905 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -115.772 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1296.851457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.851457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.544463 (E_RNA) where: Base-Base interactions energy: -938.453 where: short stacking energy: -377.770 Base-Backbone interact. energy: -0.367 local terms energy: -359.724919 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -76.735 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -54.530 tors. eta vs tors. theta energy: -98.034 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1188.420922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.536795 (E_RNA) where: Base-Base interactions energy: -853.633 where: short stacking energy: -355.665 Base-Backbone interact. energy: -0.489 local terms energy: -337.415114 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1162.813219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.813219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.110701 (E_RNA) where: Base-Base interactions energy: -811.348 where: short stacking energy: -338.046 Base-Backbone interact. energy: -0.468 local terms energy: -353.294993 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -72.736 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1119.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.049841 (E_RNA) where: Base-Base interactions energy: -783.799 where: short stacking energy: -317.551 Base-Backbone interact. energy: -1.388 local terms energy: -336.862874 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -72.428 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: 2.525 (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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -989.982390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.982390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.468555 (E_RNA) where: Base-Base interactions energy: -714.042 where: short stacking energy: -290.746 Base-Backbone interact. energy: 4.007 local terms energy: -281.433287 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -62.465 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -968.820713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.820713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.311618 (E_RNA) where: Base-Base interactions energy: -686.166 where: short stacking energy: -263.246 Base-Backbone interact. energy: -1.997 local terms energy: -283.147704 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -50.634 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -921.391590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.391590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.931143 (E_RNA) where: Base-Base interactions energy: -668.505 where: short stacking energy: -265.272 Base-Backbone interact. energy: 4.647 local terms energy: -259.073052 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1387.483189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.483189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.659285 (E_RNA) where: Base-Base interactions energy: -978.747 where: short stacking energy: -400.559 Base-Backbone interact. energy: -2.582 local terms energy: -407.329865 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -83.776 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1352.593560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.593560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.686328 (E_RNA) where: Base-Base interactions energy: -973.867 where: short stacking energy: -406.918 Base-Backbone interact. energy: -1.105 local terms energy: -379.715020 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -89.145 flat angles P-C4'-P energy: -44.196 tors. eta vs tors. theta energy: -108.158 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1339.203330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.203330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.791800 (E_RNA) where: Base-Base interactions energy: -942.443 where: short stacking energy: -394.454 Base-Backbone interact. energy: -1.921 local terms energy: -396.427800 where: bonds (distance) C4'-P energy: -70.124 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -81.984 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -119.038 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1290.713358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.713358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.840345 (E_RNA) where: Base-Base interactions energy: -929.356 where: short stacking energy: -377.949 Base-Backbone interact. energy: -0.592 local terms energy: -361.892312 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -80.013 flat angles P-C4'-P energy: -51.196 tors. eta vs tors. theta energy: -93.741 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1171.830374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.830374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.545839 (E_RNA) where: Base-Base interactions energy: -837.081 where: short stacking energy: -341.289 Base-Backbone interact. energy: -0.176 local terms energy: -340.289533 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -77.649 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1189.409165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.409165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.565538 (E_RNA) where: Base-Base interactions energy: -866.475 where: short stacking energy: -365.298 Base-Backbone interact. energy: -1.320 local terms energy: -324.770188 where: bonds (distance) C4'-P energy: -60.611 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -98.602 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1101.276067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.276067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.340259 (E_RNA) where: Base-Base interactions energy: -756.503 where: short stacking energy: -306.904 Base-Backbone interact. energy: -1.618 local terms energy: -345.218709 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -74.137 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1078.754498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.170027 (E_RNA) where: Base-Base interactions energy: -769.795 where: short stacking energy: -329.331 Base-Backbone interact. energy: -0.399 local terms energy: -309.975602 where: bonds (distance) C4'-P energy: -74.751 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -65.062 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -972.565033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.565033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.558892 (E_RNA) where: Base-Base interactions energy: -673.329 where: short stacking energy: -282.992 Base-Backbone interact. energy: -0.325 local terms energy: -299.904955 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -947.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.838938 (E_RNA) where: Base-Base interactions energy: -678.542 where: short stacking energy: -269.293 Base-Backbone interact. energy: 0.988 local terms energy: -273.285666 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -61.180 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1371.206915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.206915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.306780 (E_RNA) where: Base-Base interactions energy: -962.888 where: short stacking energy: -406.273 Base-Backbone interact. energy: -2.516 local terms energy: -406.902535 where: bonds (distance) C4'-P energy: -74.248 bonds (distance) P-C4' energy: -80.163 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -116.843 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1375.856289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.229494 (E_RNA) where: Base-Base interactions energy: -979.683 where: short stacking energy: -403.425 Base-Backbone interact. energy: -2.621 local terms energy: -395.924842 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -90.355 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -115.057 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1336.196273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.196273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.154813 (E_RNA) where: Base-Base interactions energy: -952.202 where: short stacking energy: -389.771 Base-Backbone interact. energy: -1.121 local terms energy: -385.832713 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -108.450 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1293.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.092578 (E_RNA) where: Base-Base interactions energy: -929.171 where: short stacking energy: -370.331 Base-Backbone interact. energy: -1.404 local terms energy: -363.517719 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -67.698 flat angles C4'-P-C4' energy: -83.048 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -96.494 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1199.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.493404 (E_RNA) where: Base-Base interactions energy: -855.797 where: short stacking energy: -358.157 Base-Backbone interact. energy: -0.256 local terms energy: -346.440881 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -59.422 tors. eta vs tors. theta energy: -88.317 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1109.720777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.720777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.348169 (E_RNA) where: Base-Base interactions energy: -790.693 where: short stacking energy: -326.231 Base-Backbone interact. energy: -1.827 local terms energy: -318.827871 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -68.650 flat angles C4'-P-C4' energy: -72.064 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -78.496 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1121.441108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.441108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.545639 (E_RNA) where: Base-Base interactions energy: -801.993 where: short stacking energy: -335.921 Base-Backbone interact. energy: -1.771 local terms energy: -320.781707 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -88.438 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1059.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.450041 (E_RNA) where: Base-Base interactions energy: -716.847 where: short stacking energy: -282.988 Base-Backbone interact. energy: -1.740 local terms energy: -344.862596 where: bonds (distance) C4'-P energy: -66.177 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -81.895 Dist. restrs. and SS energy: 4.099 (S_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: -988.736522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.736522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.943573 (E_RNA) where: Base-Base interactions energy: -698.690 where: short stacking energy: -279.723 Base-Backbone interact. energy: 0.682 local terms energy: -292.935849 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -971.442442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.442442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.561435 (E_RNA) where: Base-Base interactions energy: -692.818 where: short stacking energy: -269.705 Base-Backbone interact. energy: -0.408 local terms energy: -280.334989 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1372.047009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.678611 (E_RNA) where: Base-Base interactions energy: -952.730 where: short stacking energy: -387.073 Base-Backbone interact. energy: -1.265 local terms energy: -419.683774 where: bonds (distance) C4'-P energy: -73.147 bonds (distance) P-C4' energy: -79.724 flat angles C4'-P-C4' energy: -91.230 flat angles P-C4'-P energy: -64.464 tors. eta vs tors. theta energy: -111.119 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1356.833973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.833973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.036507 (E_RNA) where: Base-Base interactions energy: -961.115 where: short stacking energy: -399.442 Base-Backbone interact. energy: -2.463 local terms energy: -394.458588 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -85.151 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -109.924 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1334.818610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.818610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.124372 (E_RNA) where: Base-Base interactions energy: -946.439 where: short stacking energy: -384.280 Base-Backbone interact. energy: -2.226 local terms energy: -388.458924 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1289.450630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.450630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.428425 (E_RNA) where: Base-Base interactions energy: -912.793 where: short stacking energy: -380.342 Base-Backbone interact. energy: -1.387 local terms energy: -376.248572 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -76.394 flat angles C4'-P-C4' energy: -70.401 flat angles P-C4'-P energy: -60.728 tors. eta vs tors. theta energy: -101.594 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1158.272967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.272967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.010616 (E_RNA) where: Base-Base interactions energy: -831.237 where: short stacking energy: -337.877 Base-Backbone interact. energy: 1.200 local terms energy: -329.973616 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -76.436 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1113.726437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.726437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.068701 (E_RNA) where: Base-Base interactions energy: -812.897 where: short stacking energy: -342.019 Base-Backbone interact. energy: -1.396 local terms energy: -301.775534 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -83.063 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1142.737514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.737514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.811013 (E_RNA) where: Base-Base interactions energy: -806.092 where: short stacking energy: -318.908 Base-Backbone interact. energy: -0.574 local terms energy: -341.145191 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -74.220 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1041.261819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.261819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.846246 (E_RNA) where: Base-Base interactions energy: -718.672 where: short stacking energy: -309.798 Base-Backbone interact. energy: -1.370 local terms energy: -323.803531 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -78.069 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1031.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.567542 (E_RNA) where: Base-Base interactions energy: -720.794 where: short stacking energy: -280.788 Base-Backbone interact. energy: -0.860 local terms energy: -311.913576 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -72.779 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -927.199973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.199973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.481164 (E_RNA) where: Base-Base interactions energy: -676.297 where: short stacking energy: -270.428 Base-Backbone interact. energy: 0.144 local terms energy: -253.328565 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -63.777 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1379.429532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.429532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.384217 (E_RNA) where: Base-Base interactions energy: -959.408 where: short stacking energy: -401.609 Base-Backbone interact. energy: -3.608 local terms energy: -417.367461 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -82.284 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -115.991 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1369.169530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.169530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.788196 (E_RNA) where: Base-Base interactions energy: -977.317 where: short stacking energy: -408.825 Base-Backbone interact. energy: -1.378 local terms energy: -391.092536 where: bonds (distance) C4'-P energy: -76.085 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -52.985 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1304.426119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.426119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.748051 (E_RNA) where: Base-Base interactions energy: -922.162 where: short stacking energy: -374.300 Base-Backbone interact. energy: -1.496 local terms energy: -383.090148 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -73.755 flat angles C4'-P-C4' energy: -87.765 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -109.068 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1287.827681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.827681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.803463 (E_RNA) where: Base-Base interactions energy: -913.448 where: short stacking energy: -382.138 Base-Backbone interact. energy: -2.335 local terms energy: -373.020361 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -101.143 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1172.397834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.397834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.780301 (E_RNA) where: Base-Base interactions energy: -834.773 where: short stacking energy: -328.554 Base-Backbone interact. energy: -1.266 local terms energy: -337.741574 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -78.897 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1158.536871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.536871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.016007 (E_RNA) where: Base-Base interactions energy: -812.716 where: short stacking energy: -344.783 Base-Backbone interact. energy: -0.523 local terms energy: -346.777250 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -71.200 flat angles C4'-P-C4' energy: -79.036 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -91.276 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: 227 Temperature: 1.200000 Total energy: -1112.262942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.262942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.694136 (E_RNA) where: Base-Base interactions energy: -780.492 where: short stacking energy: -316.444 Base-Backbone interact. energy: -3.180 local terms energy: -335.021660 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1002.211827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.211827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.397235 (E_RNA) where: Base-Base interactions energy: -702.825 where: short stacking energy: -265.145 Base-Backbone interact. energy: 0.953 local terms energy: -306.525464 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -984.907677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.907677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.471509 (E_RNA) where: Base-Base interactions energy: -667.498 where: short stacking energy: -273.748 Base-Backbone interact. energy: 0.068 local terms energy: -320.041571 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 2.564 (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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -930.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.878461 (E_RNA) where: Base-Base interactions energy: -651.110 where: short stacking energy: -243.778 Base-Backbone interact. energy: -0.200 local terms energy: -281.568578 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -67.001 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -52.643 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1379.179675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.179675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.484801 (E_RNA) where: Base-Base interactions energy: -969.997 where: short stacking energy: -416.942 Base-Backbone interact. energy: -3.496 local terms energy: -406.991770 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -71.346 flat angles C4'-P-C4' energy: -84.527 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -110.198 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1376.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.781187 (E_RNA) where: Base-Base interactions energy: -973.961 where: short stacking energy: -403.788 Base-Backbone interact. energy: -1.265 local terms energy: -402.555106 where: bonds (distance) C4'-P energy: -77.712 bonds (distance) P-C4' energy: -73.372 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -109.162 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1327.303066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.303066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.688204 (E_RNA) where: Base-Base interactions energy: -934.644 where: short stacking energy: -396.270 Base-Backbone interact. energy: -0.231 local terms energy: -395.812616 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1307.365006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.365006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.184560 (E_RNA) where: Base-Base interactions energy: -927.684 where: short stacking energy: -382.518 Base-Backbone interact. energy: -1.656 local terms energy: -379.844444 where: bonds (distance) C4'-P energy: -71.414 bonds (distance) P-C4' energy: -70.676 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -104.772 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1214.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.348286 (E_RNA) where: Base-Base interactions energy: -870.063 where: short stacking energy: -354.966 Base-Backbone interact. energy: -0.148 local terms energy: -345.136544 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -75.877 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -90.625 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1133.303090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.303090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.569302 (E_RNA) where: Base-Base interactions energy: -792.565 where: short stacking energy: -328.528 Base-Backbone interact. energy: -1.774 local terms energy: -340.230145 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -79.039 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -88.576 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1097.137774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.137774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.352021 (E_RNA) where: Base-Base interactions energy: -781.637 where: short stacking energy: -305.968 Base-Backbone interact. energy: -1.422 local terms energy: -324.293299 where: bonds (distance) C4'-P energy: -75.304 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -73.761 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 10.214 (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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1002.469868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.469868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.791221 (E_RNA) where: Base-Base interactions energy: -695.565 where: short stacking energy: -280.020 Base-Backbone interact. energy: -1.321 local terms energy: -306.905479 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -78.515 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -950.176122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.176122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.493709 (E_RNA) where: Base-Base interactions energy: -651.605 where: short stacking energy: -253.377 Base-Backbone interact. energy: 0.526 local terms energy: -302.414120 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -66.135 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -66.799 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: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -916.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.386192 (E_RNA) where: Base-Base interactions energy: -641.302 where: short stacking energy: -236.880 Base-Backbone interact. energy: 0.441 local terms energy: -277.524682 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -55.794 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1400.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.322897 (E_RNA) where: Base-Base interactions energy: -991.295 where: short stacking energy: -411.318 Base-Backbone interact. energy: -2.460 local terms energy: -408.568026 where: bonds (distance) C4'-P energy: -72.981 bonds (distance) P-C4' energy: -82.189 flat angles C4'-P-C4' energy: -85.393 flat angles P-C4'-P energy: -55.612 tors. eta vs tors. theta energy: -112.394 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1368.353301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.353301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.390851 (E_RNA) where: Base-Base interactions energy: -965.996 where: short stacking energy: -399.021 Base-Backbone interact. energy: -0.800 local terms energy: -402.594952 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -56.044 tors. eta vs tors. theta energy: -107.487 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1298.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.637944 (E_RNA) where: Base-Base interactions energy: -924.925 where: short stacking energy: -384.746 Base-Backbone interact. energy: 2.185 local terms energy: -377.897621 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -68.256 flat angles C4'-P-C4' energy: -85.560 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -109.406 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1293.374587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.374587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.354292 (E_RNA) where: Base-Base interactions energy: -918.616 where: short stacking energy: -382.180 Base-Backbone interact. energy: -1.554 local terms energy: -375.184051 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -78.649 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -106.601 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1206.026116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.026116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.164312 (E_RNA) where: Base-Base interactions energy: -840.338 where: short stacking energy: -339.049 Base-Backbone interact. energy: 0.650 local terms energy: -368.477085 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -86.047 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1118.466039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.466039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.963705 (E_RNA) where: Base-Base interactions energy: -793.465 where: short stacking energy: -321.352 Base-Backbone interact. energy: 1.912 local terms energy: -336.411160 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -84.820 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1111.112409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.874389 (E_RNA) where: Base-Base interactions energy: -778.130 where: short stacking energy: -336.024 Base-Backbone interact. energy: -0.731 local terms energy: -334.012805 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -67.087 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -984.635617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.635617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.928325 (E_RNA) where: Base-Base interactions energy: -707.588 where: short stacking energy: -284.996 Base-Backbone interact. energy: 4.145 local terms energy: -285.485084 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -968.075394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.075394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.834958 (E_RNA) where: Base-Base interactions energy: -669.238 where: short stacking energy: -272.133 Base-Backbone interact. energy: -0.153 local terms energy: -300.444372 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -57.356 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -942.200870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.200870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.615052 (E_RNA) where: Base-Base interactions energy: -668.374 where: short stacking energy: -267.571 Base-Backbone interact. energy: -0.780 local terms energy: -275.460962 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -65.481 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1399.391601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.391601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.085722 (E_RNA) where: Base-Base interactions energy: -990.061 where: short stacking energy: -411.527 Base-Backbone interact. energy: 0.348 local terms energy: -411.372584 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -78.870 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -117.313 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1351.974070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.974070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.150693 (E_RNA) where: Base-Base interactions energy: -968.613 where: short stacking energy: -409.846 Base-Backbone interact. energy: -1.014 local terms energy: -383.523253 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -84.019 flat angles C4'-P-C4' energy: -84.125 flat angles P-C4'-P energy: -44.728 tors. eta vs tors. theta energy: -111.302 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1313.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.596521 (E_RNA) where: Base-Base interactions energy: -927.975 where: short stacking energy: -394.298 Base-Backbone interact. energy: -2.757 local terms energy: -383.865290 where: bonds (distance) C4'-P energy: -67.000 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -78.359 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -106.054 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1300.926729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.926729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.000742 (E_RNA) where: Base-Base interactions energy: -933.862 where: short stacking energy: -388.886 Base-Backbone interact. energy: 0.669 local terms energy: -369.807746 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -108.801 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1208.376224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.376224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.640854 (E_RNA) where: Base-Base interactions energy: -859.490 where: short stacking energy: -348.375 Base-Backbone interact. energy: -1.134 local terms energy: -350.016423 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -83.148 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1130.097485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.097485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.067619 (E_RNA) where: Base-Base interactions energy: -791.093 where: short stacking energy: -335.297 Base-Backbone interact. energy: -1.242 local terms energy: -344.731955 where: bonds (distance) C4'-P energy: -69.262 bonds (distance) P-C4' energy: -70.299 flat angles C4'-P-C4' energy: -77.486 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -86.940 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1095.079120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.079120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.561505 (E_RNA) where: Base-Base interactions energy: -779.534 where: short stacking energy: -321.228 Base-Backbone interact. energy: -1.737 local terms energy: -315.290453 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1010.374324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.374324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.437866 (E_RNA) where: Base-Base interactions energy: -726.409 where: short stacking energy: -295.729 Base-Backbone interact. energy: -3.910 local terms energy: -282.118426 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -992.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.056165 (E_RNA) where: Base-Base interactions energy: -688.898 where: short stacking energy: -265.900 Base-Backbone interact. energy: -0.560 local terms energy: -305.597755 where: bonds (distance) C4'-P energy: -60.252 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -943.671225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.671225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.838223 (E_RNA) where: Base-Base interactions energy: -675.274 where: short stacking energy: -271.819 Base-Backbone interact. energy: 0.573 local terms energy: -272.136831 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -52.916 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1397.623806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.407181 (E_RNA) where: Base-Base interactions energy: -1002.329 where: short stacking energy: -403.412 Base-Backbone interact. energy: -1.988 local terms energy: -394.090192 where: bonds (distance) C4'-P energy: -74.953 bonds (distance) P-C4' energy: -71.022 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -112.465 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1337.822699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.822699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.072254 (E_RNA) where: Base-Base interactions energy: -950.229 where: short stacking energy: -397.083 Base-Backbone interact. energy: -2.509 local terms energy: -386.334625 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -79.811 flat angles C4'-P-C4' energy: -83.392 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -105.086 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1334.338502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.338502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.129761 (E_RNA) where: Base-Base interactions energy: -961.757 where: short stacking energy: -390.050 Base-Backbone interact. energy: 1.388 local terms energy: -374.760073 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -72.203 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -101.110 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1277.526061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.526061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.819630 (E_RNA) where: Base-Base interactions energy: -906.837 where: short stacking energy: -361.047 Base-Backbone interact. energy: -2.935 local terms energy: -370.047672 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -74.995 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -47.894 tors. eta vs tors. theta energy: -98.279 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1240.918749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.918749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.159270 (E_RNA) where: Base-Base interactions energy: -895.705 where: short stacking energy: -336.723 Base-Backbone interact. energy: -1.192 local terms energy: -345.262109 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -93.252 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1172.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.172541 (E_RNA) where: Base-Base interactions energy: -812.782 where: short stacking energy: -324.496 Base-Backbone interact. energy: -2.400 local terms energy: -364.990124 where: bonds (distance) C4'-P energy: -80.745 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -74.015 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -87.969 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1090.309305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.309305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.014454 (E_RNA) where: Base-Base interactions energy: -757.119 where: short stacking energy: -314.619 Base-Backbone interact. energy: -0.820 local terms energy: -334.075777 where: bonds (distance) C4'-P energy: -68.846 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1054.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.571223 (E_RNA) where: Base-Base interactions energy: -739.174 where: short stacking energy: -300.832 Base-Backbone interact. energy: -1.445 local terms energy: -315.952521 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -71.643 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -81.729 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -967.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.884927 (E_RNA) where: Base-Base interactions energy: -667.494 where: short stacking energy: -278.325 Base-Backbone interact. energy: -2.674 local terms energy: -300.716128 where: bonds (distance) C4'-P energy: -62.523 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -67.901 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -930.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.745483 (E_RNA) where: Base-Base interactions energy: -646.942 where: short stacking energy: -266.475 Base-Backbone interact. energy: -1.712 local terms energy: -284.091646 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. 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: -1397.542434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.542434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.103522 (E_RNA) where: Base-Base interactions energy: -985.547 where: short stacking energy: -401.493 Base-Backbone interact. energy: -1.917 local terms energy: -411.639385 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -78.869 flat angles C4'-P-C4' energy: -89.876 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -112.918 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1360.398002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.398002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.168493 (E_RNA) where: Base-Base interactions energy: -963.479 where: short stacking energy: -395.934 Base-Backbone interact. energy: -0.653 local terms energy: -398.036496 where: bonds (distance) C4'-P energy: -85.934 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -80.554 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -106.212 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1310.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.947847 (E_RNA) where: Base-Base interactions energy: -940.625 where: short stacking energy: -394.783 Base-Backbone interact. energy: -0.119 local terms energy: -371.204047 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -100.249 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1247.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.655639 (E_RNA) where: Base-Base interactions energy: -882.299 where: short stacking energy: -374.132 Base-Backbone interact. energy: -1.248 local terms energy: -367.108879 where: bonds (distance) C4'-P energy: -72.983 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -100.343 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: 232 Temperature: 1.100000 Total energy: -1214.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.913828 (E_RNA) where: Base-Base interactions energy: -853.091 where: short stacking energy: -354.359 Base-Backbone interact. energy: -2.109 local terms energy: -360.714323 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -83.497 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -90.603 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1124.141029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.141029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.663100 (E_RNA) where: Base-Base interactions energy: -787.137 where: short stacking energy: -323.671 Base-Backbone interact. energy: 0.781 local terms energy: -344.307125 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -80.625 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1082.420992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.420992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.085891 (E_RNA) where: Base-Base interactions energy: -758.813 where: short stacking energy: -316.256 Base-Backbone interact. energy: -1.967 local terms energy: -323.306177 where: bonds (distance) C4'-P energy: -60.308 bonds (distance) P-C4' energy: -78.138 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -81.093 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1074.348097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.348097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.161399 (E_RNA) where: Base-Base interactions energy: -747.667 where: short stacking energy: -307.406 Base-Backbone interact. energy: 0.865 local terms energy: -329.359060 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -89.412 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1010.308757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.308757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.289081 (E_RNA) where: Base-Base interactions energy: -719.951 where: short stacking energy: -279.023 Base-Backbone interact. energy: 0.960 local terms energy: -293.297290 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -66.677 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -956.077755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.684057 (E_RNA) where: Base-Base interactions energy: -672.257 where: short stacking energy: -266.682 Base-Backbone interact. energy: -2.006 local terms energy: -284.421133 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1381.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.428788 (E_RNA) where: Base-Base interactions energy: -973.780 where: short stacking energy: -408.309 Base-Backbone interact. energy: 0.275 local terms energy: -408.924182 where: bonds (distance) C4'-P energy: -75.789 bonds (distance) P-C4' energy: -78.597 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -61.131 tors. eta vs tors. theta energy: -112.320 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1350.328523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.328523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.915463 (E_RNA) where: Base-Base interactions energy: -948.437 where: short stacking energy: -388.487 Base-Backbone interact. energy: -2.153 local terms energy: -401.325697 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -109.989 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1314.433566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.433566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.512786 (E_RNA) where: Base-Base interactions energy: -938.282 where: short stacking energy: -367.135 Base-Backbone interact. energy: 1.754 local terms energy: -378.984636 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -72.228 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -57.228 tors. eta vs tors. theta energy: -101.320 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1253.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.617943 (E_RNA) where: Base-Base interactions energy: -884.476 where: short stacking energy: -381.246 Base-Backbone interact. energy: -1.490 local terms energy: -369.652033 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -87.544 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -102.473 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1206.816226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.816226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.904169 (E_RNA) where: Base-Base interactions energy: -862.874 where: short stacking energy: -334.961 Base-Backbone interact. energy: 0.122 local terms energy: -345.151776 where: bonds (distance) C4'-P energy: -69.142 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1087.925740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.925740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.482375 (E_RNA) where: Base-Base interactions energy: -780.168 where: short stacking energy: -330.529 Base-Backbone interact. energy: -1.053 local terms energy: -308.261364 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1087.037003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.037003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.082100 (E_RNA) where: Base-Base interactions energy: -757.536 where: short stacking energy: -312.246 Base-Backbone interact. energy: 0.887 local terms energy: -337.432358 where: bonds (distance) C4'-P energy: -65.387 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 7.045 (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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1028.683440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.683440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.506547 (E_RNA) where: Base-Base interactions energy: -706.113 where: short stacking energy: -284.270 Base-Backbone interact. energy: 0.256 local terms energy: -323.649416 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -66.398 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1013.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.531919 (E_RNA) where: Base-Base interactions energy: -701.165 where: short stacking energy: -272.810 Base-Backbone interact. energy: 0.281 local terms energy: -314.647572 where: bonds (distance) C4'-P energy: -68.129 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -67.392 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -69.006 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -953.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.919755 (E_RNA) where: Base-Base interactions energy: -686.938 where: short stacking energy: -271.865 Base-Backbone interact. energy: 2.907 local terms energy: -270.888782 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -66.456 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1362.300651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.300651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.063966 (E_RNA) where: Base-Base interactions energy: -961.979 where: short stacking energy: -412.142 Base-Backbone interact. energy: -1.182 local terms energy: -400.902318 where: bonds (distance) C4'-P energy: -68.193 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -120.104 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1348.717526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.717526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.502444 (E_RNA) where: Base-Base interactions energy: -946.657 where: short stacking energy: -399.722 Base-Backbone interact. energy: 1.140 local terms energy: -404.985578 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -112.706 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: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1300.427046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.427046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.629521 (E_RNA) where: Base-Base interactions energy: -912.608 where: short stacking energy: -374.166 Base-Backbone interact. energy: -3.916 local terms energy: -386.105844 where: bonds (distance) C4'-P energy: -74.339 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -84.816 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -96.907 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1291.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.033394 (E_RNA) where: Base-Base interactions energy: -932.592 where: short stacking energy: -382.606 Base-Backbone interact. energy: -1.406 local terms energy: -360.035446 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -102.264 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1202.090561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.090561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.975546 (E_RNA) where: Base-Base interactions energy: -845.236 where: short stacking energy: -334.232 Base-Backbone interact. energy: 1.209 local terms energy: -359.948888 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -55.243 tors. eta vs tors. theta energy: -96.365 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1112.478432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.478432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.354161 (E_RNA) where: Base-Base interactions energy: -773.929 where: short stacking energy: -335.123 Base-Backbone interact. energy: -2.290 local terms energy: -338.134495 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -86.731 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1086.506164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.506164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.110041 (E_RNA) where: Base-Base interactions energy: -763.720 where: short stacking energy: -321.169 Base-Backbone interact. energy: -2.680 local terms energy: -327.710040 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 7.604 (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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1042.428805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.428805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.921201 (E_RNA) where: Base-Base interactions energy: -725.060 where: short stacking energy: -288.069 Base-Backbone interact. energy: -1.324 local terms energy: -317.536384 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -45.263 tors. eta vs tors. theta energy: -68.859 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -981.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.093168 (E_RNA) where: Base-Base interactions energy: -715.086 where: short stacking energy: -279.662 Base-Backbone interact. energy: -0.079 local terms energy: -269.928298 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -67.065 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -965.306369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.306369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.242302 (E_RNA) where: Base-Base interactions energy: -670.908 where: short stacking energy: -263.042 Base-Backbone interact. energy: -0.600 local terms energy: -297.734356 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -74.180 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -62.040 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1408.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.819077 (E_RNA) where: Base-Base interactions energy: -984.420 where: short stacking energy: -415.833 Base-Backbone interact. energy: -1.151 local terms energy: -424.247491 where: bonds (distance) C4'-P energy: -73.756 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -86.761 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -122.409 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1345.381594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.381594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.073489 (E_RNA) where: Base-Base interactions energy: -959.620 where: short stacking energy: -394.388 Base-Backbone interact. energy: -1.892 local terms energy: -385.560673 where: bonds (distance) C4'-P energy: -62.005 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -80.393 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -111.694 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1311.308793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.308793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.401796 (E_RNA) where: Base-Base interactions energy: -926.715 where: short stacking energy: -381.434 Base-Backbone interact. energy: -3.348 local terms energy: -382.339417 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -110.634 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1266.749578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.749578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.450147 (E_RNA) where: Base-Base interactions energy: -898.300 where: short stacking energy: -353.257 Base-Backbone interact. energy: -2.846 local terms energy: -366.303882 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -71.621 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1219.218519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.218519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.469962 (E_RNA) where: Base-Base interactions energy: -844.032 where: short stacking energy: -336.188 Base-Backbone interact. energy: -1.644 local terms energy: -375.794424 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -78.553 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -96.637 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1122.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.041532 (E_RNA) where: Base-Base interactions energy: -770.915 where: short stacking energy: -327.576 Base-Backbone interact. energy: 0.550 local terms energy: -353.677057 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1100.373969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.373969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.062255 (E_RNA) where: Base-Base interactions energy: -778.517 where: short stacking energy: -321.166 Base-Backbone interact. energy: 1.834 local terms energy: -328.379449 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -85.656 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1034.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.113594 (E_RNA) where: Base-Base interactions energy: -730.119 where: short stacking energy: -298.332 Base-Backbone interact. energy: -1.325 local terms energy: -304.670018 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -974.888088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.888088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.418617 (E_RNA) where: Base-Base interactions energy: -658.054 where: short stacking energy: -283.159 Base-Backbone interact. energy: 1.741 local terms energy: -321.105862 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -71.808 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -71.453 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -923.163720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.163720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.255452 (E_RNA) where: Base-Base interactions energy: -655.777 where: short stacking energy: -257.841 Base-Backbone interact. energy: -0.266 local terms energy: -275.212149 where: bonds (distance) C4'-P energy: -62.757 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 8.092 (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: 236 Temperature: 0.900000 Total energy: -1399.871033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.871033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.181432 (E_RNA) where: Base-Base interactions energy: -972.587 where: short stacking energy: -418.630 Base-Backbone interact. energy: -2.588 local terms energy: -426.006845 where: bonds (distance) C4'-P energy: -82.137 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -87.207 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -123.544 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1375.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.540177 (E_RNA) where: Base-Base interactions energy: -975.978 where: short stacking energy: -397.297 Base-Backbone interact. energy: -3.308 local terms energy: -397.253332 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -73.909 flat angles C4'-P-C4' energy: -91.345 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -114.588 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1277.267973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.267973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.195147 (E_RNA) where: Base-Base interactions energy: -908.130 where: short stacking energy: -354.687 Base-Backbone interact. energy: 0.101 local terms energy: -370.166275 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -78.642 flat angles P-C4'-P energy: -57.272 tors. eta vs tors. theta energy: -85.800 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1259.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.479865 (E_RNA) where: Base-Base interactions energy: -894.842 where: short stacking energy: -363.668 Base-Backbone interact. energy: 0.076 local terms energy: -366.713267 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -83.109 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -93.929 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1233.417951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.131713 (E_RNA) where: Base-Base interactions energy: -885.078 where: short stacking energy: -371.188 Base-Backbone interact. energy: -0.384 local terms energy: -349.668987 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -100.022 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1136.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.977957 (E_RNA) where: Base-Base interactions energy: -793.189 where: short stacking energy: -319.172 Base-Backbone interact. energy: 0.344 local terms energy: -346.132663 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -81.519 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -85.706 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1111.207743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.207743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.571560 (E_RNA) where: Base-Base interactions energy: -785.454 where: short stacking energy: -326.993 Base-Backbone interact. energy: -0.235 local terms energy: -330.883222 where: bonds (distance) C4'-P energy: -59.923 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1071.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.135554 (E_RNA) where: Base-Base interactions energy: -748.834 where: short stacking energy: -311.138 Base-Backbone interact. energy: 4.787 local terms energy: -329.088538 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -64.999 flat angles C4'-P-C4' energy: -71.945 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -986.375732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.375732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.289648 (E_RNA) where: Base-Base interactions energy: -696.105 where: short stacking energy: -284.126 Base-Backbone interact. energy: 1.585 local terms energy: -293.770532 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -64.711 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -59.305 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -952.786942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.786942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.598292 (E_RNA) where: Base-Base interactions energy: -682.847 where: short stacking energy: -254.347 Base-Backbone interact. energy: 1.337 local terms energy: -273.088123 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1431.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.247056 (E_RNA) where: Base-Base interactions energy: -989.723 where: short stacking energy: -421.613 Base-Backbone interact. energy: -0.736 local terms energy: -441.787765 where: bonds (distance) C4'-P energy: -87.671 bonds (distance) P-C4' energy: -76.059 flat angles C4'-P-C4' energy: -93.499 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -121.251 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1388.663020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.663020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.431197 (E_RNA) where: Base-Base interactions energy: -1000.801 where: short stacking energy: -405.104 Base-Backbone interact. energy: -2.756 local terms energy: -386.874475 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -111.750 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1330.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.633967 (E_RNA) where: Base-Base interactions energy: -952.762 where: short stacking energy: -385.551 Base-Backbone interact. energy: 0.119 local terms energy: -378.990745 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -76.633 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -104.857 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1311.210061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.426882 (E_RNA) where: Base-Base interactions energy: -935.451 where: short stacking energy: -393.294 Base-Backbone interact. energy: -1.465 local terms energy: -376.510847 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -88.613 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -109.558 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1219.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.017787 (E_RNA) where: Base-Base interactions energy: -865.077 where: short stacking energy: -326.896 Base-Backbone interact. energy: 1.109 local terms energy: -357.050601 where: bonds (distance) C4'-P energy: -76.703 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -87.589 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1112.089709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.089709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.546097 (E_RNA) where: Base-Base interactions energy: -812.351 where: short stacking energy: -327.808 Base-Backbone interact. energy: -1.196 local terms energy: -303.998981 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -44.539 tors. eta vs tors. theta energy: -81.698 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1105.709628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.709628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.313964 (E_RNA) where: Base-Base interactions energy: -768.453 where: short stacking energy: -302.417 Base-Backbone interact. energy: -0.569 local terms energy: -337.292453 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -82.655 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1006.307980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.307980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.256876 (E_RNA) where: Base-Base interactions energy: -704.066 where: short stacking energy: -276.352 Base-Backbone interact. energy: -1.977 local terms energy: -302.214202 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -64.407 flat angles C4'-P-C4' energy: -77.256 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -67.340 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1046.472653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.472653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.471147 (E_RNA) where: Base-Base interactions energy: -740.811 where: short stacking energy: -301.987 Base-Backbone interact. energy: -0.595 local terms energy: -307.065033 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -71.019 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 1.998 (S_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: 237 Temperature: 1.350000 Total energy: -1021.524777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.524777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.368600 (E_RNA) where: Base-Base interactions energy: -719.000 where: short stacking energy: -296.181 Base-Backbone interact. energy: -1.059 local terms energy: -303.309875 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1382.099355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.099355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.175334 (E_RNA) where: Base-Base interactions energy: -992.291 where: short stacking energy: -413.815 Base-Backbone interact. energy: -1.749 local terms energy: -389.135234 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -81.164 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -114.542 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1373.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.119985 (E_RNA) where: Base-Base interactions energy: -967.293 where: short stacking energy: -398.432 Base-Backbone interact. energy: -2.440 local terms energy: -405.386697 where: bonds (distance) C4'-P energy: -71.398 bonds (distance) P-C4' energy: -78.194 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -108.599 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1321.732931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.732931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.381329 (E_RNA) where: Base-Base interactions energy: -960.855 where: short stacking energy: -400.733 Base-Backbone interact. energy: -2.267 local terms energy: -360.258530 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -104.823 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1292.626839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.626839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.694956 (E_RNA) where: Base-Base interactions energy: -916.469 where: short stacking energy: -371.803 Base-Backbone interact. energy: -2.162 local terms energy: -377.064000 where: bonds (distance) C4'-P energy: -66.380 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -81.491 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -96.328 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1193.080616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.080616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.791727 (E_RNA) where: Base-Base interactions energy: -836.965 where: short stacking energy: -354.115 Base-Backbone interact. energy: -0.764 local terms energy: -358.062471 where: bonds (distance) C4'-P energy: -68.705 bonds (distance) P-C4' energy: -66.276 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -50.987 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1171.684012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.684012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.881650 (E_RNA) where: Base-Base interactions energy: -846.611 where: short stacking energy: -338.426 Base-Backbone interact. energy: 0.249 local terms energy: -327.519627 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -83.118 Dist. restrs. and SS energy: 2.198 (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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1089.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.886492 (E_RNA) where: Base-Base interactions energy: -754.106 where: short stacking energy: -320.014 Base-Backbone interact. energy: -0.369 local terms energy: -337.412254 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -90.608 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -998.230427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.230427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.997882 (E_RNA) where: Base-Base interactions energy: -696.033 where: short stacking energy: -284.414 Base-Backbone interact. energy: 1.253 local terms energy: -307.217802 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -74.804 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -61.955 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1019.676647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.676647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.315340 (E_RNA) where: Base-Base interactions energy: -724.601 where: short stacking energy: -290.306 Base-Backbone interact. energy: 3.116 local terms energy: -299.829626 where: bonds (distance) C4'-P energy: -60.563 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -60.558 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -69.342 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -994.254734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.254734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.889586 (E_RNA) where: Base-Base interactions energy: -715.928 where: short stacking energy: -279.733 Base-Backbone interact. energy: -2.050 local terms energy: -277.911820 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -45.731 tors. eta vs tors. theta energy: -61.415 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1392.945291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.945291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.129902 (E_RNA) where: Base-Base interactions energy: -989.069 where: short stacking energy: -427.078 Base-Backbone interact. energy: -2.176 local terms energy: -402.883982 where: bonds (distance) C4'-P energy: -76.749 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -119.498 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1368.440465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.440465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.974589 (E_RNA) where: Base-Base interactions energy: -971.647 where: short stacking energy: -398.822 Base-Backbone interact. energy: -2.223 local terms energy: -396.104643 where: bonds (distance) C4'-P energy: -62.049 bonds (distance) P-C4' energy: -74.502 flat angles C4'-P-C4' energy: -88.156 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -107.344 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1333.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.198512 (E_RNA) where: Base-Base interactions energy: -960.133 where: short stacking energy: -397.274 Base-Backbone interact. energy: -3.090 local terms energy: -371.974960 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -64.149 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -110.499 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1312.831013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.831013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.342851 (E_RNA) where: Base-Base interactions energy: -928.745 where: short stacking energy: -391.121 Base-Backbone interact. energy: -1.286 local terms energy: -385.311820 where: bonds (distance) C4'-P energy: -70.275 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -75.474 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -107.719 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1206.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.153402 (E_RNA) where: Base-Base interactions energy: -846.837 where: short stacking energy: -382.934 Base-Backbone interact. energy: -2.292 local terms energy: -361.025023 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -71.927 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -94.758 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1201.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.006749 (E_RNA) where: Base-Base interactions energy: -851.863 where: short stacking energy: -337.033 Base-Backbone interact. energy: 0.041 local terms energy: -351.184468 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -75.079 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -91.718 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1107.596928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.596928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.658362 (E_RNA) where: Base-Base interactions energy: -785.656 where: short stacking energy: -331.664 Base-Backbone interact. energy: 1.212 local terms energy: -327.214911 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1007.785129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.785129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.158762 (E_RNA) where: Base-Base interactions energy: -720.356 where: short stacking energy: -297.159 Base-Backbone interact. energy: -0.898 local terms energy: -287.904851 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -71.225 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -986.020506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.020506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.911663 (E_RNA) where: Base-Base interactions energy: -704.470 where: short stacking energy: -287.546 Base-Backbone interact. energy: -0.761 local terms energy: -283.680394 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -61.161 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -952.849669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.849669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.703008 (E_RNA) where: Base-Base interactions energy: -708.909 where: short stacking energy: -283.808 Base-Backbone interact. energy: 0.796 local terms energy: -247.589618 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -51.507 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1393.130430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.130430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.820215 (E_RNA) where: Base-Base interactions energy: -971.685 where: short stacking energy: -424.473 Base-Backbone interact. energy: -1.116 local terms energy: -422.018878 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -88.097 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -119.383 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1364.912667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.912667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.151459 (E_RNA) where: Base-Base interactions energy: -963.956 where: short stacking energy: -398.878 Base-Backbone interact. energy: 1.940 local terms energy: -405.135747 where: bonds (distance) C4'-P energy: -78.972 bonds (distance) P-C4' energy: -71.859 flat angles C4'-P-C4' energy: -91.215 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -112.977 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1331.023543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.023543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.007105 (E_RNA) where: Base-Base interactions energy: -954.913 where: short stacking energy: -382.453 Base-Backbone interact. energy: -3.616 local terms energy: -374.478249 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -107.941 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1324.449543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.449543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.775966 (E_RNA) where: Base-Base interactions energy: -928.461 where: short stacking energy: -383.674 Base-Backbone interact. energy: -2.130 local terms energy: -396.184645 where: bonds (distance) C4'-P energy: -70.886 bonds (distance) P-C4' energy: -81.788 flat angles C4'-P-C4' energy: -80.815 flat angles P-C4'-P energy: -56.828 tors. eta vs tors. theta energy: -105.868 Dist. restrs. and SS energy: 2.326 (S_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: 240 Temperature: 1.100000 Total energy: -1257.786628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.786628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.317136 (E_RNA) where: Base-Base interactions energy: -904.161 where: short stacking energy: -359.392 Base-Backbone interact. energy: -3.135 local terms energy: -352.021301 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -54.555 tors. eta vs tors. theta energy: -87.974 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1134.188113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.188113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.784626 (E_RNA) where: Base-Base interactions energy: -795.375 where: short stacking energy: -332.867 Base-Backbone interact. energy: -3.046 local terms energy: -342.363181 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: 6.597 (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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1023.547015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.547015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.097244 (E_RNA) where: Base-Base interactions energy: -731.104 where: short stacking energy: -324.716 Base-Backbone interact. energy: -0.855 local terms energy: -295.138495 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -69.900 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1049.707442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.707442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.430419 (E_RNA) where: Base-Base interactions energy: -738.835 where: short stacking energy: -289.088 Base-Backbone interact. energy: -0.847 local terms energy: -316.747951 where: bonds (distance) C4'-P energy: -74.827 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -69.141 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1001.341056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.341056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.096209 (E_RNA) where: Base-Base interactions energy: -715.093 where: short stacking energy: -272.799 Base-Backbone interact. energy: -1.361 local terms energy: -286.642100 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1010.718870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.718870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.240238 (E_RNA) where: Base-Base interactions energy: -727.727 where: short stacking energy: -287.379 Base-Backbone interact. energy: -1.783 local terms energy: -283.730401 where: bonds (distance) C4'-P energy: -63.767 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -53.460 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1407.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.441512 (E_RNA) where: Base-Base interactions energy: -981.764 where: short stacking energy: -425.405 Base-Backbone interact. energy: -0.735 local terms energy: -426.942168 where: bonds (distance) C4'-P energy: -79.421 bonds (distance) P-C4' energy: -80.898 flat angles C4'-P-C4' energy: -89.296 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1352.612562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.612562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.592172 (E_RNA) where: Base-Base interactions energy: -944.459 where: short stacking energy: -386.831 Base-Backbone interact. energy: -2.700 local terms energy: -406.433190 where: bonds (distance) C4'-P energy: -70.396 bonds (distance) P-C4' energy: -79.173 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -57.615 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1319.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.731867 (E_RNA) where: Base-Base interactions energy: -942.868 where: short stacking energy: -387.884 Base-Backbone interact. energy: -2.365 local terms energy: -376.499066 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -55.843 tors. eta vs tors. theta energy: -109.221 Dist. restrs. and SS energy: 2.020 (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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1301.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.341921 (E_RNA) where: Base-Base interactions energy: -911.002 where: short stacking energy: -375.458 Base-Backbone interact. energy: -2.678 local terms energy: -390.661938 where: bonds (distance) C4'-P energy: -73.954 bonds (distance) P-C4' energy: -79.587 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -59.999 tors. eta vs tors. theta energy: -98.902 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1251.123273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.123273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.953223 (E_RNA) where: Base-Base interactions energy: -887.380 where: short stacking energy: -370.872 Base-Backbone interact. energy: -0.255 local terms energy: -365.318355 where: bonds (distance) C4'-P energy: -73.428 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -102.526 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1183.007244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.878012 (E_RNA) where: Base-Base interactions energy: -825.017 where: short stacking energy: -327.335 Base-Backbone interact. energy: -1.289 local terms energy: -360.572720 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -95.723 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1059.565927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.565927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.448191 (E_RNA) where: Base-Base interactions energy: -748.219 where: short stacking energy: -315.309 Base-Backbone interact. energy: 4.211 local terms energy: -317.440486 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -77.132 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1026.191404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.191404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.659377 (E_RNA) where: Base-Base interactions energy: -721.281 where: short stacking energy: -298.030 Base-Backbone interact. energy: 0.044 local terms energy: -307.422950 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -74.859 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -65.584 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1051.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.772130 (E_RNA) where: Base-Base interactions energy: -743.771 where: short stacking energy: -299.982 Base-Backbone interact. energy: -0.722 local terms energy: -309.279008 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -82.738 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -963.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.012125 (E_RNA) where: Base-Base interactions energy: -698.686 where: short stacking energy: -287.067 Base-Backbone interact. energy: 2.089 local terms energy: -268.414826 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -70.659 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1389.903357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.903357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.698828 (E_RNA) where: Base-Base interactions energy: -971.220 where: short stacking energy: -421.052 Base-Backbone interact. energy: -4.363 local terms energy: -416.115930 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -83.554 flat angles C4'-P-C4' energy: -87.061 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -123.995 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1363.627885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.627885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.120643 (E_RNA) where: Base-Base interactions energy: -984.901 where: short stacking energy: -402.939 Base-Backbone interact. energy: -2.311 local terms energy: -377.908826 where: bonds (distance) C4'-P energy: -75.926 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -106.615 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1315.249181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.249181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.563907 (E_RNA) where: Base-Base interactions energy: -937.871 where: short stacking energy: -384.921 Base-Backbone interact. energy: -2.041 local terms energy: -376.651337 where: bonds (distance) C4'-P energy: -74.813 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -102.865 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1290.282643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.282643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.863760 (E_RNA) where: Base-Base interactions energy: -932.592 where: short stacking energy: -372.714 Base-Backbone interact. energy: -0.013 local terms energy: -360.259554 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -92.327 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1236.838259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.838259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.777373 (E_RNA) where: Base-Base interactions energy: -867.813 where: short stacking energy: -366.023 Base-Backbone interact. energy: -0.833 local terms energy: -370.130785 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -76.131 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -95.920 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1144.167979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.167979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.164943 (E_RNA) where: Base-Base interactions energy: -814.198 where: short stacking energy: -343.348 Base-Backbone interact. energy: -1.555 local terms energy: -333.412537 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -89.639 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1048.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.829789 (E_RNA) where: Base-Base interactions energy: -755.236 where: short stacking energy: -319.293 Base-Backbone interact. energy: -0.009 local terms energy: -295.584298 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1031.904009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.904009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.458053 (E_RNA) where: Base-Base interactions energy: -709.806 where: short stacking energy: -295.795 Base-Backbone interact. energy: -0.143 local terms energy: -324.509131 where: bonds (distance) C4'-P energy: -71.006 bonds (distance) P-C4' energy: -67.492 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -77.586 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1029.692650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.692650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.829110 (E_RNA) where: Base-Base interactions energy: -729.032 where: short stacking energy: -285.914 Base-Backbone interact. energy: -0.553 local terms energy: -302.244331 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -73.531 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -64.997 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -988.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.576019 (E_RNA) where: Base-Base interactions energy: -675.310 where: short stacking energy: -286.708 Base-Backbone interact. energy: -1.428 local terms energy: -313.838282 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -80.945 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: 243 Temperature: 0.900000 Total energy: -1391.311078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.311078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.395495 (E_RNA) where: Base-Base interactions energy: -983.862 where: short stacking energy: -416.560 Base-Backbone interact. energy: -2.166 local terms energy: -406.366943 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -77.868 flat angles P-C4'-P energy: -63.093 tors. eta vs tors. theta energy: -122.158 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1349.560842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.560842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.796874 (E_RNA) where: Base-Base interactions energy: -938.786 where: short stacking energy: -400.206 Base-Backbone interact. energy: -4.297 local terms energy: -407.713962 where: bonds (distance) C4'-P energy: -76.154 bonds (distance) P-C4' energy: -69.887 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -114.634 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1325.483723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.483723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.336907 (E_RNA) where: Base-Base interactions energy: -952.381 where: short stacking energy: -400.997 Base-Backbone interact. energy: -1.626 local terms energy: -373.330409 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -85.572 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -106.568 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1307.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.986239 (E_RNA) where: Base-Base interactions energy: -932.258 where: short stacking energy: -381.987 Base-Backbone interact. energy: -1.764 local terms energy: -375.963631 where: bonds (distance) C4'-P energy: -72.833 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -98.066 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1225.698447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.698447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.719149 (E_RNA) where: Base-Base interactions energy: -862.791 where: short stacking energy: -362.975 Base-Backbone interact. energy: 2.369 local terms energy: -366.297790 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -73.527 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -54.269 tors. eta vs tors. theta energy: -100.761 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1160.929444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.929444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.414121 (E_RNA) where: Base-Base interactions energy: -824.484 where: short stacking energy: -355.384 Base-Backbone interact. energy: -1.371 local terms energy: -341.559453 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -73.731 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 6.485 (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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1060.767858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.767858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.697798 (E_RNA) where: Base-Base interactions energy: -727.649 where: short stacking energy: -293.677 Base-Backbone interact. energy: -0.371 local terms energy: -333.677481 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1031.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.698553 (E_RNA) where: Base-Base interactions energy: -721.452 where: short stacking energy: -298.983 Base-Backbone interact. energy: -2.190 local terms energy: -311.056608 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -70.049 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1010.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.371301 (E_RNA) where: Base-Base interactions energy: -717.404 where: short stacking energy: -286.471 Base-Backbone interact. energy: 0.688 local terms energy: -295.654829 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -59.277 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -958.339717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.339717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.790616 (E_RNA) where: Base-Base interactions energy: -688.540 where: short stacking energy: -268.701 Base-Backbone interact. energy: 0.466 local terms energy: -272.717194 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -61.292 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1368.270097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.270097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.763761 (E_RNA) where: Base-Base interactions energy: -951.373 where: short stacking energy: -387.358 Base-Backbone interact. energy: -3.184 local terms energy: -415.207068 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -83.423 flat angles P-C4'-P energy: -63.853 tors. eta vs tors. theta energy: -110.794 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1358.194177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.194177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.645948 (E_RNA) where: Base-Base interactions energy: -961.450 where: short stacking energy: -412.009 Base-Backbone interact. energy: -2.727 local terms energy: -395.468929 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -87.080 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -115.578 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1323.673222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.673222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.239923 (E_RNA) where: Base-Base interactions energy: -937.946 where: short stacking energy: -367.504 Base-Backbone interact. energy: 1.786 local terms energy: -389.079644 where: bonds (distance) C4'-P energy: -77.191 bonds (distance) P-C4' energy: -78.108 flat angles C4'-P-C4' energy: -82.640 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -106.703 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1275.056452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.056452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.889367 (E_RNA) where: Base-Base interactions energy: -902.270 where: short stacking energy: -370.219 Base-Backbone interact. energy: -2.943 local terms energy: -373.675903 where: bonds (distance) C4'-P energy: -65.856 bonds (distance) P-C4' energy: -72.419 flat angles C4'-P-C4' energy: -81.870 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -97.539 Dist. restrs. and SS energy: 3.833 (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: 244 Temperature: 1.100000 Total energy: -1219.619170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.619170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.040894 (E_RNA) where: Base-Base interactions energy: -884.727 where: short stacking energy: -358.443 Base-Backbone interact. energy: 0.523 local terms energy: -336.837416 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1150.107953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.107953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.530604 (E_RNA) where: Base-Base interactions energy: -820.252 where: short stacking energy: -342.688 Base-Backbone interact. energy: 1.595 local terms energy: -337.873682 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: 6.423 (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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1054.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.865948 (E_RNA) where: Base-Base interactions energy: -738.256 where: short stacking energy: -322.210 Base-Backbone interact. energy: 0.017 local terms energy: -318.627181 where: bonds (distance) C4'-P energy: -62.154 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -70.985 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -80.779 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1049.465857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.465857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.401619 (E_RNA) where: Base-Base interactions energy: -721.821 where: short stacking energy: -293.021 Base-Backbone interact. energy: -2.304 local terms energy: -327.276574 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -74.785 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1003.909909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.909909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.891577 (E_RNA) where: Base-Base interactions energy: -688.050 where: short stacking energy: -272.867 Base-Backbone interact. energy: -1.704 local terms energy: -315.138076 where: bonds (distance) C4'-P energy: -67.560 bonds (distance) P-C4' energy: -80.164 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -964.484714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.484714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.734434 (E_RNA) where: Base-Base interactions energy: -689.661 where: short stacking energy: -253.034 Base-Backbone interact. energy: 0.421 local terms energy: -279.494421 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -55.215 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1400.887699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.887699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.612096 (E_RNA) where: Base-Base interactions energy: -988.753 where: short stacking energy: -410.294 Base-Backbone interact. energy: -2.152 local terms energy: -411.706754 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -115.804 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1385.160937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.160937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.713655 (E_RNA) where: Base-Base interactions energy: -978.159 where: short stacking energy: -419.854 Base-Backbone interact. energy: -2.583 local terms energy: -405.971214 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -117.831 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1329.884072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.884072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.285390 (E_RNA) where: Base-Base interactions energy: -946.200 where: short stacking energy: -392.617 Base-Backbone interact. energy: 5.118 local terms energy: -390.203853 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -88.344 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -103.956 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1304.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.809243 (E_RNA) where: Base-Base interactions energy: -926.915 where: short stacking energy: -377.504 Base-Backbone interact. energy: -0.758 local terms energy: -379.135484 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -75.246 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -102.245 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1221.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.909990 (E_RNA) where: Base-Base interactions energy: -884.213 where: short stacking energy: -365.012 Base-Backbone interact. energy: -1.699 local terms energy: -336.997679 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -96.942 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1128.398728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.398728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.205060 (E_RNA) where: Base-Base interactions energy: -805.230 where: short stacking energy: -338.931 Base-Backbone interact. energy: -2.929 local terms energy: -325.045815 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1065.380754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.380754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.294660 (E_RNA) where: Base-Base interactions energy: -747.294 where: short stacking energy: -300.913 Base-Backbone interact. energy: -0.882 local terms energy: -318.118297 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -74.274 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1029.897342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.897342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.485294 (E_RNA) where: Base-Base interactions energy: -714.566 where: short stacking energy: -310.920 Base-Backbone interact. energy: 5.183 local terms energy: -322.102514 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -74.805 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -991.155647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.155647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.701311 (E_RNA) where: Base-Base interactions energy: -692.092 where: short stacking energy: -275.292 Base-Backbone interact. energy: -1.978 local terms energy: -298.631943 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -70.963 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1002.319517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.319517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.708581 (E_RNA) where: Base-Base interactions energy: -740.441 where: short stacking energy: -319.161 Base-Backbone interact. energy: 5.691 local terms energy: -268.957929 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1395.241213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.241213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.964926 (E_RNA) where: Base-Base interactions energy: -969.999 where: short stacking energy: -407.544 Base-Backbone interact. energy: -1.742 local terms energy: -425.223853 where: bonds (distance) C4'-P energy: -71.634 bonds (distance) P-C4' energy: -77.296 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -123.495 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1360.096836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.232926 (E_RNA) where: Base-Base interactions energy: -961.124 where: short stacking energy: -407.332 Base-Backbone interact. energy: -2.242 local terms energy: -397.867526 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -115.686 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1332.189139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.189139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.335131 (E_RNA) where: Base-Base interactions energy: -928.419 where: short stacking energy: -409.522 Base-Backbone interact. energy: 0.158 local terms energy: -405.073587 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -79.988 flat angles C4'-P-C4' energy: -85.855 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -105.708 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: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1285.316113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.316113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.366825 (E_RNA) where: Base-Base interactions energy: -918.665 where: short stacking energy: -374.264 Base-Backbone interact. energy: -0.840 local terms energy: -367.862092 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -82.540 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1242.559898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.559898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.169071 (E_RNA) where: Base-Base interactions energy: -882.262 where: short stacking energy: -354.438 Base-Backbone interact. energy: 0.352 local terms energy: -362.258689 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -61.243 tors. eta vs tors. theta energy: -92.269 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1156.613887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.613887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.863127 (E_RNA) where: Base-Base interactions energy: -801.970 where: short stacking energy: -322.919 Base-Backbone interact. energy: -2.779 local terms energy: -357.114249 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -89.193 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1083.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.645268 (E_RNA) where: Base-Base interactions energy: -765.914 where: short stacking energy: -311.317 Base-Backbone interact. energy: -0.530 local terms energy: -319.201930 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -76.645 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -80.051 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1030.713401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.713401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.267095 (E_RNA) where: Base-Base interactions energy: -743.998 where: short stacking energy: -293.358 Base-Backbone interact. energy: 0.209 local terms energy: -288.478027 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -69.601 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -993.391714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.391714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.005853 (E_RNA) where: Base-Base interactions energy: -697.038 where: short stacking energy: -262.337 Base-Backbone interact. energy: 4.359 local terms energy: -303.327086 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -60.076 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -942.910618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.910618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.696444 (E_RNA) where: Base-Base interactions energy: -665.134 where: short stacking energy: -276.801 Base-Backbone interact. energy: -0.564 local terms energy: -278.998280 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -62.856 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -51.692 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1396.212082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.212082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.305396 (E_RNA) where: Base-Base interactions energy: -987.815 where: short stacking energy: -404.898 Base-Backbone interact. energy: 1.841 local terms energy: -412.331894 where: bonds (distance) C4'-P energy: -78.818 bonds (distance) P-C4' energy: -69.480 flat angles C4'-P-C4' energy: -92.334 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -118.042 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1377.611412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.611412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.951149 (E_RNA) where: Base-Base interactions energy: -959.569 where: short stacking energy: -387.002 Base-Backbone interact. energy: -2.266 local terms energy: -417.115957 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -86.458 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -113.141 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1332.733120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.479285 (E_RNA) where: Base-Base interactions energy: -944.844 where: short stacking energy: -414.764 Base-Backbone interact. energy: -2.387 local terms energy: -387.248299 where: bonds (distance) C4'-P energy: -63.853 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -88.519 flat angles P-C4'-P energy: -57.410 tors. eta vs tors. theta energy: -112.924 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1299.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.591391 (E_RNA) where: Base-Base interactions energy: -919.988 where: short stacking energy: -386.545 Base-Backbone interact. energy: -1.811 local terms energy: -380.792107 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -101.641 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1215.133382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.435794 (E_RNA) where: Base-Base interactions energy: -862.977 where: short stacking energy: -355.619 Base-Backbone interact. energy: -0.682 local terms energy: -352.776872 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -55.175 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 1.302 (S_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: 247 Temperature: 1.150000 Total energy: -1150.782856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.782856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.850533 (E_RNA) where: Base-Base interactions energy: -811.113 where: short stacking energy: -337.219 Base-Backbone interact. energy: -0.880 local terms energy: -341.857084 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -91.756 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1065.324445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.324445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.150021 (E_RNA) where: Base-Base interactions energy: -741.837 where: short stacking energy: -310.029 Base-Backbone interact. energy: -0.384 local terms energy: -324.929012 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -74.285 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -65.844 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1024.299534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.299534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.539637 (E_RNA) where: Base-Base interactions energy: -733.036 where: short stacking energy: -292.002 Base-Backbone interact. energy: 0.907 local terms energy: -293.410935 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -81.189 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -61.320 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -995.518591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.518591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.563688 (E_RNA) where: Base-Base interactions energy: -724.059 where: short stacking energy: -284.753 Base-Backbone interact. energy: 2.410 local terms energy: -275.914027 where: bonds (distance) C4'-P energy: -64.015 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -60.216 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -941.805287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.946899 (E_RNA) where: Base-Base interactions energy: -652.536 where: short stacking energy: -264.237 Base-Backbone interact. energy: -0.925 local terms energy: -290.486328 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -61.912 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1389.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.706806 (E_RNA) where: Base-Base interactions energy: -996.674 where: short stacking energy: -414.230 Base-Backbone interact. energy: -0.950 local terms energy: -394.082879 where: bonds (distance) C4'-P energy: -72.725 bonds (distance) P-C4' energy: -79.092 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -113.539 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1387.502315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.502315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.295701 (E_RNA) where: Base-Base interactions energy: -963.561 where: short stacking energy: -407.177 Base-Backbone interact. energy: -2.560 local terms energy: -423.174653 where: bonds (distance) C4'-P energy: -66.541 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -92.377 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -120.223 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1333.497503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.497503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.033308 (E_RNA) where: Base-Base interactions energy: -950.830 where: short stacking energy: -410.161 Base-Backbone interact. energy: -2.638 local terms energy: -381.565770 where: bonds (distance) C4'-P energy: -68.264 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -109.197 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1281.561101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.561101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.721821 (E_RNA) where: Base-Base interactions energy: -923.796 where: short stacking energy: -376.131 Base-Backbone interact. energy: -0.488 local terms energy: -360.437485 where: bonds (distance) C4'-P energy: -64.588 bonds (distance) P-C4' energy: -75.344 flat angles C4'-P-C4' energy: -80.309 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -90.049 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1210.267928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.267928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.299519 (E_RNA) where: Base-Base interactions energy: -854.602 where: short stacking energy: -355.373 Base-Backbone interact. energy: -3.248 local terms energy: -354.449548 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -53.764 tors. eta vs tors. theta energy: -85.730 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1159.368466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.368466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.672028 (E_RNA) where: Base-Base interactions energy: -821.933 where: short stacking energy: -345.427 Base-Backbone interact. energy: -2.011 local terms energy: -339.727925 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -63.653 flat angles C4'-P-C4' energy: -69.780 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -92.324 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1110.432295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.432295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.908130 (E_RNA) where: Base-Base interactions energy: -801.462 where: short stacking energy: -334.131 Base-Backbone interact. energy: 0.303 local terms energy: -310.749456 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -60.001 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -83.994 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1042.340404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.340404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.145766 (E_RNA) where: Base-Base interactions energy: -730.516 where: short stacking energy: -306.407 Base-Backbone interact. energy: 1.581 local terms energy: -315.210394 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -79.671 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -973.954890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.954890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.087215 (E_RNA) where: Base-Base interactions energy: -681.153 where: short stacking energy: -261.875 Base-Backbone interact. energy: 2.342 local terms energy: -298.276573 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -927.630320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.630320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.478832 (E_RNA) where: Base-Base interactions energy: -645.406 where: short stacking energy: -260.546 Base-Backbone interact. energy: -0.931 local terms energy: -285.141262 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -67.241 flat angles C4'-P-C4' energy: -71.758 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1383.905720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.905720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.695197 (E_RNA) where: Base-Base interactions energy: -982.318 where: short stacking energy: -400.040 Base-Backbone interact. energy: -3.492 local terms energy: -399.885328 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -105.348 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1377.716146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.716146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.839326 (E_RNA) where: Base-Base interactions energy: -971.531 where: short stacking energy: -394.671 Base-Backbone interact. energy: -1.375 local terms energy: -405.933184 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -120.499 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1341.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.847159 (E_RNA) where: Base-Base interactions energy: -949.390 where: short stacking energy: -389.573 Base-Backbone interact. energy: -3.691 local terms energy: -389.766252 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -86.380 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -109.770 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1253.404230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.404230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.005467 (E_RNA) where: Base-Base interactions energy: -878.347 where: short stacking energy: -367.062 Base-Backbone interact. energy: -0.793 local terms energy: -375.865429 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -81.271 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -103.888 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1249.179795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.179795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.227211 (E_RNA) where: Base-Base interactions energy: -869.160 where: short stacking energy: -355.726 Base-Backbone interact. energy: -1.545 local terms energy: -380.521999 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -69.269 flat angles C4'-P-C4' energy: -83.581 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -102.365 Dist. restrs. and SS energy: 2.047 (S_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: 249 Temperature: 1.150000 Total energy: -1168.588826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.588826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.414647 (E_RNA) where: Base-Base interactions energy: -832.962 where: short stacking energy: -348.995 Base-Backbone interact. energy: -0.392 local terms energy: -339.060965 where: bonds (distance) C4'-P energy: -63.096 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -91.978 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1070.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.755652 (E_RNA) where: Base-Base interactions energy: -755.828 where: short stacking energy: -320.653 Base-Backbone interact. energy: 2.255 local terms energy: -319.182500 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -51.996 tors. eta vs tors. theta energy: -78.842 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1028.145516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.145516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.901239 (E_RNA) where: Base-Base interactions energy: -721.861 where: short stacking energy: -294.871 Base-Backbone interact. energy: -0.395 local terms energy: -307.645603 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1001.191048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.191048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.593288 (E_RNA) where: Base-Base interactions energy: -717.015 where: short stacking energy: -283.943 Base-Backbone interact. energy: -1.227 local terms energy: -285.350834 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -69.388 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -945.037925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.037925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.570345 (E_RNA) where: Base-Base interactions energy: -650.277 where: short stacking energy: -264.685 Base-Backbone interact. energy: -2.811 local terms energy: -294.482475 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. 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: -1398.231594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.231594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.458419 (E_RNA) where: Base-Base interactions energy: -977.469 where: short stacking energy: -399.900 Base-Backbone interact. energy: 0.045 local terms energy: -422.034369 where: bonds (distance) C4'-P energy: -79.360 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -124.495 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1354.063097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.063097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.191179 (E_RNA) where: Base-Base interactions energy: -950.820 where: short stacking energy: -396.245 Base-Backbone interact. energy: -1.909 local terms energy: -403.462245 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -79.323 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -55.983 tors. eta vs tors. theta energy: -112.027 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: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1310.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.892424 (E_RNA) where: Base-Base interactions energy: -927.753 where: short stacking energy: -374.405 Base-Backbone interact. energy: 0.970 local terms energy: -385.109219 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -79.790 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -103.944 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1213.067122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.067122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.985632 (E_RNA) where: Base-Base interactions energy: -853.418 where: short stacking energy: -337.964 Base-Backbone interact. energy: -1.777 local terms energy: -359.790343 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -45.081 tors. eta vs tors. theta energy: -98.141 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1260.702104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.702104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.705070 (E_RNA) where: Base-Base interactions energy: -897.888 where: short stacking energy: -355.267 Base-Backbone interact. energy: -0.677 local terms energy: -365.139833 where: bonds (distance) C4'-P energy: -72.073 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -80.437 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -100.556 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1149.713068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.713068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.693385 (E_RNA) where: Base-Base interactions energy: -816.487 where: short stacking energy: -345.525 Base-Backbone interact. energy: -0.945 local terms energy: -337.260856 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -88.625 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1077.543218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.543218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.203878 (E_RNA) where: Base-Base interactions energy: -759.046 where: short stacking energy: -313.750 Base-Backbone interact. energy: -0.689 local terms energy: -319.468543 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1050.374850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.374850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.655343 (E_RNA) where: Base-Base interactions energy: -746.185 where: short stacking energy: -306.131 Base-Backbone interact. energy: 1.300 local terms energy: -306.770700 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -73.555 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1001.045634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.045634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.375282 (E_RNA) where: Base-Base interactions energy: -686.840 where: short stacking energy: -283.801 Base-Backbone interact. energy: -0.711 local terms energy: -314.823941 where: bonds (distance) C4'-P energy: -68.411 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -950.911678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.911678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.131612 (E_RNA) where: Base-Base interactions energy: -661.274 where: short stacking energy: -255.621 Base-Backbone interact. energy: 2.053 local terms energy: -294.911225 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -68.429 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -63.441 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1407.397055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.397055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.021810 (E_RNA) where: Base-Base interactions energy: -1009.051 where: short stacking energy: -415.825 Base-Backbone interact. energy: -3.188 local terms energy: -396.783066 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -118.416 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1364.135630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.946411 (E_RNA) where: Base-Base interactions energy: -974.673 where: short stacking energy: -386.635 Base-Backbone interact. energy: -1.465 local terms energy: -389.808090 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -91.161 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -109.912 Dist. restrs. and SS energy: 1.811 (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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1338.993986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.993986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.528224 (E_RNA) where: Base-Base interactions energy: -960.226 where: short stacking energy: -403.213 Base-Backbone interact. energy: -0.870 local terms energy: -379.431542 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -110.506 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1259.296656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.296656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.942981 (E_RNA) where: Base-Base interactions energy: -903.903 where: short stacking energy: -373.137 Base-Backbone interact. energy: 2.042 local terms energy: -360.081630 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -80.005 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -99.738 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1208.030202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.030202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.936459 (E_RNA) where: Base-Base interactions energy: -857.463 where: short stacking energy: -360.040 Base-Backbone interact. energy: -1.350 local terms energy: -351.123296 where: bonds (distance) C4'-P energy: -62.076 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -96.903 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1159.194338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.194338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.807872 (E_RNA) where: Base-Base interactions energy: -820.126 where: short stacking energy: -330.255 Base-Backbone interact. energy: -1.347 local terms energy: -342.335072 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -75.473 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -90.638 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1093.646356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.646356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.556684 (E_RNA) where: Base-Base interactions energy: -782.469 where: short stacking energy: -341.353 Base-Backbone interact. energy: 1.717 local terms energy: -313.804367 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -67.645 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -86.870 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1062.257434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.257434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.262975 (E_RNA) where: Base-Base interactions energy: -745.269 where: short stacking energy: -311.498 Base-Backbone interact. energy: 0.426 local terms energy: -319.419904 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -90.189 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -973.585727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.585727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.077105 (E_RNA) where: Base-Base interactions energy: -673.532 where: short stacking energy: -268.022 Base-Backbone interact. energy: -1.383 local terms energy: -300.161405 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -71.877 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -934.181130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.181130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.229766 (E_RNA) where: Base-Base interactions energy: -661.572 where: short stacking energy: -255.767 Base-Backbone interact. energy: 0.039 local terms energy: -277.695827 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -52.007 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1397.050117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.050117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.446725 (E_RNA) where: Base-Base interactions energy: -976.898 where: short stacking energy: -421.663 Base-Backbone interact. energy: -0.062 local terms energy: -421.487134 where: bonds (distance) C4'-P energy: -80.146 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -63.094 tors. eta vs tors. theta energy: -121.602 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1352.741079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.741079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.827199 (E_RNA) where: Base-Base interactions energy: -957.832 where: short stacking energy: -395.072 Base-Backbone interact. energy: -4.144 local terms energy: -391.850408 where: bonds (distance) C4'-P energy: -71.195 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -77.575 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -111.326 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1348.231799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.231799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.247508 (E_RNA) where: Base-Base interactions energy: -936.101 where: short stacking energy: -386.796 Base-Backbone interact. energy: -2.453 local terms energy: -410.693520 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -85.971 flat angles C4'-P-C4' energy: -85.104 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -108.960 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1232.372707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.372707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.268483 (E_RNA) where: Base-Base interactions energy: -874.539 where: short stacking energy: -353.772 Base-Backbone interact. energy: 2.285 local terms energy: -364.014378 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -92.831 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1228.551173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.066421 (E_RNA) where: Base-Base interactions energy: -863.660 where: short stacking energy: -352.959 Base-Backbone interact. energy: -0.864 local terms energy: -365.541874 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -74.458 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -92.354 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1122.514797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.514797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.419751 (E_RNA) where: Base-Base interactions energy: -783.321 where: short stacking energy: -312.047 Base-Backbone interact. energy: -3.865 local terms energy: -339.233670 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -83.203 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1106.406878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.406878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.814109 (E_RNA) where: Base-Base interactions energy: -770.549 where: short stacking energy: -320.273 Base-Backbone interact. energy: -1.284 local terms energy: -335.981473 where: bonds (distance) C4'-P energy: -65.301 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -87.261 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1034.927815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.927815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.193479 (E_RNA) where: Base-Base interactions energy: -713.213 where: short stacking energy: -293.884 Base-Backbone interact. energy: -1.736 local terms energy: -321.244371 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -71.168 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1000.045432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.045432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.292113 (E_RNA) where: Base-Base interactions energy: -707.115 where: short stacking energy: -298.695 Base-Backbone interact. energy: 2.830 local terms energy: -298.006584 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -73.366 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -914.556175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.556175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.446378 (E_RNA) where: Base-Base interactions energy: -646.167 where: short stacking energy: -266.700 Base-Backbone interact. energy: 0.154 local terms energy: -272.433555 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1399.537543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.120580 (E_RNA) where: Base-Base interactions energy: -999.680 where: short stacking energy: -412.034 Base-Backbone interact. energy: -1.820 local terms energy: -399.620226 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -53.209 tors. eta vs tors. theta energy: -123.649 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1355.484212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.484212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.641567 (E_RNA) where: Base-Base interactions energy: -943.245 where: short stacking energy: -388.319 Base-Backbone interact. energy: -0.772 local terms energy: -412.624383 where: bonds (distance) C4'-P energy: -83.816 bonds (distance) P-C4' energy: -77.202 flat angles C4'-P-C4' energy: -85.155 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -114.131 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1325.525332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.525332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.489022 (E_RNA) where: Base-Base interactions energy: -930.453 where: short stacking energy: -383.317 Base-Backbone interact. energy: -2.810 local terms energy: -394.225668 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -76.159 flat angles C4'-P-C4' energy: -83.971 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -107.777 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1309.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.128580 (E_RNA) where: Base-Base interactions energy: -929.148 where: short stacking energy: -393.703 Base-Backbone interact. energy: -0.284 local terms energy: -382.696140 where: bonds (distance) C4'-P energy: -71.160 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -101.997 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1239.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.247493 (E_RNA) where: Base-Base interactions energy: -877.826 where: short stacking energy: -366.982 Base-Backbone interact. energy: -0.888 local terms energy: -362.533811 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -77.823 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -107.396 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1140.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.837384 (E_RNA) where: Base-Base interactions energy: -820.272 where: short stacking energy: -332.330 Base-Backbone interact. energy: -0.901 local terms energy: -322.663876 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -81.007 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -82.526 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: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1103.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.519728 (E_RNA) where: Base-Base interactions energy: -798.509 where: short stacking energy: -332.053 Base-Backbone interact. energy: -0.567 local terms energy: -305.444165 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -78.428 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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1021.129858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.129858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.093759 (E_RNA) where: Base-Base interactions energy: -741.285 where: short stacking energy: -297.728 Base-Backbone interact. energy: -1.238 local terms energy: -280.571380 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -981.804295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.804295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.140173 (E_RNA) where: Base-Base interactions energy: -709.301 where: short stacking energy: -279.738 Base-Backbone interact. energy: -2.404 local terms energy: -273.435227 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -954.122629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.122629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.700516 (E_RNA) where: Base-Base interactions energy: -678.195 where: short stacking energy: -270.093 Base-Backbone interact. energy: 0.462 local terms energy: -277.967980 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1384.889881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.889881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.522768 (E_RNA) where: Base-Base interactions energy: -970.741 where: short stacking energy: -407.880 Base-Backbone interact. energy: -1.334 local terms energy: -413.448294 where: bonds (distance) C4'-P energy: -82.077 bonds (distance) P-C4' energy: -76.537 flat angles C4'-P-C4' energy: -91.743 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -109.330 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1354.073791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.073791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.005647 (E_RNA) where: Base-Base interactions energy: -952.800 where: short stacking energy: -395.916 Base-Backbone interact. energy: -4.185 local terms energy: -398.021166 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -123.608 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1316.767282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.767282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.818240 (E_RNA) where: Base-Base interactions energy: -935.289 where: short stacking energy: -392.338 Base-Backbone interact. energy: -3.632 local terms energy: -379.896743 where: bonds (distance) C4'-P energy: -81.344 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -107.694 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1266.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.764516 (E_RNA) where: Base-Base interactions energy: -896.952 where: short stacking energy: -372.996 Base-Backbone interact. energy: -0.098 local terms energy: -371.714970 where: bonds (distance) C4'-P energy: -68.334 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -95.934 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1235.349251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.349251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.791676 (E_RNA) where: Base-Base interactions energy: -853.852 where: short stacking energy: -359.934 Base-Backbone interact. energy: -2.067 local terms energy: -380.872693 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -80.148 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -98.227 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1130.836144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.836144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.536356 (E_RNA) where: Base-Base interactions energy: -803.421 where: short stacking energy: -309.263 Base-Backbone interact. energy: 2.661 local terms energy: -333.776662 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -83.977 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1119.863895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.863895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.003445 (E_RNA) where: Base-Base interactions energy: -792.432 where: short stacking energy: -328.500 Base-Backbone interact. energy: 0.216 local terms energy: -328.787761 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -58.010 flat angles C4'-P-C4' energy: -69.728 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1037.260314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.339930 (E_RNA) where: Base-Base interactions energy: -733.413 where: short stacking energy: -299.341 Base-Backbone interact. energy: 1.307 local terms energy: -310.234172 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -70.121 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: 5.080 (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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -993.152400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.152400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.233069 (E_RNA) where: Base-Base interactions energy: -698.275 where: short stacking energy: -283.263 Base-Backbone interact. energy: 1.376 local terms energy: -300.333912 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -66.250 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -940.946538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.946538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.734307 (E_RNA) where: Base-Base interactions energy: -663.467 where: short stacking energy: -273.256 Base-Backbone interact. energy: 0.137 local terms energy: -280.404228 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -58.482 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1400.145804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.145804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.328092 (E_RNA) where: Base-Base interactions energy: -996.575 where: short stacking energy: -416.207 Base-Backbone interact. energy: -3.539 local terms energy: -401.214852 where: bonds (distance) C4'-P energy: -69.602 bonds (distance) P-C4' energy: -65.763 flat angles C4'-P-C4' energy: -90.611 flat angles P-C4'-P energy: -59.671 tors. eta vs tors. theta energy: -115.567 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1368.720580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.720580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.041137 (E_RNA) where: Base-Base interactions energy: -973.797 where: short stacking energy: -399.238 Base-Backbone interact. energy: -2.007 local terms energy: -394.237094 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -73.344 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -112.950 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1336.246855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.246855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.766590 (E_RNA) where: Base-Base interactions energy: -948.018 where: short stacking energy: -394.363 Base-Backbone interact. energy: -3.941 local terms energy: -385.807817 where: bonds (distance) C4'-P energy: -68.053 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -82.049 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -108.897 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1252.511820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.511820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.012452 (E_RNA) where: Base-Base interactions energy: -907.541 where: short stacking energy: -361.908 Base-Backbone interact. energy: 2.604 local terms energy: -350.075828 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -78.576 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -95.188 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1199.897914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.897914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.873872 (E_RNA) where: Base-Base interactions energy: -856.130 where: short stacking energy: -349.811 Base-Backbone interact. energy: -1.628 local terms energy: -343.116333 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -79.688 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1160.768760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.768760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.260878 (E_RNA) where: Base-Base interactions energy: -821.963 where: short stacking energy: -329.787 Base-Backbone interact. energy: -3.351 local terms energy: -337.946665 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. 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: -1068.275424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.275424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.345389 (E_RNA) where: Base-Base interactions energy: -745.321 where: short stacking energy: -294.881 Base-Backbone interact. energy: -0.366 local terms energy: -324.658654 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -76.759 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1038.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.905396 (E_RNA) where: Base-Base interactions energy: -745.028 where: short stacking energy: -293.107 Base-Backbone interact. energy: 3.276 local terms energy: -299.153357 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -73.348 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -981.215002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.215002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.075323 (E_RNA) where: Base-Base interactions energy: -688.233 where: short stacking energy: -279.275 Base-Backbone interact. energy: -1.786 local terms energy: -294.056721 where: bonds (distance) C4'-P energy: -71.520 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -63.569 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -979.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.466805 (E_RNA) where: Base-Base interactions energy: -692.094 where: short stacking energy: -266.069 Base-Backbone interact. energy: 5.783 local terms energy: -295.156296 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -62.155 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1400.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.707353 (E_RNA) where: Base-Base interactions energy: -986.712 where: short stacking energy: -397.836 Base-Backbone interact. energy: -1.730 local terms energy: -413.265614 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -77.738 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -61.053 tors. eta vs tors. theta energy: -113.616 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1362.210327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.210327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.739489 (E_RNA) where: Base-Base interactions energy: -958.005 where: short stacking energy: -390.337 Base-Backbone interact. energy: -1.749 local terms energy: -403.985566 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -79.395 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -112.375 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1361.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.134248 (E_RNA) where: Base-Base interactions energy: -964.900 where: short stacking energy: -401.717 Base-Backbone interact. energy: -2.176 local terms energy: -396.058250 where: bonds (distance) C4'-P energy: -64.901 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -62.701 tors. eta vs tors. theta energy: -105.645 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1279.330310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.717883 (E_RNA) where: Base-Base interactions energy: -908.225 where: short stacking energy: -376.672 Base-Backbone interact. energy: -0.359 local terms energy: -373.133792 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -102.616 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1240.294835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.294835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.062725 (E_RNA) where: Base-Base interactions energy: -869.082 where: short stacking energy: -367.661 Base-Backbone interact. energy: -0.807 local terms energy: -372.173617 where: bonds (distance) C4'-P energy: -74.897 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -98.908 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1147.923757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.923757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.549240 (E_RNA) where: Base-Base interactions energy: -812.468 where: short stacking energy: -331.758 Base-Backbone interact. energy: -1.528 local terms energy: -335.553686 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -76.950 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1078.083871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.083871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.866699 (E_RNA) where: Base-Base interactions energy: -747.198 where: short stacking energy: -312.896 Base-Backbone interact. energy: 1.668 local terms energy: -334.336763 where: bonds (distance) C4'-P energy: -65.018 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -75.654 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -86.966 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1064.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.000758 (E_RNA) where: Base-Base interactions energy: -741.041 where: short stacking energy: -313.893 Base-Backbone interact. energy: -0.139 local terms energy: -323.820940 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -78.961 flat angles C4'-P-C4' energy: -65.918 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -74.095 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -992.449467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.449467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.151301 (E_RNA) where: Base-Base interactions energy: -687.758 where: short stacking energy: -286.192 Base-Backbone interact. energy: 0.966 local terms energy: -307.359365 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -66.330 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -977.126332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.126332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.843512 (E_RNA) where: Base-Base interactions energy: -699.939 where: short stacking energy: -272.569 Base-Backbone interact. energy: -0.210 local terms energy: -279.694909 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -77.853 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1401.195294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.195294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.063793 (E_RNA) where: Base-Base interactions energy: -993.421 where: short stacking energy: -429.756 Base-Backbone interact. energy: 1.230 local terms energy: -409.873022 where: bonds (distance) C4'-P energy: -72.499 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -88.521 flat angles P-C4'-P energy: -64.636 tors. eta vs tors. theta energy: -117.494 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1385.757313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.660164 (E_RNA) where: Base-Base interactions energy: -974.828 where: short stacking energy: -415.702 Base-Backbone interact. energy: -2.384 local terms energy: -410.447549 where: bonds (distance) C4'-P energy: -75.512 bonds (distance) P-C4' energy: -72.633 flat angles C4'-P-C4' energy: -82.066 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -119.486 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1325.997156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.997156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.462070 (E_RNA) where: Base-Base interactions energy: -949.393 where: short stacking energy: -383.828 Base-Backbone interact. energy: 0.884 local terms energy: -378.953042 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -81.528 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -101.360 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1271.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.034419 (E_RNA) where: Base-Base interactions energy: -882.792 where: short stacking energy: -371.324 Base-Backbone interact. energy: -3.298 local terms energy: -387.944499 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -84.619 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -104.818 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1236.866750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.866750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.244982 (E_RNA) where: Base-Base interactions energy: -863.590 where: short stacking energy: -365.525 Base-Backbone interact. energy: -0.495 local terms energy: -375.159736 where: bonds (distance) C4'-P energy: -65.527 bonds (distance) P-C4' energy: -78.494 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -60.029 tors. eta vs tors. theta energy: -100.673 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1133.656671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.656671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.526217 (E_RNA) where: Base-Base interactions energy: -809.501 where: short stacking energy: -331.948 Base-Backbone interact. energy: -1.035 local terms energy: -324.990217 where: bonds (distance) C4'-P energy: -58.596 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -81.240 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1044.640644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.640644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.561586 (E_RNA) where: Base-Base interactions energy: -734.782 where: short stacking energy: -318.515 Base-Backbone interact. energy: -0.867 local terms energy: -310.913068 where: bonds (distance) C4'-P energy: -61.724 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -72.756 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1059.831337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.831337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.553245 (E_RNA) where: Base-Base interactions energy: -744.104 where: short stacking energy: -304.923 Base-Backbone interact. energy: -0.982 local terms energy: -316.466994 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -84.454 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -993.557773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.557773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.035266 (E_RNA) where: Base-Base interactions energy: -676.664 where: short stacking energy: -271.914 Base-Backbone interact. energy: -2.346 local terms energy: -317.025436 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -75.789 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -944.739161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.739161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.773381 (E_RNA) where: Base-Base interactions energy: -672.924 where: short stacking energy: -269.099 Base-Backbone interact. energy: -1.361 local terms energy: -272.488658 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -57.476 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1387.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.469670 (E_RNA) where: Base-Base interactions energy: -984.018 where: short stacking energy: -402.489 Base-Backbone interact. energy: -2.327 local terms energy: -403.125271 where: bonds (distance) C4'-P energy: -66.598 bonds (distance) P-C4' energy: -77.078 flat angles C4'-P-C4' energy: -79.853 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -117.928 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1362.675020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.675020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.147744 (E_RNA) where: Base-Base interactions energy: -963.112 where: short stacking energy: -411.212 Base-Backbone interact. energy: -1.264 local terms energy: -399.772299 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -78.371 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -119.104 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1332.235919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.235919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.547187 (E_RNA) where: Base-Base interactions energy: -949.272 where: short stacking energy: -371.995 Base-Backbone interact. energy: -0.554 local terms energy: -383.720807 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -79.503 flat angles C4'-P-C4' energy: -73.484 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1286.779555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.779555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.088468 (E_RNA) where: Base-Base interactions energy: -914.073 where: short stacking energy: -366.257 Base-Backbone interact. energy: -2.539 local terms energy: -372.476712 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -87.423 flat angles P-C4'-P energy: -51.290 tors. eta vs tors. theta energy: -95.478 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1229.442190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.442190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.781378 (E_RNA) where: Base-Base interactions energy: -873.105 where: short stacking energy: -341.288 Base-Backbone interact. energy: -1.537 local terms energy: -357.139934 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -59.742 tors. eta vs tors. theta energy: -99.330 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1147.739032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.739032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.759014 (E_RNA) where: Base-Base interactions energy: -802.479 where: short stacking energy: -332.912 Base-Backbone interact. energy: -0.869 local terms energy: -346.410741 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: 2.020 (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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1078.171241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.171241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.115842 (E_RNA) where: Base-Base interactions energy: -770.245 where: short stacking energy: -316.352 Base-Backbone interact. energy: 2.288 local terms energy: -314.159453 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -78.506 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 3.945 (S_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: 258 Temperature: 1.250000 Total energy: -1038.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.820843 (E_RNA) where: Base-Base interactions energy: -736.525 where: short stacking energy: -297.255 Base-Backbone interact. energy: -1.260 local terms energy: -303.035218 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -987.017054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.017054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.460616 (E_RNA) where: Base-Base interactions energy: -732.284 where: short stacking energy: -302.144 Base-Backbone interact. energy: 4.442 local terms energy: -260.619353 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -69.112 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -927.878636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.878636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.144500 (E_RNA) where: Base-Base interactions energy: -644.875 where: short stacking energy: -259.094 Base-Backbone interact. energy: 0.875 local terms energy: -286.144591 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -60.447 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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1399.718865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.718865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.911105 (E_RNA) where: Base-Base interactions energy: -980.323 where: short stacking energy: -418.794 Base-Backbone interact. energy: -5.259 local terms energy: -415.328997 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -76.577 flat angles C4'-P-C4' energy: -90.790 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -112.477 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1372.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.427081 (E_RNA) where: Base-Base interactions energy: -969.342 where: short stacking energy: -392.171 Base-Backbone interact. energy: -2.506 local terms energy: -401.579350 where: bonds (distance) C4'-P energy: -72.590 bonds (distance) P-C4' energy: -75.982 flat angles C4'-P-C4' energy: -78.861 flat angles P-C4'-P energy: -60.826 tors. eta vs tors. theta energy: -113.321 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1343.306721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.306721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.122737 (E_RNA) where: Base-Base interactions energy: -949.779 where: short stacking energy: -398.189 Base-Backbone interact. energy: 0.960 local terms energy: -396.303838 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -109.178 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1264.593023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.237617 (E_RNA) where: Base-Base interactions energy: -907.670 where: short stacking energy: -361.008 Base-Backbone interact. energy: -0.209 local terms energy: -359.358874 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -79.213 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1243.890609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.890609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.965671 (E_RNA) where: Base-Base interactions energy: -877.484 where: short stacking energy: -358.478 Base-Backbone interact. energy: -1.752 local terms energy: -366.730104 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -89.253 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1109.476453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.476453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.703077 (E_RNA) where: Base-Base interactions energy: -783.264 where: short stacking energy: -306.666 Base-Backbone interact. energy: 0.298 local terms energy: -327.737911 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1133.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.994989 (E_RNA) where: Base-Base interactions energy: -788.830 where: short stacking energy: -311.204 Base-Backbone interact. energy: -1.637 local terms energy: -345.528438 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -82.398 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -86.351 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1029.692008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.692008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.744211 (E_RNA) where: Base-Base interactions energy: -751.713 where: short stacking energy: -279.414 Base-Backbone interact. energy: 0.965 local terms energy: -280.996452 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -58.122 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -976.236778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.236778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.633447 (E_RNA) where: Base-Base interactions energy: -680.781 where: short stacking energy: -267.713 Base-Backbone interact. energy: 0.071 local terms energy: -296.923828 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -68.047 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -60.441 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -921.555289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.555289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.151140 (E_RNA) where: Base-Base interactions energy: -647.282 where: short stacking energy: -258.663 Base-Backbone interact. energy: 4.937 local terms energy: -281.805668 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -55.056 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1388.909249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.909249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.759896 (E_RNA) where: Base-Base interactions energy: -978.141 where: short stacking energy: -415.726 Base-Backbone interact. energy: -1.518 local terms energy: -411.101365 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -74.322 flat angles C4'-P-C4' energy: -81.907 flat angles P-C4'-P energy: -57.245 tors. eta vs tors. theta energy: -119.195 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1345.827295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.827295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.399007 (E_RNA) where: Base-Base interactions energy: -970.790 where: short stacking energy: -388.713 Base-Backbone interact. energy: 0.375 local terms energy: -376.983593 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -76.771 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -104.626 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1324.004765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.004765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.068046 (E_RNA) where: Base-Base interactions energy: -952.226 where: short stacking energy: -378.360 Base-Backbone interact. energy: -2.312 local terms energy: -370.530114 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -77.233 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -93.189 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1275.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.136545 (E_RNA) where: Base-Base interactions energy: -890.926 where: short stacking energy: -352.347 Base-Backbone interact. energy: 1.296 local terms energy: -387.506774 where: bonds (distance) C4'-P energy: -75.395 bonds (distance) P-C4' energy: -81.724 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -99.141 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1255.085007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.085007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.267719 (E_RNA) where: Base-Base interactions energy: -888.512 where: short stacking energy: -358.988 Base-Backbone interact. energy: -1.389 local terms energy: -367.366750 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -81.354 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -97.197 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1104.929001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.929001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.686038 (E_RNA) where: Base-Base interactions energy: -766.629 where: short stacking energy: -316.463 Base-Backbone interact. energy: -3.062 local terms energy: -336.994481 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -77.689 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1099.928726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.928726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.039702 (E_RNA) where: Base-Base interactions energy: -801.142 where: short stacking energy: -317.152 Base-Backbone interact. energy: -1.800 local terms energy: -300.097333 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -71.183 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1028.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.774714 (E_RNA) where: Base-Base interactions energy: -704.533 where: short stacking energy: -279.653 Base-Backbone interact. energy: -0.069 local terms energy: -325.172725 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -911.274602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.274602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.862723 (E_RNA) where: Base-Base interactions energy: -652.027 where: short stacking energy: -274.724 Base-Backbone interact. energy: 3.653 local terms energy: -274.488561 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -925.895792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.895792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.174042 (E_RNA) where: Base-Base interactions energy: -653.876 where: short stacking energy: -267.524 Base-Backbone interact. energy: 1.087 local terms energy: -277.384796 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1394.322161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.322161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.908656 (E_RNA) where: Base-Base interactions energy: -979.860 where: short stacking energy: -402.341 Base-Backbone interact. energy: -4.200 local terms energy: -411.848231 where: bonds (distance) C4'-P energy: -79.588 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -86.020 flat angles P-C4'-P energy: -49.860 tors. eta vs tors. theta energy: -118.548 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1365.768649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.768649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.190935 (E_RNA) where: Base-Base interactions energy: -963.044 where: short stacking energy: -408.245 Base-Backbone interact. energy: -2.199 local terms energy: -402.948217 where: bonds (distance) C4'-P energy: -73.343 bonds (distance) P-C4' energy: -75.300 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -112.292 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1354.483998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.483998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.280982 (E_RNA) where: Base-Base interactions energy: -952.632 where: short stacking energy: -389.983 Base-Backbone interact. energy: -1.338 local terms energy: -401.310202 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -75.733 flat angles C4'-P-C4' energy: -83.078 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -111.664 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1288.702718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.702718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.900807 (E_RNA) where: Base-Base interactions energy: -905.684 where: short stacking energy: -393.229 Base-Backbone interact. energy: -0.344 local terms energy: -383.872800 where: bonds (distance) C4'-P energy: -65.915 bonds (distance) P-C4' energy: -68.793 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -61.288 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1237.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.952842 (E_RNA) where: Base-Base interactions energy: -886.762 where: short stacking energy: -353.694 Base-Backbone interact. energy: -2.673 local terms energy: -350.518115 where: bonds (distance) C4'-P energy: -75.987 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -67.827 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -92.061 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1109.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.428241 (E_RNA) where: Base-Base interactions energy: -782.031 where: short stacking energy: -334.766 Base-Backbone interact. energy: -0.694 local terms energy: -328.702749 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -77.218 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -91.070 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: 261 Temperature: 1.200000 Total energy: -1153.222171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.222171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.476262 (E_RNA) where: Base-Base interactions energy: -814.112 where: short stacking energy: -349.921 Base-Backbone interact. energy: -1.873 local terms energy: -340.491759 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -84.198 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -99.701 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1051.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.140523 (E_RNA) where: Base-Base interactions energy: -747.715 where: short stacking energy: -302.651 Base-Backbone interact. energy: -0.295 local terms energy: -305.131020 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -70.873 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -931.226166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.226166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.265319 (E_RNA) where: Base-Base interactions energy: -649.740 where: short stacking energy: -260.774 Base-Backbone interact. energy: -1.101 local terms energy: -283.424564 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -61.462 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -941.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.079566 (E_RNA) where: Base-Base interactions energy: -661.399 where: short stacking energy: -276.477 Base-Backbone interact. energy: -1.842 local terms energy: -280.838871 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -65.442 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1394.054447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.054447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.314206 (E_RNA) where: Base-Base interactions energy: -988.086 where: short stacking energy: -411.302 Base-Backbone interact. energy: -2.515 local terms energy: -404.712975 where: bonds (distance) C4'-P energy: -81.535 bonds (distance) P-C4' energy: -78.855 flat angles C4'-P-C4' energy: -77.574 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -112.266 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: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1356.427719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.427719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.081091 (E_RNA) where: Base-Base interactions energy: -961.727 where: short stacking energy: -398.641 Base-Backbone interact. energy: 0.801 local terms energy: -397.154826 where: bonds (distance) C4'-P energy: -74.703 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -87.016 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -109.434 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1305.402053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.070981 (E_RNA) where: Base-Base interactions energy: -921.428 where: short stacking energy: -393.960 Base-Backbone interact. energy: 5.384 local terms energy: -392.026572 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -109.651 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1316.197293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.197293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.388783 (E_RNA) where: Base-Base interactions energy: -929.991 where: short stacking energy: -391.040 Base-Backbone interact. energy: -2.785 local terms energy: -385.612996 where: bonds (distance) C4'-P energy: -78.249 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -54.979 tors. eta vs tors. theta energy: -104.756 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1258.042800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.042800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.114409 (E_RNA) where: Base-Base interactions energy: -908.846 where: short stacking energy: -360.557 Base-Backbone interact. energy: -0.179 local terms energy: -351.089556 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -95.451 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1114.480237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.480237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.451602 (E_RNA) where: Base-Base interactions energy: -769.035 where: short stacking energy: -328.320 Base-Backbone interact. energy: -1.538 local terms energy: -344.878248 where: bonds (distance) C4'-P energy: -75.121 bonds (distance) P-C4' energy: -76.530 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -77.585 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1137.070197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.012343 (E_RNA) where: Base-Base interactions energy: -801.461 where: short stacking energy: -341.126 Base-Backbone interact. energy: -1.618 local terms energy: -335.933718 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -86.007 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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1033.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.337179 (E_RNA) where: Base-Base interactions energy: -731.278 where: short stacking energy: -306.304 Base-Backbone interact. energy: -0.429 local terms energy: -302.629743 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -75.484 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1029.795808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.795808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.348662 (E_RNA) where: Base-Base interactions energy: -729.566 where: short stacking energy: -300.935 Base-Backbone interact. energy: 0.721 local terms energy: -302.503328 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -69.614 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -950.202438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.202438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.820598 (E_RNA) where: Base-Base interactions energy: -670.275 where: short stacking energy: -279.887 Base-Backbone interact. energy: -0.366 local terms energy: -283.179949 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1404.022854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.022854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.322072 (E_RNA) where: Base-Base interactions energy: -987.192 where: short stacking energy: -410.641 Base-Backbone interact. energy: -2.407 local terms energy: -415.723141 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -122.635 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1369.485878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.485878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.784662 (E_RNA) where: Base-Base interactions energy: -976.245 where: short stacking energy: -403.624 Base-Backbone interact. energy: 0.610 local terms energy: -395.149736 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -83.806 flat angles P-C4'-P energy: -57.563 tors. eta vs tors. theta energy: -107.767 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1285.280330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.280330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.324099 (E_RNA) where: Base-Base interactions energy: -897.237 where: short stacking energy: -392.067 Base-Backbone interact. energy: -0.591 local terms energy: -389.495279 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -109.614 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1276.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.465806 (E_RNA) where: Base-Base interactions energy: -918.907 where: short stacking energy: -358.960 Base-Backbone interact. energy: -1.285 local terms energy: -359.273574 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -95.254 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1278.594167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.594167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.127373 (E_RNA) where: Base-Base interactions energy: -902.636 where: short stacking energy: -387.535 Base-Backbone interact. energy: -3.436 local terms energy: -375.055301 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -54.926 tors. eta vs tors. theta energy: -109.815 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1142.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.159999 (E_RNA) where: Base-Base interactions energy: -793.910 where: short stacking energy: -313.193 Base-Backbone interact. energy: -0.944 local terms energy: -349.306481 where: bonds (distance) C4'-P energy: -69.749 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -83.290 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1070.823205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.823205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.601534 (E_RNA) where: Base-Base interactions energy: -745.646 where: short stacking energy: -315.021 Base-Backbone interact. energy: -0.398 local terms energy: -326.557901 where: bonds (distance) C4'-P energy: -60.878 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -70.602 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -83.430 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1080.126077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.126077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.834526 (E_RNA) where: Base-Base interactions energy: -769.556 where: short stacking energy: -313.886 Base-Backbone interact. energy: -0.483 local terms energy: -311.795729 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -90.207 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1011.474021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.474021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.273902 (E_RNA) where: Base-Base interactions energy: -710.469 where: short stacking energy: -264.653 Base-Backbone interact. energy: -1.709 local terms energy: -301.095786 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -63.973 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -61.216 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -967.930676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.930676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.644570 (E_RNA) where: Base-Base interactions energy: -700.575 where: short stacking energy: -291.733 Base-Backbone interact. energy: 4.432 local terms energy: -273.501740 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -64.146 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1412.284461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.284461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.726031 (E_RNA) where: Base-Base interactions energy: -999.566 where: short stacking energy: -404.302 Base-Backbone interact. energy: -0.771 local terms energy: -413.389300 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -110.016 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1363.473892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.473892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.446988 (E_RNA) where: Base-Base interactions energy: -955.329 where: short stacking energy: -412.332 Base-Backbone interact. energy: -1.251 local terms energy: -407.866391 where: bonds (distance) C4'-P energy: -76.438 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -122.909 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1300.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.693856 (E_RNA) where: Base-Base interactions energy: -931.647 where: short stacking energy: -389.098 Base-Backbone interact. energy: 0.418 local terms energy: -372.464853 where: bonds (distance) C4'-P energy: -68.815 bonds (distance) P-C4' energy: -73.948 flat angles C4'-P-C4' energy: -84.451 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -96.330 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1274.288739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.288739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.026734 (E_RNA) where: Base-Base interactions energy: -888.344 where: short stacking energy: -360.359 Base-Backbone interact. energy: 1.889 local terms energy: -390.571958 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -79.844 flat angles C4'-P-C4' energy: -87.265 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -108.554 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1273.251541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.251541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.747930 (E_RNA) where: Base-Base interactions energy: -902.811 where: short stacking energy: -372.963 Base-Backbone interact. energy: -1.274 local terms energy: -371.663228 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -108.800 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1153.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.965124 (E_RNA) where: Base-Base interactions energy: -804.650 where: short stacking energy: -310.719 Base-Backbone interact. energy: -1.799 local terms energy: -349.515933 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -74.760 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -81.412 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1069.112097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.112097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.020759 (E_RNA) where: Base-Base interactions energy: -758.783 where: short stacking energy: -311.886 Base-Backbone interact. energy: 1.126 local terms energy: -313.364175 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -72.462 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1047.314539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.314539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.910916 (E_RNA) where: Base-Base interactions energy: -730.670 where: short stacking energy: -309.251 Base-Backbone interact. energy: -1.711 local terms energy: -316.530489 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -78.269 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -979.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.588752 (E_RNA) where: Base-Base interactions energy: -691.912 where: short stacking energy: -274.582 Base-Backbone interact. energy: 2.114 local terms energy: -291.790517 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -70.806 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -936.667631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.667631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.854015 (E_RNA) where: Base-Base interactions energy: -673.077 where: short stacking energy: -271.685 Base-Backbone interact. energy: -0.703 local terms energy: -264.074499 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1361.077378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.077378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.832846 (E_RNA) where: Base-Base interactions energy: -939.300 where: short stacking energy: -390.074 Base-Backbone interact. energy: 0.234 local terms energy: -423.766302 where: bonds (distance) C4'-P energy: -82.504 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -88.956 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1390.729193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.729193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.441781 (E_RNA) where: Base-Base interactions energy: -963.141 where: short stacking energy: -409.591 Base-Backbone interact. energy: -1.734 local terms energy: -427.566292 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -82.401 flat angles C4'-P-C4' energy: -81.927 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -120.622 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1310.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.009457 (E_RNA) where: Base-Base interactions energy: -920.824 where: short stacking energy: -374.859 Base-Backbone interact. energy: -2.363 local terms energy: -389.822253 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -79.461 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -106.189 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1336.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.862866 (E_RNA) where: Base-Base interactions energy: -960.949 where: short stacking energy: -401.590 Base-Backbone interact. energy: -3.299 local terms energy: -373.614569 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1238.497714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.497714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.027036 (E_RNA) where: Base-Base interactions energy: -887.968 where: short stacking energy: -379.251 Base-Backbone interact. energy: -1.516 local terms energy: -350.542521 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -115.296 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1127.865891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.865891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.250625 (E_RNA) where: Base-Base interactions energy: -811.700 where: short stacking energy: -334.635 Base-Backbone interact. energy: -0.620 local terms energy: -318.930859 where: bonds (distance) C4'-P energy: -59.301 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -81.323 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1058.118732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.118732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.701016 (E_RNA) where: Base-Base interactions energy: -730.535 where: short stacking energy: -306.993 Base-Backbone interact. energy: -0.019 local terms energy: -330.146851 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -76.508 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1086.397137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.397137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.603443 (E_RNA) where: Base-Base interactions energy: -750.011 where: short stacking energy: -311.702 Base-Backbone interact. energy: -0.529 local terms energy: -338.063520 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -94.191 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -980.169056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.169056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.226202 (E_RNA) where: Base-Base interactions energy: -686.973 where: short stacking energy: -285.809 Base-Backbone interact. energy: 5.499 local terms energy: -300.751814 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -936.956326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.956326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.682538 (E_RNA) where: Base-Base interactions energy: -684.746 where: short stacking energy: -269.956 Base-Backbone interact. energy: -1.371 local terms energy: -252.565763 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1391.758799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.758799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.757034 (E_RNA) where: Base-Base interactions energy: -986.953 where: short stacking energy: -418.461 Base-Backbone interact. energy: -1.426 local terms energy: -405.378591 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -84.235 flat angles P-C4'-P energy: -61.322 tors. eta vs tors. theta energy: -119.454 Dist. restrs. and SS energy: 1.998 (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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1340.097776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.097776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.472710 (E_RNA) where: Base-Base interactions energy: -959.204 where: short stacking energy: -404.545 Base-Backbone interact. energy: -0.112 local terms energy: -382.157274 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -81.762 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -109.852 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1359.840825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.840825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.278960 (E_RNA) where: Base-Base interactions energy: -975.583 where: short stacking energy: -401.737 Base-Backbone interact. energy: -1.020 local terms energy: -384.675692 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -108.465 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1289.117340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.117340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.733114 (E_RNA) where: Base-Base interactions energy: -944.709 where: short stacking energy: -376.124 Base-Backbone interact. energy: -0.441 local terms energy: -346.582678 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -78.272 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -96.373 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1224.029387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.029387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.441997 (E_RNA) where: Base-Base interactions energy: -859.014 where: short stacking energy: -343.426 Base-Backbone interact. energy: -1.132 local terms energy: -365.295124 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -87.166 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1147.041530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.041530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.420197 (E_RNA) where: Base-Base interactions energy: -801.979 where: short stacking energy: -319.167 Base-Backbone interact. energy: 2.326 local terms energy: -349.766562 where: bonds (distance) C4'-P energy: -74.272 bonds (distance) P-C4' energy: -71.937 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -77.997 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1059.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.761293 (E_RNA) where: Base-Base interactions energy: -746.810 where: short stacking energy: -314.268 Base-Backbone interact. energy: -2.402 local terms energy: -311.549255 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -72.782 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1020.282041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.282041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.018553 (E_RNA) where: Base-Base interactions energy: -730.553 where: short stacking energy: -297.440 Base-Backbone interact. energy: -0.999 local terms energy: -291.466435 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -76.555 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1000.301468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.301468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.080525 (E_RNA) where: Base-Base interactions energy: -723.311 where: short stacking energy: -288.000 Base-Backbone interact. energy: -0.514 local terms energy: -280.255298 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -68.405 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -946.300459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.300459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.088941 (E_RNA) where: Base-Base interactions energy: -666.513 where: short stacking energy: -273.140 Base-Backbone interact. energy: -1.896 local terms energy: -282.680634 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 4.788 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1412.019586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.019586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.699423 (E_RNA) where: Base-Base interactions energy: -987.537 where: short stacking energy: -411.414 Base-Backbone interact. energy: -1.483 local terms energy: -424.679066 where: bonds (distance) C4'-P energy: -77.739 bonds (distance) P-C4' energy: -76.432 flat angles C4'-P-C4' energy: -89.546 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -122.283 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1342.252699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.252699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.665082 (E_RNA) where: Base-Base interactions energy: -938.015 where: short stacking energy: -398.462 Base-Backbone interact. energy: -2.231 local terms energy: -403.418705 where: bonds (distance) C4'-P energy: -75.484 bonds (distance) P-C4' energy: -77.816 flat angles C4'-P-C4' energy: -83.104 flat angles P-C4'-P energy: -54.782 tors. eta vs tors. theta energy: -112.233 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1365.412580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.412580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.247592 (E_RNA) where: Base-Base interactions energy: -962.276 where: short stacking energy: -402.949 Base-Backbone interact. energy: 1.091 local terms energy: -405.062347 where: bonds (distance) C4'-P energy: -86.127 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -83.025 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -112.081 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1257.713079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.713079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.691907 (E_RNA) where: Base-Base interactions energy: -896.563 where: short stacking energy: -349.926 Base-Backbone interact. energy: -3.271 local terms energy: -359.857826 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1216.995607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.995607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.252150 (E_RNA) where: Base-Base interactions energy: -865.556 where: short stacking energy: -367.628 Base-Backbone interact. energy: 2.818 local terms energy: -355.513464 where: bonds (distance) C4'-P energy: -68.439 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -81.765 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -105.063 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1138.794556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.552621 (E_RNA) where: Base-Base interactions energy: -792.557 where: short stacking energy: -323.873 Base-Backbone interact. energy: 2.456 local terms energy: -349.452140 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -81.036 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -93.932 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: 267 Temperature: 1.200000 Total energy: -1131.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.063678 (E_RNA) where: Base-Base interactions energy: -798.655 where: short stacking energy: -329.447 Base-Backbone interact. energy: -0.644 local terms energy: -335.765664 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -78.168 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -88.333 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1008.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.046070 (E_RNA) where: Base-Base interactions energy: -706.743 where: short stacking energy: -286.661 Base-Backbone interact. energy: -0.097 local terms energy: -303.205801 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -73.453 flat angles C4'-P-C4' energy: -63.030 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1031.804935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.804935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.343057 (E_RNA) where: Base-Base interactions energy: -718.227 where: short stacking energy: -295.869 Base-Backbone interact. energy: 2.770 local terms energy: -317.886106 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -70.018 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -962.882831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.882831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.671026 (E_RNA) where: Base-Base interactions energy: -671.611 where: short stacking energy: -257.642 Base-Backbone interact. energy: -0.522 local terms energy: -292.538683 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -66.138 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1399.247491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.558215 (E_RNA) where: Base-Base interactions energy: -997.593 where: short stacking energy: -419.568 Base-Backbone interact. energy: -2.994 local terms energy: -400.971303 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -56.718 tors. eta vs tors. theta energy: -117.229 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1364.079278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.079278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.885515 (E_RNA) where: Base-Base interactions energy: -965.351 where: short stacking energy: -424.529 Base-Backbone interact. energy: -3.323 local terms energy: -396.211805 where: bonds (distance) C4'-P energy: -79.057 bonds (distance) P-C4' energy: -64.511 flat angles C4'-P-C4' energy: -79.970 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1282.166855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.166855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.883117 (E_RNA) where: Base-Base interactions energy: -923.636 where: short stacking energy: -359.438 Base-Backbone interact. energy: -0.417 local terms energy: -359.829739 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -76.490 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1324.612721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.612721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.636405 (E_RNA) where: Base-Base interactions energy: -950.149 where: short stacking energy: -374.428 Base-Backbone interact. energy: -1.739 local terms energy: -374.748230 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -52.566 tors. eta vs tors. theta energy: -104.951 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1209.234984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.234984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.066811 (E_RNA) where: Base-Base interactions energy: -832.220 where: short stacking energy: -362.610 Base-Backbone interact. energy: -0.617 local terms energy: -378.229990 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -86.199 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -95.099 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1122.342668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.342668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.614351 (E_RNA) where: Base-Base interactions energy: -761.999 where: short stacking energy: -333.110 Base-Backbone interact. energy: -2.343 local terms energy: -360.271513 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -91.987 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1112.335450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.335450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.039811 (E_RNA) where: Base-Base interactions energy: -782.192 where: short stacking energy: -321.812 Base-Backbone interact. energy: -1.361 local terms energy: -330.486371 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -86.844 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -988.164825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.164825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.145162 (E_RNA) where: Base-Base interactions energy: -697.796 where: short stacking energy: -289.438 Base-Backbone interact. energy: 1.354 local terms energy: -293.702673 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -66.914 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1002.506002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.506002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.698712 (E_RNA) where: Base-Base interactions energy: -699.955 where: short stacking energy: -290.339 Base-Backbone interact. energy: -0.856 local terms energy: -303.887977 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -78.399 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -67.237 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -963.531984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.531984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.101798 (E_RNA) where: Base-Base interactions energy: -682.567 where: short stacking energy: -273.856 Base-Backbone interact. energy: -0.109 local terms energy: -285.425213 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -62.707 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -57.517 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1399.191367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.676141 (E_RNA) where: Base-Base interactions energy: -991.177 where: short stacking energy: -428.531 Base-Backbone interact. energy: -3.057 local terms energy: -406.442002 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -71.956 flat angles C4'-P-C4' energy: -85.207 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -123.938 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1357.991843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.991843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.324628 (E_RNA) where: Base-Base interactions energy: -953.484 where: short stacking energy: -403.733 Base-Backbone interact. energy: -1.437 local terms energy: -404.403436 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -111.274 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1305.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.881885 (E_RNA) where: Base-Base interactions energy: -925.595 where: short stacking energy: -385.479 Base-Backbone interact. energy: 0.358 local terms energy: -382.644218 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -83.597 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 2.163 (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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1307.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.183055 (E_RNA) where: Base-Base interactions energy: -936.641 where: short stacking energy: -398.473 Base-Backbone interact. energy: 2.240 local terms energy: -374.781426 where: bonds (distance) C4'-P energy: -64.162 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -109.820 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: 269 Temperature: 1.100000 Total energy: -1196.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.714150 (E_RNA) where: Base-Base interactions energy: -844.280 where: short stacking energy: -350.392 Base-Backbone interact. energy: -0.938 local terms energy: -353.496875 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -76.100 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -98.996 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1121.276256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.276256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.597877 (E_RNA) where: Base-Base interactions energy: -785.143 where: short stacking energy: -333.968 Base-Backbone interact. energy: 5.303 local terms energy: -342.757243 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -80.618 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -88.176 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1119.479234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.479234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.525786 (E_RNA) where: Base-Base interactions energy: -800.993 where: short stacking energy: -317.479 Base-Backbone interact. energy: -1.437 local terms energy: -320.095765 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1020.740471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.740471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.389426 (E_RNA) where: Base-Base interactions energy: -715.663 where: short stacking energy: -294.476 Base-Backbone interact. energy: -1.655 local terms energy: -306.071231 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -76.466 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -984.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.545164 (E_RNA) where: Base-Base interactions energy: -705.634 where: short stacking energy: -281.907 Base-Backbone interact. energy: -1.058 local terms energy: -279.853905 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -69.890 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -970.961314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.961314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.952464 (E_RNA) where: Base-Base interactions energy: -690.364 where: short stacking energy: -266.157 Base-Backbone interact. energy: -1.298 local terms energy: -281.289913 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -65.370 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -58.212 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1396.359878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.359878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.701375 (E_RNA) where: Base-Base interactions energy: -995.865 where: short stacking energy: -418.073 Base-Backbone interact. energy: -1.455 local terms energy: -400.381381 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -120.199 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1361.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.891549 (E_RNA) where: Base-Base interactions energy: -958.322 where: short stacking energy: -412.454 Base-Backbone interact. energy: -2.049 local terms energy: -402.520658 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -85.156 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -122.758 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1327.981429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.981429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.321023 (E_RNA) where: Base-Base interactions energy: -948.596 where: short stacking energy: -385.602 Base-Backbone interact. energy: -1.350 local terms energy: -379.374699 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -69.080 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -56.220 tors. eta vs tors. theta energy: -105.462 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1259.048437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.048437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.189468 (E_RNA) where: Base-Base interactions energy: -883.431 where: short stacking energy: -351.769 Base-Backbone interact. energy: 1.590 local terms energy: -380.348696 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -83.504 flat angles C4'-P-C4' energy: -77.182 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: 3.141 (S_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: -1199.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.617257 (E_RNA) where: Base-Base interactions energy: -856.429 where: short stacking energy: -364.035 Base-Backbone interact. energy: -1.981 local terms energy: -344.207070 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -87.220 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1127.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.968618 (E_RNA) where: Base-Base interactions energy: -799.858 where: short stacking energy: -321.278 Base-Backbone interact. energy: -0.711 local terms energy: -329.399489 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -92.971 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1135.786547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.786547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.335185 (E_RNA) where: Base-Base interactions energy: -808.608 where: short stacking energy: -328.025 Base-Backbone interact. energy: -0.066 local terms energy: -329.661224 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -50.213 tors. eta vs tors. theta energy: -89.783 Dist. restrs. and SS energy: 2.549 (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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1021.824964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.824964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.068348 (E_RNA) where: Base-Base interactions energy: -707.211 where: short stacking energy: -300.606 Base-Backbone interact. energy: -1.334 local terms energy: -315.523204 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -77.985 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1017.480783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.480783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.531600 (E_RNA) where: Base-Base interactions energy: -714.339 where: short stacking energy: -293.297 Base-Backbone interact. energy: -1.235 local terms energy: -302.957938 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -73.952 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -958.487501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.487501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.758158 (E_RNA) where: Base-Base interactions energy: -663.883 where: short stacking energy: -263.001 Base-Backbone interact. energy: 0.553 local terms energy: -298.428141 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1399.628046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.628046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.702431 (E_RNA) where: Base-Base interactions energy: -975.475 where: short stacking energy: -421.465 Base-Backbone interact. energy: -1.644 local terms energy: -424.582873 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -65.309 tors. eta vs tors. theta energy: -127.196 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1358.954196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.954196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.916080 (E_RNA) where: Base-Base interactions energy: -963.545 where: short stacking energy: -389.595 Base-Backbone interact. energy: -3.715 local terms energy: -392.655983 where: bonds (distance) C4'-P energy: -73.683 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -107.740 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1345.800704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.800704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.226852 (E_RNA) where: Base-Base interactions energy: -939.651 where: short stacking energy: -394.913 Base-Backbone interact. energy: -3.318 local terms energy: -405.258143 where: bonds (distance) C4'-P energy: -73.535 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -84.713 flat angles P-C4'-P energy: -60.783 tors. eta vs tors. theta energy: -120.587 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1244.728487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.728487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.454384 (E_RNA) where: Base-Base interactions energy: -887.885 where: short stacking energy: -352.362 Base-Backbone interact. energy: 1.340 local terms energy: -360.909215 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -95.703 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1188.753136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.753136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.608447 (E_RNA) where: Base-Base interactions energy: -832.605 where: short stacking energy: -349.759 Base-Backbone interact. energy: -0.971 local terms energy: -358.032662 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 2.855 (S_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: 271 Temperature: 1.150000 Total energy: -1149.619886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.619886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.274352 (E_RNA) where: Base-Base interactions energy: -804.323 where: short stacking energy: -337.152 Base-Backbone interact. energy: -2.033 local terms energy: -344.917984 where: bonds (distance) C4'-P energy: -67.636 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -81.466 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -87.225 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1102.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.496822 (E_RNA) where: Base-Base interactions energy: -753.610 where: short stacking energy: -326.774 Base-Backbone interact. energy: -1.773 local terms energy: -349.114465 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -91.482 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1046.364624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.364624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.092264 (E_RNA) where: Base-Base interactions energy: -746.726 where: short stacking energy: -305.128 Base-Backbone interact. energy: -0.866 local terms energy: -300.500259 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -987.611543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.611543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.971922 (E_RNA) where: Base-Base interactions energy: -683.880 where: short stacking energy: -270.929 Base-Backbone interact. energy: -1.177 local terms energy: -303.914208 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -71.668 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -949.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.628457 (E_RNA) where: Base-Base interactions energy: -663.872 where: short stacking energy: -257.963 Base-Backbone interact. energy: 2.954 local terms energy: -291.710077 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -67.514 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1396.820740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.820740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.428212 (E_RNA) where: Base-Base interactions energy: -983.846 where: short stacking energy: -412.367 Base-Backbone interact. energy: -2.363 local terms energy: -412.219164 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -78.274 flat angles C4'-P-C4' energy: -85.530 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -109.667 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1359.938633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.938633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.658847 (E_RNA) where: Base-Base interactions energy: -965.175 where: short stacking energy: -397.260 Base-Backbone interact. energy: -3.714 local terms energy: -392.769875 where: bonds (distance) C4'-P energy: -70.190 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -87.818 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -115.091 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1322.667261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.667261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.254582 (E_RNA) where: Base-Base interactions energy: -938.403 where: short stacking energy: -408.824 Base-Backbone interact. energy: -1.519 local terms energy: -384.332908 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -120.057 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1262.004436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.004436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.017510 (E_RNA) where: Base-Base interactions energy: -894.990 where: short stacking energy: -370.967 Base-Backbone interact. energy: 1.164 local terms energy: -370.191095 where: bonds (distance) C4'-P energy: -59.668 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -103.859 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1192.368595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.368595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.087485 (E_RNA) where: Base-Base interactions energy: -813.659 where: short stacking energy: -339.479 Base-Backbone interact. energy: -1.320 local terms energy: -380.108105 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -99.461 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1114.380537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.380537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.991210 (E_RNA) where: Base-Base interactions energy: -767.320 where: short stacking energy: -309.095 Base-Backbone interact. energy: 0.844 local terms energy: -352.515168 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -78.185 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -89.136 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1089.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.583090 (E_RNA) where: Base-Base interactions energy: -759.302 where: short stacking energy: -306.759 Base-Backbone interact. energy: 2.828 local terms energy: -334.109080 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -79.268 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -84.710 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1038.617585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.617585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.803551 (E_RNA) where: Base-Base interactions energy: -721.267 where: short stacking energy: -298.429 Base-Backbone interact. energy: -1.291 local terms energy: -317.245126 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -73.532 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -76.673 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -997.644697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.644697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.298738 (E_RNA) where: Base-Base interactions energy: -702.400 where: short stacking energy: -278.574 Base-Backbone interact. energy: 0.490 local terms energy: -297.389076 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -68.180 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -958.335361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.335361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.677656 (E_RNA) where: Base-Base interactions energy: -670.721 where: short stacking energy: -271.385 Base-Backbone interact. energy: -1.494 local terms energy: -290.462267 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1372.907655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.907655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.710897 (E_RNA) where: Base-Base interactions energy: -976.527 where: short stacking energy: -398.025 Base-Backbone interact. energy: -0.266 local terms energy: -396.918491 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -79.706 flat angles C4'-P-C4' energy: -84.656 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -103.054 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1339.945540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.945540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.422601 (E_RNA) where: Base-Base interactions energy: -944.866 where: short stacking energy: -395.283 Base-Backbone interact. energy: 0.741 local terms energy: -397.297592 where: bonds (distance) C4'-P energy: -73.613 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -82.907 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1341.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.021590 (E_RNA) where: Base-Base interactions energy: -960.078 where: short stacking energy: -398.169 Base-Backbone interact. energy: -1.479 local terms energy: -382.464036 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -53.706 tors. eta vs tors. theta energy: -103.798 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1262.245112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.245112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.336294 (E_RNA) where: Base-Base interactions energy: -904.804 where: short stacking energy: -383.193 Base-Backbone interact. energy: -2.232 local terms energy: -356.300673 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -98.935 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1173.018821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.018821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.350376 (E_RNA) where: Base-Base interactions energy: -811.128 where: short stacking energy: -342.635 Base-Backbone interact. energy: -0.949 local terms energy: -364.274164 where: bonds (distance) C4'-P energy: -64.742 bonds (distance) P-C4' energy: -68.187 flat angles C4'-P-C4' energy: -73.388 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -99.116 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1114.969340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.969340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.587622 (E_RNA) where: Base-Base interactions energy: -800.006 where: short stacking energy: -328.510 Base-Backbone interact. energy: -0.827 local terms energy: -317.755306 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -72.477 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -78.404 Dist. restrs. and SS energy: 3.618 (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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1091.232554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.232554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.486123 (E_RNA) where: Base-Base interactions energy: -775.703 where: short stacking energy: -325.589 Base-Backbone interact. energy: -0.234 local terms energy: -316.548809 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -62.109 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1033.609169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.609169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.395003 (E_RNA) where: Base-Base interactions energy: -734.707 where: short stacking energy: -313.217 Base-Backbone interact. energy: -0.341 local terms energy: -299.346804 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -75.073 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -962.111093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.111093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.552591 (E_RNA) where: Base-Base interactions energy: -667.584 where: short stacking energy: -266.654 Base-Backbone interact. energy: 0.638 local terms energy: -296.606916 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -955.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.886911 (E_RNA) where: Base-Base interactions energy: -684.919 where: short stacking energy: -269.983 Base-Backbone interact. energy: -0.457 local terms energy: -271.511050 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -51.014 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1391.271077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.271077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.723445 (E_RNA) where: Base-Base interactions energy: -977.775 where: short stacking energy: -422.314 Base-Backbone interact. energy: -2.143 local terms energy: -412.806032 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -72.746 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -65.787 tors. eta vs tors. theta energy: -121.043 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1377.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.293333 (E_RNA) where: Base-Base interactions energy: -990.245 where: short stacking energy: -398.411 Base-Backbone interact. energy: 0.605 local terms energy: -388.653700 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -87.814 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -102.707 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1334.262692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.262692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.755604 (E_RNA) where: Base-Base interactions energy: -957.292 where: short stacking energy: -387.684 Base-Backbone interact. energy: -0.516 local terms energy: -377.946973 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -87.151 flat angles P-C4'-P energy: -58.882 tors. eta vs tors. theta energy: -105.941 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1243.877530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.877530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.814895 (E_RNA) where: Base-Base interactions energy: -885.586 where: short stacking energy: -365.299 Base-Backbone interact. energy: 0.503 local terms energy: -360.731613 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -83.687 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1178.665844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.665844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.122732 (E_RNA) where: Base-Base interactions energy: -845.511 where: short stacking energy: -356.661 Base-Backbone interact. energy: -2.243 local terms energy: -334.368763 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -91.818 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1140.302491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.302491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.596538 (E_RNA) where: Base-Base interactions energy: -800.422 where: short stacking energy: -329.554 Base-Backbone interact. energy: -1.326 local terms energy: -340.848421 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -85.537 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1092.753922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.753922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.851737 (E_RNA) where: Base-Base interactions energy: -781.383 where: short stacking energy: -315.129 Base-Backbone interact. energy: 3.254 local terms energy: -316.723097 where: bonds (distance) C4'-P energy: -70.260 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -76.393 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -992.506130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.506130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.597240 (E_RNA) where: Base-Base interactions energy: -699.336 where: short stacking energy: -283.882 Base-Backbone interact. energy: 0.007 local terms energy: -295.268745 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -60.084 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -994.435040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.435040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.858692 (E_RNA) where: Base-Base interactions energy: -705.820 where: short stacking energy: -281.068 Base-Backbone interact. energy: 1.968 local terms energy: -292.007208 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -59.214 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -950.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.284893 (E_RNA) where: Base-Base interactions energy: -669.577 where: short stacking energy: -266.661 Base-Backbone interact. energy: 2.583 local terms energy: -287.290463 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -59.450 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1376.862766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.862766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.344323 (E_RNA) where: Base-Base interactions energy: -969.433 where: short stacking energy: -406.442 Base-Backbone interact. energy: 0.428 local terms energy: -409.338883 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -112.800 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1356.554931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.554931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.106558 (E_RNA) where: Base-Base interactions energy: -940.247 where: short stacking energy: -393.656 Base-Backbone interact. energy: -1.610 local terms energy: -416.248700 where: bonds (distance) C4'-P energy: -82.206 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -87.206 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -117.306 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1353.549692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.990482 (E_RNA) where: Base-Base interactions energy: -960.751 where: short stacking energy: -389.416 Base-Backbone interact. energy: 1.456 local terms energy: -396.694980 where: bonds (distance) C4'-P energy: -62.364 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -87.519 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -100.473 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1258.378173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.378173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.857481 (E_RNA) where: Base-Base interactions energy: -893.612 where: short stacking energy: -385.314 Base-Backbone interact. energy: -1.576 local terms energy: -364.668615 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -105.106 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1183.077153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.077153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.283455 (E_RNA) where: Base-Base interactions energy: -839.680 where: short stacking energy: -360.798 Base-Backbone interact. energy: -1.883 local terms energy: -344.720281 where: bonds (distance) C4'-P energy: -57.760 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -93.583 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1160.605657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.605657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.759376 (E_RNA) where: Base-Base interactions energy: -815.194 where: short stacking energy: -339.272 Base-Backbone interact. energy: -0.427 local terms energy: -348.138074 where: bonds (distance) C4'-P energy: -60.424 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -85.586 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 3.154 (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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1067.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.787693 (E_RNA) where: Base-Base interactions energy: -759.923 where: short stacking energy: -294.918 Base-Backbone interact. energy: -0.860 local terms energy: -308.005506 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -72.460 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1023.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.593322 (E_RNA) where: Base-Base interactions energy: -718.366 where: short stacking energy: -293.860 Base-Backbone interact. energy: -1.936 local terms energy: -309.291240 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -71.779 Dist. restrs. and SS energy: 6.484 (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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -957.249682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.249682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.996747 (E_RNA) where: Base-Base interactions energy: -669.868 where: short stacking energy: -265.927 Base-Backbone interact. energy: 0.765 local terms energy: -293.893511 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -990.595550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.595550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.348634 (E_RNA) where: Base-Base interactions energy: -705.102 where: short stacking energy: -291.982 Base-Backbone interact. energy: 0.465 local terms energy: -289.711556 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -71.599 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1396.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.536912 (E_RNA) where: Base-Base interactions energy: -1005.781 where: short stacking energy: -418.446 Base-Backbone interact. energy: -1.153 local terms energy: -390.602951 where: bonds (distance) C4'-P energy: -63.368 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -117.861 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1366.960123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.960123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.551393 (E_RNA) where: Base-Base interactions energy: -957.428 where: short stacking energy: -396.049 Base-Backbone interact. energy: -0.406 local terms energy: -411.717053 where: bonds (distance) C4'-P energy: -72.094 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -61.394 tors. eta vs tors. theta energy: -117.485 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1321.529807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.444783 (E_RNA) where: Base-Base interactions energy: -957.970 where: short stacking energy: -376.063 Base-Backbone interact. energy: -0.683 local terms energy: -364.791452 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -93.358 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1256.136691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.136691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.469206 (E_RNA) where: Base-Base interactions energy: -870.373 where: short stacking energy: -371.078 Base-Backbone interact. energy: -1.153 local terms energy: -386.942858 where: bonds (distance) C4'-P energy: -74.016 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -87.048 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -103.376 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1198.519425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.519425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.510233 (E_RNA) where: Base-Base interactions energy: -845.563 where: short stacking energy: -344.101 Base-Backbone interact. energy: 0.330 local terms energy: -354.277488 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -106.604 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1133.715328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.715328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.386810 (E_RNA) where: Base-Base interactions energy: -807.192 where: short stacking energy: -325.863 Base-Backbone interact. energy: -4.784 local terms energy: -324.410497 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -79.438 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1059.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.425179 (E_RNA) where: Base-Base interactions energy: -771.250 where: short stacking energy: -322.685 Base-Backbone interact. energy: -1.630 local terms energy: -289.544973 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -72.273 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1041.015181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.015181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.642127 (E_RNA) where: Base-Base interactions energy: -748.872 where: short stacking energy: -309.626 Base-Backbone interact. energy: -1.689 local terms energy: -292.080375 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1033.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.883292 (E_RNA) where: Base-Base interactions energy: -726.831 where: short stacking energy: -296.705 Base-Backbone interact. energy: -0.751 local terms energy: -309.300949 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -950.381978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.381978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.426629 (E_RNA) where: Base-Base interactions energy: -666.708 where: short stacking energy: -260.123 Base-Backbone interact. energy: -0.912 local terms energy: -287.807099 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1398.075097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.075097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.351335 (E_RNA) where: Base-Base interactions energy: -988.241 where: short stacking energy: -412.820 Base-Backbone interact. energy: -0.355 local terms energy: -410.756075 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -79.040 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -123.662 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1394.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.545699 (E_RNA) where: Base-Base interactions energy: -984.845 where: short stacking energy: -406.013 Base-Backbone interact. energy: -2.041 local terms energy: -409.659802 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -80.106 flat angles C4'-P-C4' energy: -84.692 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -107.518 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1335.605474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.605474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.082214 (E_RNA) where: Base-Base interactions energy: -955.477 where: short stacking energy: -403.102 Base-Backbone interact. energy: -3.174 local terms energy: -379.431390 where: bonds (distance) C4'-P energy: -69.146 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -108.901 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1249.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.073957 (E_RNA) where: Base-Base interactions energy: -887.334 where: short stacking energy: -363.968 Base-Backbone interact. energy: -0.633 local terms energy: -362.106829 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -82.701 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -99.487 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1176.511847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.511847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.421020 (E_RNA) where: Base-Base interactions energy: -829.511 where: short stacking energy: -330.743 Base-Backbone interact. energy: -0.345 local terms energy: -349.565537 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -91.034 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1141.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.007403 (E_RNA) where: Base-Base interactions energy: -807.728 where: short stacking energy: -320.650 Base-Backbone interact. energy: -1.263 local terms energy: -335.016571 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -73.665 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -80.440 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1101.188277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.188277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.692550 (E_RNA) where: Base-Base interactions energy: -760.880 where: short stacking energy: -320.666 Base-Backbone interact. energy: -1.761 local terms energy: -340.051325 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -61.521 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -63.630 tors. eta vs tors. theta energy: -82.536 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1038.328963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.328963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.950952 (E_RNA) where: Base-Base interactions energy: -743.631 where: short stacking energy: -314.033 Base-Backbone interact. energy: -0.517 local terms energy: -295.802795 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -74.916 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1004.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.422922 (E_RNA) where: Base-Base interactions energy: -707.506 where: short stacking energy: -285.568 Base-Backbone interact. energy: -0.582 local terms energy: -297.335360 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -73.278 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -938.571919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.571919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.060460 (E_RNA) where: Base-Base interactions energy: -651.352 where: short stacking energy: -269.739 Base-Backbone interact. energy: -0.836 local terms energy: -289.872660 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -58.945 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1414.879227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.879227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.196980 (E_RNA) where: Base-Base interactions energy: -1004.222 where: short stacking energy: -409.868 Base-Backbone interact. energy: -1.757 local terms energy: -410.217955 where: bonds (distance) C4'-P energy: -86.455 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -87.813 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -118.566 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1361.731224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.731224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.356262 (E_RNA) where: Base-Base interactions energy: -970.301 where: short stacking energy: -413.898 Base-Backbone interact. energy: -1.524 local terms energy: -391.532048 where: bonds (distance) C4'-P energy: -73.626 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -88.829 flat angles P-C4'-P energy: -49.166 tors. eta vs tors. theta energy: -107.336 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1379.620710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.620710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.581727 (E_RNA) where: Base-Base interactions energy: -965.347 where: short stacking energy: -393.246 Base-Backbone interact. energy: -3.040 local terms energy: -412.194480 where: bonds (distance) C4'-P energy: -74.284 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -117.372 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1248.588414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.588414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.363716 (E_RNA) where: Base-Base interactions energy: -899.797 where: short stacking energy: -382.425 Base-Backbone interact. energy: -0.497 local terms energy: -350.069694 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -77.136 flat angles P-C4'-P energy: -51.550 tors. eta vs tors. theta energy: -101.712 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1204.326199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.848789 (E_RNA) where: Base-Base interactions energy: -850.038 where: short stacking energy: -347.760 Base-Backbone interact. energy: -2.165 local terms energy: -353.645919 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -97.860 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1118.694283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.694283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.070886 (E_RNA) where: Base-Base interactions energy: -784.193 where: short stacking energy: -312.800 Base-Backbone interact. energy: -1.585 local terms energy: -336.292367 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -42.724 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: 3.377 (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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1107.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.349662 (E_RNA) where: Base-Base interactions energy: -778.536 where: short stacking energy: -325.065 Base-Backbone interact. energy: -1.395 local terms energy: -328.418752 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -74.667 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1059.168022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.168022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.501585 (E_RNA) where: Base-Base interactions energy: -753.624 where: short stacking energy: -305.155 Base-Backbone interact. energy: 1.831 local terms energy: -310.708643 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -77.869 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1029.919063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.919063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.692064 (E_RNA) where: Base-Base interactions energy: -726.596 where: short stacking energy: -301.556 Base-Backbone interact. energy: -1.113 local terms energy: -303.982144 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -967.947833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.947833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.290089 (E_RNA) where: Base-Base interactions energy: -683.987 where: short stacking energy: -281.438 Base-Backbone interact. energy: -1.682 local terms energy: -285.621245 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1411.680601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.680601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.592651 (E_RNA) where: Base-Base interactions energy: -998.971 where: short stacking energy: -407.696 Base-Backbone interact. energy: -1.177 local terms energy: -412.444266 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -80.012 flat angles C4'-P-C4' energy: -90.260 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -117.551 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1377.202035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.202035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.590834 (E_RNA) where: Base-Base interactions energy: -973.158 where: short stacking energy: -390.803 Base-Backbone interact. energy: -4.036 local terms energy: -401.396086 where: bonds (distance) C4'-P energy: -68.867 bonds (distance) P-C4' energy: -74.357 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -119.641 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1338.575420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.575420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.066342 (E_RNA) where: Base-Base interactions energy: -922.282 where: short stacking energy: -388.263 Base-Backbone interact. energy: -0.548 local terms energy: -417.235800 where: bonds (distance) C4'-P energy: -85.864 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -63.076 tors. eta vs tors. theta energy: -108.735 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1228.715055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.715055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.807956 (E_RNA) where: Base-Base interactions energy: -859.671 where: short stacking energy: -390.806 Base-Backbone interact. energy: -0.066 local terms energy: -370.070602 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -83.747 flat angles P-C4'-P energy: -56.286 tors. eta vs tors. theta energy: -106.052 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1235.526843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.526843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.667436 (E_RNA) where: Base-Base interactions energy: -882.601 where: short stacking energy: -387.501 Base-Backbone interact. energy: -2.058 local terms energy: -352.008555 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -82.320 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -95.929 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1141.384061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.384061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.054675 (E_RNA) where: Base-Base interactions energy: -784.102 where: short stacking energy: -326.880 Base-Backbone interact. energy: -2.041 local terms energy: -356.911757 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -81.852 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1110.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.796301 (E_RNA) where: Base-Base interactions energy: -780.354 where: short stacking energy: -312.390 Base-Backbone interact. energy: 0.882 local terms energy: -334.324949 where: bonds (distance) C4'-P energy: -63.974 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -66.448 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -78.129 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1021.086657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.086657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.994169 (E_RNA) where: Base-Base interactions energy: -716.438 where: short stacking energy: -284.011 Base-Backbone interact. energy: -0.487 local terms energy: -307.069104 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1034.821322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.821322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.446742 (E_RNA) where: Base-Base interactions energy: -742.159 where: short stacking energy: -312.695 Base-Backbone interact. energy: -2.318 local terms energy: -291.969630 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -71.240 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -963.998346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.998346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.068885 (E_RNA) where: Base-Base interactions energy: -709.483 where: short stacking energy: -290.741 Base-Backbone interact. energy: 2.048 local terms energy: -259.634404 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -51.034 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1414.510555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.510555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.599755 (E_RNA) where: Base-Base interactions energy: -1008.802 where: short stacking energy: -410.443 Base-Backbone interact. energy: 1.890 local terms energy: -409.687858 where: bonds (distance) C4'-P energy: -73.059 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -108.231 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1367.804152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.804152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.770622 (E_RNA) where: Base-Base interactions energy: -959.852 where: short stacking energy: -406.706 Base-Backbone interact. energy: -0.793 local terms energy: -408.125839 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -88.103 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -109.675 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1331.135888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.135888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.908012 (E_RNA) where: Base-Base interactions energy: -974.444 where: short stacking energy: -416.470 Base-Backbone interact. energy: -1.517 local terms energy: -355.946954 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -79.644 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -105.958 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: 280 Temperature: 1.050000 Total energy: -1213.779002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.779002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.122403 (E_RNA) where: Base-Base interactions energy: -837.691 where: short stacking energy: -357.224 Base-Backbone interact. energy: 0.176 local terms energy: -377.607723 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -84.998 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -95.398 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1201.340125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.340125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.442434 (E_RNA) where: Base-Base interactions energy: -855.860 where: short stacking energy: -355.157 Base-Backbone interact. energy: 0.601 local terms energy: -347.182799 where: bonds (distance) C4'-P energy: -82.351 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -76.053 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1156.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.197368 (E_RNA) where: Base-Base interactions energy: -825.481 where: short stacking energy: -352.662 Base-Backbone interact. energy: -1.098 local terms energy: -331.618619 where: bonds (distance) C4'-P energy: -56.557 bonds (distance) P-C4' energy: -73.863 flat angles C4'-P-C4' energy: -73.520 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -89.082 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1111.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.364967 (E_RNA) where: Base-Base interactions energy: -770.908 where: short stacking energy: -332.800 Base-Backbone interact. energy: -0.819 local terms energy: -341.637172 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -81.138 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1077.758929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.758929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.924773 (E_RNA) where: Base-Base interactions energy: -774.096 where: short stacking energy: -317.473 Base-Backbone interact. energy: 3.218 local terms energy: -309.046752 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -986.419671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.419671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.098043 (E_RNA) where: Base-Base interactions energy: -710.362 where: short stacking energy: -282.351 Base-Backbone interact. energy: -1.176 local terms energy: -277.560326 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -938.142143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.142143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.757975 (E_RNA) where: Base-Base interactions energy: -653.400 where: short stacking energy: -263.637 Base-Backbone interact. energy: 2.688 local terms energy: -291.045785 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: 3.616 (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: 281 Temperature: 0.900000 Total energy: -1415.564102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.564102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.771942 (E_RNA) where: Base-Base interactions energy: -1010.247 where: short stacking energy: -411.323 Base-Backbone interact. energy: -2.586 local terms energy: -404.938117 where: bonds (distance) C4'-P energy: -73.654 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -83.622 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -118.609 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1366.208262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.208262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.307375 (E_RNA) where: Base-Base interactions energy: -967.231 where: short stacking energy: -397.044 Base-Backbone interact. energy: -2.268 local terms energy: -397.808308 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -75.767 flat angles C4'-P-C4' energy: -84.883 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -117.138 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1331.469414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.469414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.181868 (E_RNA) where: Base-Base interactions energy: -951.345 where: short stacking energy: -401.182 Base-Backbone interact. energy: 2.404 local terms energy: -384.240980 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -113.402 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1218.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.940989 (E_RNA) where: Base-Base interactions energy: -863.558 where: short stacking energy: -339.208 Base-Backbone interact. energy: -0.169 local terms energy: -355.214376 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -84.121 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1214.896505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.183783 (E_RNA) where: Base-Base interactions energy: -860.134 where: short stacking energy: -363.431 Base-Backbone interact. energy: 0.355 local terms energy: -356.404291 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -99.571 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1139.715552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.715552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.353731 (E_RNA) where: Base-Base interactions energy: -803.976 where: short stacking energy: -318.896 Base-Backbone interact. energy: -1.950 local terms energy: -336.427671 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -72.805 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 2.638 (S_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: 281 Temperature: 1.200000 Total energy: -1114.309330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.309330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.702502 (E_RNA) where: Base-Base interactions energy: -776.720 where: short stacking energy: -322.434 Base-Backbone interact. energy: -2.693 local terms energy: -336.289022 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1068.949337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.949337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.245108 (E_RNA) where: Base-Base interactions energy: -771.938 where: short stacking energy: -324.252 Base-Backbone interact. energy: 2.361 local terms energy: -304.668488 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -61.426 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1010.294952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.294952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.634936 (E_RNA) where: Base-Base interactions energy: -700.246 where: short stacking energy: -285.652 Base-Backbone interact. energy: -3.290 local terms energy: -309.099298 where: bonds (distance) C4'-P energy: -76.395 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -76.123 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -930.176427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.176427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.686134 (E_RNA) where: Base-Base interactions energy: -648.135 where: short stacking energy: -239.152 Base-Backbone interact. energy: 0.949 local terms energy: -284.499924 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -73.441 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1380.924064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.924064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.608568 (E_RNA) where: Base-Base interactions energy: -983.534 where: short stacking energy: -401.595 Base-Backbone interact. energy: -2.391 local terms energy: -395.684124 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -77.674 flat angles C4'-P-C4' energy: -76.113 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -117.941 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1372.278562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.278562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.632997 (E_RNA) where: Base-Base interactions energy: -965.807 where: short stacking energy: -402.848 Base-Backbone interact. energy: -1.142 local terms energy: -406.683368 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -84.872 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -124.588 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1354.026969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.026969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.178169 (E_RNA) where: Base-Base interactions energy: -972.503 where: short stacking energy: -400.630 Base-Backbone interact. energy: -1.305 local terms energy: -381.369928 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -78.457 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -114.166 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1181.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.234773 (E_RNA) where: Base-Base interactions energy: -830.854 where: short stacking energy: -328.678 Base-Backbone interact. energy: -1.238 local terms energy: -351.142967 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -77.751 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -89.290 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1183.159634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.159634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.714258 (E_RNA) where: Base-Base interactions energy: -839.512 where: short stacking energy: -359.759 Base-Backbone interact. energy: 3.223 local terms energy: -349.424827 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -84.114 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -95.054 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1119.973449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.973449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.412185 (E_RNA) where: Base-Base interactions energy: -787.220 where: short stacking energy: -325.897 Base-Backbone interact. energy: -1.261 local terms energy: -334.931530 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -72.426 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -81.744 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1093.189355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.189355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.466764 (E_RNA) where: Base-Base interactions energy: -764.761 where: short stacking energy: -321.568 Base-Backbone interact. energy: -2.101 local terms energy: -328.605253 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -74.990 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -91.603 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1067.961651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.961651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.694936 (E_RNA) where: Base-Base interactions energy: -768.670 where: short stacking energy: -324.022 Base-Backbone interact. energy: 2.607 local terms energy: -304.631694 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1017.669386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.669386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.297742 (E_RNA) where: Base-Base interactions energy: -709.776 where: short stacking energy: -278.145 Base-Backbone interact. energy: -0.558 local terms energy: -309.963212 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -76.524 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -921.714530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.714530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.814978 (E_RNA) where: Base-Base interactions energy: -667.738 where: short stacking energy: -264.579 Base-Backbone interact. energy: 5.150 local terms energy: -267.226689 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1399.039503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.039503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.829195 (E_RNA) where: Base-Base interactions energy: -990.425 where: short stacking energy: -410.044 Base-Backbone interact. energy: -4.614 local terms energy: -404.789983 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -80.238 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -60.929 tors. eta vs tors. theta energy: -116.847 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1379.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.813571 (E_RNA) where: Base-Base interactions energy: -980.386 where: short stacking energy: -414.556 Base-Backbone interact. energy: -2.399 local terms energy: -399.029072 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1325.814877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.814877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.762354 (E_RNA) where: Base-Base interactions energy: -962.407 where: short stacking energy: -397.416 Base-Backbone interact. energy: -1.482 local terms energy: -362.873944 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -70.200 flat angles C4'-P-C4' energy: -79.956 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -99.466 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: 283 Temperature: 1.050000 Total energy: -1188.762304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.762304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.113466 (E_RNA) where: Base-Base interactions energy: -845.332 where: short stacking energy: -349.352 Base-Backbone interact. energy: -1.691 local terms energy: -345.090454 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -90.018 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1194.014283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.014283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.879544 (E_RNA) where: Base-Base interactions energy: -835.517 where: short stacking energy: -343.221 Base-Backbone interact. energy: -2.030 local terms energy: -357.332587 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -85.690 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1134.773935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.773935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.630066 (E_RNA) where: Base-Base interactions energy: -812.602 where: short stacking energy: -321.752 Base-Backbone interact. energy: -0.264 local terms energy: -326.763994 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -49.708 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1063.805594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.805594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.937520 (E_RNA) where: Base-Base interactions energy: -740.771 where: short stacking energy: -298.943 Base-Backbone interact. energy: -1.657 local terms energy: -323.509577 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -77.664 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1043.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.143130 (E_RNA) where: Base-Base interactions energy: -737.595 where: short stacking energy: -299.955 Base-Backbone interact. energy: -0.682 local terms energy: -306.865476 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -999.338835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.733223 (E_RNA) where: Base-Base interactions energy: -703.692 where: short stacking energy: -277.358 Base-Backbone interact. energy: -0.917 local terms energy: -297.124148 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -67.863 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -906.929056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.929056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.093262 (E_RNA) where: Base-Base interactions energy: -670.886 where: short stacking energy: -269.190 Base-Backbone interact. energy: -2.307 local terms energy: -242.899422 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 9.164 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1420.563891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.563891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.833003 (E_RNA) where: Base-Base interactions energy: -1002.844 where: short stacking energy: -410.204 Base-Backbone interact. energy: -1.347 local terms energy: -417.641871 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -78.511 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -120.332 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1372.739643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.739643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.142534 (E_RNA) where: Base-Base interactions energy: -966.732 where: short stacking energy: -394.760 Base-Backbone interact. energy: -2.358 local terms energy: -405.052602 where: bonds (distance) C4'-P energy: -75.925 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -86.413 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -111.062 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1334.531297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.531297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.725014 (E_RNA) where: Base-Base interactions energy: -952.092 where: short stacking energy: -400.654 Base-Backbone interact. energy: -2.381 local terms energy: -381.252528 where: bonds (distance) C4'-P energy: -73.229 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -104.983 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1221.019149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.019149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.539203 (E_RNA) where: Base-Base interactions energy: -865.322 where: short stacking energy: -359.447 Base-Backbone interact. energy: -0.004 local terms energy: -357.213263 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -83.570 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -98.048 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1161.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.259942 (E_RNA) where: Base-Base interactions energy: -818.168 where: short stacking energy: -336.446 Base-Backbone interact. energy: -0.364 local terms energy: -345.727896 where: bonds (distance) C4'-P energy: -69.934 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -77.079 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1109.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.160603 (E_RNA) where: Base-Base interactions energy: -777.456 where: short stacking energy: -338.694 Base-Backbone interact. energy: -1.713 local terms energy: -334.991247 where: bonds (distance) C4'-P energy: -67.374 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -51.106 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1062.703694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.703694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.536222 (E_RNA) where: Base-Base interactions energy: -741.430 where: short stacking energy: -307.938 Base-Backbone interact. energy: 3.486 local terms energy: -328.591854 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -69.056 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -57.021 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1015.594675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.594675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.752905 (E_RNA) where: Base-Base interactions energy: -707.750 where: short stacking energy: -286.405 Base-Backbone interact. energy: 2.151 local terms energy: -312.153531 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -69.067 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -71.176 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1026.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.014581 (E_RNA) where: Base-Base interactions energy: -732.971 where: short stacking energy: -309.801 Base-Backbone interact. energy: -1.189 local terms energy: -294.854182 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -69.460 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -927.968725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.968725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.707268 (E_RNA) where: Base-Base interactions energy: -661.558 where: short stacking energy: -274.502 Base-Backbone interact. energy: 0.929 local terms energy: -270.078645 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 2.739 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1400.611792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.611792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.201000 (E_RNA) where: Base-Base interactions energy: -1000.390 where: short stacking energy: -408.845 Base-Backbone interact. energy: -0.762 local terms energy: -400.049594 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -70.503 flat angles C4'-P-C4' energy: -88.247 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -119.620 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1376.519364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.519364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.420697 (E_RNA) where: Base-Base interactions energy: -978.651 where: short stacking energy: -401.799 Base-Backbone interact. energy: -0.683 local terms energy: -399.087132 where: bonds (distance) C4'-P energy: -82.058 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -120.698 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1347.175136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.175136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.986046 (E_RNA) where: Base-Base interactions energy: -941.648 where: short stacking energy: -407.407 Base-Backbone interact. energy: 2.286 local terms energy: -409.624861 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -83.173 flat angles C4'-P-C4' energy: -84.976 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -110.799 Dist. restrs. and SS energy: 1.811 (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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1233.291344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.291344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.915792 (E_RNA) where: Base-Base interactions energy: -868.606 where: short stacking energy: -360.520 Base-Backbone interact. energy: -1.356 local terms energy: -364.953938 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1152.811114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.811114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.941014 (E_RNA) where: Base-Base interactions energy: -821.252 where: short stacking energy: -309.407 Base-Backbone interact. energy: -1.092 local terms energy: -331.596662 where: bonds (distance) C4'-P energy: -61.522 bonds (distance) P-C4' energy: -79.040 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -79.152 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: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1085.559122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.559122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.471630 (E_RNA) where: Base-Base interactions energy: -761.750 where: short stacking energy: -315.058 Base-Backbone interact. energy: 0.307 local terms energy: -326.029275 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -72.156 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: 285 Temperature: 1.200000 Total energy: -1099.332342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.332342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.937905 (E_RNA) where: Base-Base interactions energy: -775.867 where: short stacking energy: -301.929 Base-Backbone interact. energy: -1.811 local terms energy: -324.260032 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1009.067665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.067665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.623009 (E_RNA) where: Base-Base interactions energy: -706.226 where: short stacking energy: -274.411 Base-Backbone interact. energy: -1.657 local terms energy: -302.739962 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -994.403401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.403401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.700453 (E_RNA) where: Base-Base interactions energy: -707.442 where: short stacking energy: -271.865 Base-Backbone interact. energy: 2.969 local terms energy: -291.227487 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -64.322 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -991.248465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.248465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.914632 (E_RNA) where: Base-Base interactions energy: -691.056 where: short stacking energy: -276.816 Base-Backbone interact. energy: -1.408 local terms energy: -300.451043 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -79.027 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1409.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.065279 (E_RNA) where: Base-Base interactions energy: -1007.357 where: short stacking energy: -408.426 Base-Backbone interact. energy: 0.638 local terms energy: -404.346654 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -86.062 flat angles P-C4'-P energy: -58.270 tors. eta vs tors. theta energy: -121.053 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1360.522564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.522564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.582330 (E_RNA) where: Base-Base interactions energy: -962.471 where: short stacking energy: -406.946 Base-Backbone interact. energy: -2.298 local terms energy: -397.813808 where: bonds (distance) C4'-P energy: -73.144 bonds (distance) P-C4' energy: -73.363 flat angles C4'-P-C4' energy: -87.432 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -116.685 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1325.424701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.424701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.958248 (E_RNA) where: Base-Base interactions energy: -944.616 where: short stacking energy: -387.536 Base-Backbone interact. energy: -1.073 local terms energy: -381.268640 where: bonds (distance) C4'-P energy: -75.904 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -113.947 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1238.163175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.163175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.718514 (E_RNA) where: Base-Base interactions energy: -847.590 where: short stacking energy: -366.818 Base-Backbone interact. energy: -3.863 local terms energy: -387.265756 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -81.536 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -93.882 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1180.477879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.477879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.548268 (E_RNA) where: Base-Base interactions energy: -840.295 where: short stacking energy: -354.029 Base-Backbone interact. energy: 3.314 local terms energy: -345.568169 where: bonds (distance) C4'-P energy: -63.334 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -85.769 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1156.634295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.634295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.885045 (E_RNA) where: Base-Base interactions energy: -826.504 where: short stacking energy: -350.144 Base-Backbone interact. energy: 1.809 local terms energy: -334.189961 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -94.271 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1111.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.903068 (E_RNA) where: Base-Base interactions energy: -777.140 where: short stacking energy: -326.921 Base-Backbone interact. energy: -1.029 local terms energy: -336.733899 where: bonds (distance) C4'-P energy: -68.565 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -80.818 Dist. restrs. and SS energy: 3.715 (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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1017.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.361881 (E_RNA) where: Base-Base interactions energy: -709.953 where: short stacking energy: -301.905 Base-Backbone interact. energy: -1.525 local terms energy: -307.883589 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -75.960 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -987.460276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.460276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.101684 (E_RNA) where: Base-Base interactions energy: -712.968 where: short stacking energy: -279.432 Base-Backbone interact. energy: -0.002 local terms energy: -276.131417 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -56.292 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -966.279914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.279914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.278988 (E_RNA) where: Base-Base interactions energy: -677.959 where: short stacking energy: -280.173 Base-Backbone interact. energy: 0.974 local terms energy: -294.293839 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 4.999 (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: 287 Temperature: 0.900000 Total energy: -1419.097889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.097889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.273007 (E_RNA) where: Base-Base interactions energy: -1004.349 where: short stacking energy: -405.785 Base-Backbone interact. energy: -2.914 local terms energy: -413.009749 where: bonds (distance) C4'-P energy: -81.100 bonds (distance) P-C4' energy: -73.354 flat angles C4'-P-C4' energy: -85.653 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -114.732 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1384.345195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.345195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.305298 (E_RNA) where: Base-Base interactions energy: -970.884 where: short stacking energy: -412.477 Base-Backbone interact. energy: -0.919 local terms energy: -414.501909 where: bonds (distance) C4'-P energy: -80.590 bonds (distance) P-C4' energy: -72.369 flat angles C4'-P-C4' energy: -88.102 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -119.317 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1360.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.807682 (E_RNA) where: Base-Base interactions energy: -978.250 where: short stacking energy: -400.286 Base-Backbone interact. energy: 1.072 local terms energy: -383.629974 where: bonds (distance) C4'-P energy: -73.614 bonds (distance) P-C4' energy: -68.884 flat angles C4'-P-C4' energy: -73.242 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -111.891 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1234.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.507846 (E_RNA) where: Base-Base interactions energy: -860.480 where: short stacking energy: -375.828 Base-Backbone interact. energy: -2.217 local terms energy: -373.810313 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -55.626 tors. eta vs tors. theta energy: -97.565 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1206.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.153635 (E_RNA) where: Base-Base interactions energy: -877.287 where: short stacking energy: -357.000 Base-Backbone interact. energy: -0.665 local terms energy: -330.201497 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -91.252 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1172.204376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.305171 (E_RNA) where: Base-Base interactions energy: -842.406 where: short stacking energy: -340.006 Base-Backbone interact. energy: -1.492 local terms energy: -329.406764 where: bonds (distance) C4'-P energy: -70.983 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -86.096 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1110.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.166802 (E_RNA) where: Base-Base interactions energy: -784.256 where: short stacking energy: -311.955 Base-Backbone interact. energy: 2.776 local terms energy: -332.686345 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -80.468 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1016.789814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.789814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.139796 (E_RNA) where: Base-Base interactions energy: -728.522 where: short stacking energy: -286.337 Base-Backbone interact. energy: -1.092 local terms energy: -291.525234 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -990.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.873283 (E_RNA) where: Base-Base interactions energy: -685.569 where: short stacking energy: -274.987 Base-Backbone interact. energy: 0.538 local terms energy: -307.842644 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -61.073 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -912.594835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.594835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.655644 (E_RNA) where: Base-Base interactions energy: -631.883 where: short stacking energy: -253.047 Base-Backbone interact. energy: 0.680 local terms energy: -284.452533 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -59.543 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1408.812990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.812990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.770984 (E_RNA) where: Base-Base interactions energy: -996.299 where: short stacking energy: -398.840 Base-Backbone interact. energy: -3.100 local terms energy: -411.371872 where: bonds (distance) C4'-P energy: -81.637 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -116.360 Dist. restrs. and SS energy: 1.958 (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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1370.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.901722 (E_RNA) where: Base-Base interactions energy: -959.819 where: short stacking energy: -415.708 Base-Backbone interact. energy: -0.759 local terms energy: -411.323678 where: bonds (distance) C4'-P energy: -69.867 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -124.642 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1343.723683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.723683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.402732 (E_RNA) where: Base-Base interactions energy: -966.392 where: short stacking energy: -408.722 Base-Backbone interact. energy: -0.806 local terms energy: -378.204781 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -71.102 flat angles C4'-P-C4' energy: -85.270 flat angles P-C4'-P energy: -51.619 tors. eta vs tors. theta energy: -110.843 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1218.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.144800 (E_RNA) where: Base-Base interactions energy: -863.749 where: short stacking energy: -352.769 Base-Backbone interact. energy: 0.023 local terms energy: -356.418487 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -81.308 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -91.582 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1208.607055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.607055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.206500 (E_RNA) where: Base-Base interactions energy: -858.583 where: short stacking energy: -347.839 Base-Backbone interact. energy: 0.325 local terms energy: -351.947662 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -75.497 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -89.081 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1191.433719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.433719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.957837 (E_RNA) where: Base-Base interactions energy: -851.864 where: short stacking energy: -318.580 Base-Backbone interact. energy: 2.564 local terms energy: -343.657851 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -81.269 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1113.907624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.907624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.001341 (E_RNA) where: Base-Base interactions energy: -793.825 where: short stacking energy: -334.798 Base-Backbone interact. energy: -5.297 local terms energy: -322.880198 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 8.094 (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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1033.829807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.829807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.884262 (E_RNA) where: Base-Base interactions energy: -721.548 where: short stacking energy: -301.846 Base-Backbone interact. energy: -0.259 local terms energy: -314.076653 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -70.702 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -982.871934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.871934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.986376 (E_RNA) where: Base-Base interactions energy: -693.487 where: short stacking energy: -300.876 Base-Backbone interact. energy: 5.801 local terms energy: -298.300241 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -70.537 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1005.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.671914 (E_RNA) where: Base-Base interactions energy: -735.497 where: short stacking energy: -300.845 Base-Backbone interact. energy: -1.613 local terms energy: -270.561977 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -59.604 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -61.394 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1401.323992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.323992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.094476 (E_RNA) where: Base-Base interactions energy: -982.411 where: short stacking energy: -395.021 Base-Backbone interact. energy: -3.277 local terms energy: -417.405692 where: bonds (distance) C4'-P energy: -77.555 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -87.734 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -122.337 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1392.463825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.463825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.253633 (E_RNA) where: Base-Base interactions energy: -994.582 where: short stacking energy: -389.937 Base-Backbone interact. energy: -0.295 local terms energy: -398.376055 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -76.879 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -110.594 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1350.500962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.500962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.626761 (E_RNA) where: Base-Base interactions energy: -951.757 where: short stacking energy: -409.246 Base-Backbone interact. energy: -0.857 local terms energy: -399.012858 where: bonds (distance) C4'-P energy: -65.635 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -86.280 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -120.917 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1231.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.221066 (E_RNA) where: Base-Base interactions energy: -854.609 where: short stacking energy: -361.535 Base-Backbone interact. energy: -0.383 local terms energy: -378.229311 where: bonds (distance) C4'-P energy: -77.449 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -88.984 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1179.026919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.026919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.537494 (E_RNA) where: Base-Base interactions energy: -842.264 where: short stacking energy: -327.847 Base-Backbone interact. energy: 0.486 local terms energy: -339.759501 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -92.216 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1187.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.354774 (E_RNA) where: Base-Base interactions energy: -860.362 where: short stacking energy: -351.805 Base-Backbone interact. energy: -1.163 local terms energy: -328.829023 where: bonds (distance) C4'-P energy: -62.228 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -80.427 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1095.397919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.397919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.043017 (E_RNA) where: Base-Base interactions energy: -775.107 where: short stacking energy: -310.008 Base-Backbone interact. energy: -0.271 local terms energy: -325.664416 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -74.974 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -74.968 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1012.288419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.288419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.099837 (E_RNA) where: Base-Base interactions energy: -731.364 where: short stacking energy: -281.027 Base-Backbone interact. energy: 0.021 local terms energy: -283.757268 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -64.571 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1027.117155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.117155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.559815 (E_RNA) where: Base-Base interactions energy: -726.916 where: short stacking energy: -303.786 Base-Backbone interact. energy: 2.320 local terms energy: -303.963162 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -65.722 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -966.597512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.597512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.376411 (E_RNA) where: Base-Base interactions energy: -684.503 where: short stacking energy: -262.904 Base-Backbone interact. energy: -0.648 local terms energy: -284.225441 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -66.736 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -61.019 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1401.237805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.237805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.055177 (E_RNA) where: Base-Base interactions energy: -1012.803 where: short stacking energy: -413.308 Base-Backbone interact. energy: -0.224 local terms energy: -390.028883 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -119.795 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1374.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.517060 (E_RNA) where: Base-Base interactions energy: -989.897 where: short stacking energy: -401.276 Base-Backbone interact. energy: 2.257 local terms energy: -387.877045 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -107.427 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1344.726018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.726018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.235706 (E_RNA) where: Base-Base interactions energy: -957.156 where: short stacking energy: -388.854 Base-Backbone interact. energy: -2.539 local terms energy: -386.540697 where: bonds (distance) C4'-P energy: -71.989 bonds (distance) P-C4' energy: -66.187 flat angles C4'-P-C4' energy: -82.253 flat angles P-C4'-P energy: -58.840 tors. eta vs tors. theta energy: -107.271 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1248.583905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.023965 (E_RNA) where: Base-Base interactions energy: -876.302 where: short stacking energy: -358.078 Base-Backbone interact. energy: -1.256 local terms energy: -372.465870 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -99.394 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1159.757627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.757627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.008263 (E_RNA) where: Base-Base interactions energy: -810.162 where: short stacking energy: -326.413 Base-Backbone interact. energy: -0.102 local terms energy: -350.744265 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1193.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.256942 (E_RNA) where: Base-Base interactions energy: -859.061 where: short stacking energy: -341.487 Base-Backbone interact. energy: -0.294 local terms energy: -335.902536 where: bonds (distance) C4'-P energy: -64.319 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -88.140 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1104.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.951329 (E_RNA) where: Base-Base interactions energy: -796.532 where: short stacking energy: -323.381 Base-Backbone interact. energy: -1.752 local terms energy: -308.667742 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -79.762 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1000.602552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.602552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.375928 (E_RNA) where: Base-Base interactions energy: -699.912 where: short stacking energy: -265.602 Base-Backbone interact. energy: -1.016 local terms energy: -301.448214 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -70.238 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -989.381678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.381678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.542411 (E_RNA) where: Base-Base interactions energy: -697.220 where: short stacking energy: -287.005 Base-Backbone interact. energy: -1.734 local terms energy: -291.589045 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -73.140 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1051.443153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.443153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.195981 (E_RNA) where: Base-Base interactions energy: -736.399 where: short stacking energy: -297.343 Base-Backbone interact. energy: -2.349 local terms energy: -314.447714 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -68.287 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -73.708 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1398.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.834467 (E_RNA) where: Base-Base interactions energy: -990.292 where: short stacking energy: -407.159 Base-Backbone interact. energy: 1.299 local terms energy: -410.841404 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -83.290 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -123.789 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1381.314967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.314967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.285246 (E_RNA) where: Base-Base interactions energy: -983.012 where: short stacking energy: -403.705 Base-Backbone interact. energy: -0.449 local terms energy: -399.823880 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -83.718 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -110.599 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1318.801461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.801461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.220303 (E_RNA) where: Base-Base interactions energy: -942.599 where: short stacking energy: -388.555 Base-Backbone interact. energy: -3.389 local terms energy: -374.231715 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -108.468 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1259.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.652494 (E_RNA) where: Base-Base interactions energy: -877.210 where: short stacking energy: -361.136 Base-Backbone interact. energy: -0.040 local terms energy: -384.402442 where: bonds (distance) C4'-P energy: -77.000 bonds (distance) P-C4' energy: -85.411 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1196.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.746213 (E_RNA) where: Base-Base interactions energy: -845.286 where: short stacking energy: -342.942 Base-Backbone interact. energy: -1.521 local terms energy: -351.938734 where: bonds (distance) C4'-P energy: -72.109 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1164.606300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.606300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.797219 (E_RNA) where: Base-Base interactions energy: -808.129 where: short stacking energy: -348.313 Base-Backbone interact. energy: 1.706 local terms energy: -360.374941 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -56.221 tors. eta vs tors. theta energy: -83.459 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1172.773970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.773970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.764563 (E_RNA) where: Base-Base interactions energy: -831.643 where: short stacking energy: -326.999 Base-Backbone interact. energy: -0.456 local terms energy: -341.665528 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -71.940 flat angles C4'-P-C4' energy: -80.463 flat angles P-C4'-P energy: -48.885 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1019.027727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.027727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.464256 (E_RNA) where: Base-Base interactions energy: -701.403 where: short stacking energy: -285.998 Base-Backbone interact. energy: -3.710 local terms energy: -317.350845 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -964.605741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.605741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.676092 (E_RNA) where: Base-Base interactions energy: -673.728 where: short stacking energy: -271.627 Base-Backbone interact. energy: -0.307 local terms energy: -292.641917 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -57.164 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -980.284204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.284204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.352471 (E_RNA) where: Base-Base interactions energy: -696.510 where: short stacking energy: -289.727 Base-Backbone interact. energy: -1.844 local terms energy: -284.998722 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -62.758 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1405.913340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.913340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.361066 (E_RNA) where: Base-Base interactions energy: -990.086 where: short stacking energy: -419.194 Base-Backbone interact. energy: -1.449 local terms energy: -415.826406 where: bonds (distance) C4'-P energy: -77.405 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -88.773 flat angles P-C4'-P energy: -55.967 tors. eta vs tors. theta energy: -123.823 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1381.137743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.137743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.905794 (E_RNA) where: Base-Base interactions energy: -1005.644 where: short stacking energy: -386.561 Base-Backbone interact. energy: -2.449 local terms energy: -373.813440 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -81.739 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -106.203 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1303.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.076963 (E_RNA) where: Base-Base interactions energy: -918.117 where: short stacking energy: -371.530 Base-Backbone interact. energy: -3.688 local terms energy: -383.272085 where: bonds (distance) C4'-P energy: -65.829 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1254.875501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.875501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.898929 (E_RNA) where: Base-Base interactions energy: -874.421 where: short stacking energy: -372.242 Base-Backbone interact. energy: -0.547 local terms energy: -380.930465 where: bonds (distance) C4'-P energy: -75.862 bonds (distance) P-C4' energy: -68.846 flat angles C4'-P-C4' energy: -80.629 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -100.718 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1183.945797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.945797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.220985 (E_RNA) where: Base-Base interactions energy: -859.090 where: short stacking energy: -344.907 Base-Backbone interact. energy: 0.683 local terms energy: -326.813949 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -86.698 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1160.911040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.911040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.118608 (E_RNA) where: Base-Base interactions energy: -806.654 where: short stacking energy: -332.680 Base-Backbone interact. energy: 0.460 local terms energy: -356.924606 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -79.283 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -103.605 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1137.173620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.173620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.287032 (E_RNA) where: Base-Base interactions energy: -830.930 where: short stacking energy: -332.727 Base-Backbone interact. energy: -1.004 local terms energy: -307.352998 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1041.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.606245 (E_RNA) where: Base-Base interactions energy: -734.685 where: short stacking energy: -303.833 Base-Backbone interact. energy: -2.124 local terms energy: -306.797251 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -54.710 tors. eta vs tors. theta energy: -78.559 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -992.438959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.438959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.618757 (E_RNA) where: Base-Base interactions energy: -718.615 where: short stacking energy: -282.365 Base-Backbone interact. energy: 3.568 local terms energy: -279.571934 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -62.776 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -67.102 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -948.304661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.304661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.837394 (E_RNA) where: Base-Base interactions energy: -663.276 where: short stacking energy: -267.470 Base-Backbone interact. energy: 0.657 local terms energy: -289.217706 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1388.977246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.977246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.960180 (E_RNA) where: Base-Base interactions energy: -992.963 where: short stacking energy: -406.117 Base-Backbone interact. energy: -2.355 local terms energy: -395.641937 where: bonds (distance) C4'-P energy: -75.107 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -93.820 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -108.245 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1375.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.776933 (E_RNA) where: Base-Base interactions energy: -967.608 where: short stacking energy: -388.971 Base-Backbone interact. energy: -1.205 local terms energy: -407.963771 where: bonds (distance) C4'-P energy: -76.707 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -88.927 flat angles P-C4'-P energy: -64.129 tors. eta vs tors. theta energy: -103.748 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1321.600650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.912283 (E_RNA) where: Base-Base interactions energy: -921.768 where: short stacking energy: -380.856 Base-Backbone interact. energy: -2.910 local terms energy: -398.234696 where: bonds (distance) C4'-P energy: -76.347 bonds (distance) P-C4' energy: -79.390 flat angles C4'-P-C4' energy: -88.137 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -97.958 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1281.077300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.063460 (E_RNA) where: Base-Base interactions energy: -905.954 where: short stacking energy: -384.552 Base-Backbone interact. energy: -2.079 local terms energy: -374.029702 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -74.790 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -106.993 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1160.055593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.055593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.302399 (E_RNA) where: Base-Base interactions energy: -825.533 where: short stacking energy: -330.141 Base-Backbone interact. energy: -1.880 local terms energy: -333.888679 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -70.673 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -85.947 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1149.349272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.349272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.195678 (E_RNA) where: Base-Base interactions energy: -832.512 where: short stacking energy: -323.413 Base-Backbone interact. energy: -1.697 local terms energy: -315.986608 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -83.130 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1142.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.272480 (E_RNA) where: Base-Base interactions energy: -812.508 where: short stacking energy: -337.443 Base-Backbone interact. energy: 2.689 local terms energy: -335.453418 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -47.030 tors. eta vs tors. theta energy: -90.653 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1025.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.624063 (E_RNA) where: Base-Base interactions energy: -727.445 where: short stacking energy: -291.838 Base-Backbone interact. energy: -0.597 local terms energy: -299.582221 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -73.686 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -72.724 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -985.557637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.557637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.543387 (E_RNA) where: Base-Base interactions energy: -711.752 where: short stacking energy: -275.022 Base-Backbone interact. energy: 0.222 local terms energy: -276.013033 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -64.683 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -960.918925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.918925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.589169 (E_RNA) where: Base-Base interactions energy: -691.870 where: short stacking energy: -272.704 Base-Backbone interact. energy: -0.449 local terms energy: -272.271080 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -64.765 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. 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: -1410.411705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.313262 (E_RNA) where: Base-Base interactions energy: -994.684 where: short stacking energy: -409.623 Base-Backbone interact. energy: -1.657 local terms energy: -415.971684 where: bonds (distance) C4'-P energy: -77.297 bonds (distance) P-C4' energy: -84.243 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -55.802 tors. eta vs tors. theta energy: -110.965 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1376.273109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.273109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.494680 (E_RNA) where: Base-Base interactions energy: -985.304 where: short stacking energy: -405.311 Base-Backbone interact. energy: -1.627 local terms energy: -390.563981 where: bonds (distance) C4'-P energy: -76.510 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -89.566 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -109.153 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1309.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.650366 (E_RNA) where: Base-Base interactions energy: -942.619 where: short stacking energy: -384.963 Base-Backbone interact. energy: -2.226 local terms energy: -365.804787 where: bonds (distance) C4'-P energy: -70.025 bonds (distance) P-C4' energy: -68.065 flat angles C4'-P-C4' energy: -87.230 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -103.174 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1288.615774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.615774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.493496 (E_RNA) where: Base-Base interactions energy: -900.468 where: short stacking energy: -379.486 Base-Backbone interact. energy: -1.174 local terms energy: -388.851848 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -76.332 flat angles C4'-P-C4' energy: -82.908 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -103.289 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1228.336081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.336081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.863555 (E_RNA) where: Base-Base interactions energy: -879.519 where: short stacking energy: -354.233 Base-Backbone interact. energy: -0.868 local terms energy: -350.476883 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -83.786 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -95.857 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1134.499633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.499633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.094352 (E_RNA) where: Base-Base interactions energy: -805.205 where: short stacking energy: -334.721 Base-Backbone interact. energy: 0.768 local terms energy: -331.657934 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -66.218 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -91.454 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: 294 Temperature: 1.200000 Total energy: -1130.837683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.837683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.907618 (E_RNA) where: Base-Base interactions energy: -806.254 where: short stacking energy: -348.601 Base-Backbone interact. energy: -0.059 local terms energy: -326.593886 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -81.420 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1020.500028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.500028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.024109 (E_RNA) where: Base-Base interactions energy: -711.535 where: short stacking energy: -305.719 Base-Backbone interact. energy: -1.416 local terms energy: -310.073299 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -74.563 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1030.837494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.837494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.395296 (E_RNA) where: Base-Base interactions energy: -721.401 where: short stacking energy: -291.624 Base-Backbone interact. energy: 1.124 local terms energy: -312.118377 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -993.353682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.594295 (E_RNA) where: Base-Base interactions energy: -703.117 where: short stacking energy: -282.759 Base-Backbone interact. energy: -1.401 local terms energy: -294.076055 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1403.705034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.705034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.641564 (E_RNA) where: Base-Base interactions energy: -992.558 where: short stacking energy: -421.442 Base-Backbone interact. energy: -2.672 local terms energy: -409.411016 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -87.569 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -119.107 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1336.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.870998 (E_RNA) where: Base-Base interactions energy: -957.115 where: short stacking energy: -385.953 Base-Backbone interact. energy: -1.432 local terms energy: -379.324261 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -85.864 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -105.856 Dist. restrs. and SS energy: 1.422 (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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1322.625502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.625502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.210387 (E_RNA) where: Base-Base interactions energy: -946.327 where: short stacking energy: -387.777 Base-Backbone interact. energy: -1.117 local terms energy: -376.766819 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -69.359 flat angles C4'-P-C4' energy: -83.863 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -101.020 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1234.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.932737 (E_RNA) where: Base-Base interactions energy: -860.608 where: short stacking energy: -361.385 Base-Backbone interact. energy: -1.901 local terms energy: -374.423698 where: bonds (distance) C4'-P energy: -75.839 bonds (distance) P-C4' energy: -70.871 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1253.862358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.862358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.204685 (E_RNA) where: Base-Base interactions energy: -867.735 where: short stacking energy: -360.856 Base-Backbone interact. energy: -1.807 local terms energy: -385.662366 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -104.666 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1174.384000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.826035 (E_RNA) where: Base-Base interactions energy: -838.415 where: short stacking energy: -349.065 Base-Backbone interact. energy: 0.699 local terms energy: -338.110253 where: bonds (distance) C4'-P energy: -67.495 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -89.504 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1118.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.339447 (E_RNA) where: Base-Base interactions energy: -781.974 where: short stacking energy: -318.388 Base-Backbone interact. energy: -1.736 local terms energy: -336.629325 where: bonds (distance) C4'-P energy: -63.896 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -85.581 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1035.309060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.309060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.797276 (E_RNA) where: Base-Base interactions energy: -715.946 where: short stacking energy: -310.456 Base-Backbone interact. energy: 3.493 local terms energy: -325.343952 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -83.279 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -995.729134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.729134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.634723 (E_RNA) where: Base-Base interactions energy: -707.956 where: short stacking energy: -281.331 Base-Backbone interact. energy: -1.539 local terms energy: -288.140441 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1011.021451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.021451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.328752 (E_RNA) where: Base-Base interactions energy: -726.060 where: short stacking energy: -296.357 Base-Backbone interact. energy: 1.966 local terms energy: -290.235301 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -82.942 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: 296 Temperature: 0.900000 Total energy: -1405.610014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.610014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.964844 (E_RNA) where: Base-Base interactions energy: -986.605 where: short stacking energy: -402.936 Base-Backbone interact. energy: -3.077 local terms energy: -417.282824 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -85.507 flat angles P-C4'-P energy: -62.347 tors. eta vs tors. theta energy: -116.251 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1354.865116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.865116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.122013 (E_RNA) where: Base-Base interactions energy: -947.485 where: short stacking energy: -406.523 Base-Backbone interact. energy: -1.100 local terms energy: -407.536510 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -82.141 flat angles C4'-P-C4' energy: -81.237 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -121.562 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1311.964282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.964282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.726082 (E_RNA) where: Base-Base interactions energy: -930.802 where: short stacking energy: -381.186 Base-Backbone interact. energy: -1.909 local terms energy: -381.015131 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -92.200 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -100.055 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1253.670917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.670917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.395745 (E_RNA) where: Base-Base interactions energy: -903.205 where: short stacking energy: -379.051 Base-Backbone interact. energy: -2.391 local terms energy: -349.799481 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -97.077 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1218.028785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.028785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.942605 (E_RNA) where: Base-Base interactions energy: -851.915 where: short stacking energy: -353.171 Base-Backbone interact. energy: 1.336 local terms energy: -369.363137 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -99.735 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1130.814936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.814936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.812540 (E_RNA) where: Base-Base interactions energy: -801.319 where: short stacking energy: -327.286 Base-Backbone interact. energy: 0.527 local terms energy: -332.019887 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -69.464 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -46.284 tors. eta vs tors. theta energy: -87.785 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1113.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.136627 (E_RNA) where: Base-Base interactions energy: -790.106 where: short stacking energy: -322.929 Base-Backbone interact. energy: -3.018 local terms energy: -322.012657 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -88.461 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1028.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.268391 (E_RNA) where: Base-Base interactions energy: -706.223 where: short stacking energy: -296.531 Base-Backbone interact. energy: -3.100 local terms energy: -320.945763 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -75.110 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1046.682300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.682300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.090033 (E_RNA) where: Base-Base interactions energy: -740.978 where: short stacking energy: -311.409 Base-Backbone interact. energy: 3.516 local terms energy: -311.627866 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -933.152898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.152898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.393052 (E_RNA) where: Base-Base interactions energy: -676.234 where: short stacking energy: -258.387 Base-Backbone interact. energy: 1.025 local terms energy: -259.183963 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -56.622 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1415.621183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.621183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.910291 (E_RNA) where: Base-Base interactions energy: -1015.414 where: short stacking energy: -422.740 Base-Backbone interact. energy: -2.264 local terms energy: -399.232130 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -56.167 tors. eta vs tors. theta energy: -120.716 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1367.476972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.476972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.087380 (E_RNA) where: Base-Base interactions energy: -958.277 where: short stacking energy: -402.479 Base-Backbone interact. energy: -0.736 local terms energy: -410.074400 where: bonds (distance) C4'-P energy: -71.678 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -115.063 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1346.267546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.267546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.688756 (E_RNA) where: Base-Base interactions energy: -973.520 where: short stacking energy: -395.462 Base-Backbone interact. energy: -2.676 local terms energy: -371.492327 where: bonds (distance) C4'-P energy: -68.932 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -100.055 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1246.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.446243 (E_RNA) where: Base-Base interactions energy: -869.756 where: short stacking energy: -365.386 Base-Backbone interact. energy: 1.006 local terms energy: -380.696333 where: bonds (distance) C4'-P energy: -67.439 bonds (distance) P-C4' energy: -74.457 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -96.373 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1201.184686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.184686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.904760 (E_RNA) where: Base-Base interactions energy: -848.501 where: short stacking energy: -353.362 Base-Backbone interact. energy: -0.087 local terms energy: -354.317162 where: bonds (distance) C4'-P energy: -74.062 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -93.946 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1163.654545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.654545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.208149 (E_RNA) where: Base-Base interactions energy: -815.618 where: short stacking energy: -340.226 Base-Backbone interact. energy: -1.767 local terms energy: -347.823624 where: bonds (distance) C4'-P energy: -64.758 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -88.214 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1122.501822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.501822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.634973 (E_RNA) where: Base-Base interactions energy: -787.396 where: short stacking energy: -325.803 Base-Backbone interact. energy: -1.895 local terms energy: -335.344148 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -88.010 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1020.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.557157 (E_RNA) where: Base-Base interactions energy: -706.385 where: short stacking energy: -272.356 Base-Backbone interact. energy: 1.347 local terms energy: -316.518490 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -957.768450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.768450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.983048 (E_RNA) where: Base-Base interactions energy: -660.378 where: short stacking energy: -271.909 Base-Backbone interact. energy: -0.643 local terms energy: -299.962474 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -71.522 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -962.401817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.401817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.385342 (E_RNA) where: Base-Base interactions energy: -675.929 where: short stacking energy: -284.190 Base-Backbone interact. energy: -1.718 local terms energy: -287.737775 where: bonds (distance) C4'-P energy: -72.246 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1405.489104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.489104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.158721 (E_RNA) where: Base-Base interactions energy: -1004.708 where: short stacking energy: -428.248 Base-Backbone interact. energy: -2.548 local terms energy: -399.903074 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -91.070 flat angles P-C4'-P energy: -60.924 tors. eta vs tors. theta energy: -119.771 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1355.365666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.365666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.033514 (E_RNA) where: Base-Base interactions energy: -962.326 where: short stacking energy: -397.350 Base-Backbone interact. energy: -1.641 local terms energy: -393.066287 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -113.565 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1347.883107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.883107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.082701 (E_RNA) where: Base-Base interactions energy: -964.063 where: short stacking energy: -395.400 Base-Backbone interact. energy: -1.180 local terms energy: -383.839074 where: bonds (distance) C4'-P energy: -75.476 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -104.239 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1249.743385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.743385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.231161 (E_RNA) where: Base-Base interactions energy: -889.880 where: short stacking energy: -378.881 Base-Backbone interact. energy: 0.160 local terms energy: -361.511350 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -72.275 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -102.274 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1210.572282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.974860 (E_RNA) where: Base-Base interactions energy: -841.318 where: short stacking energy: -355.839 Base-Backbone interact. energy: -2.333 local terms energy: -371.323349 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -78.990 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -99.378 Dist. restrs. and SS energy: 4.403 (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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1160.977312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.977312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.899305 (E_RNA) where: Base-Base interactions energy: -839.584 where: short stacking energy: -330.299 Base-Backbone interact. energy: -1.911 local terms energy: -320.404436 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -86.815 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1083.765634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.765634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.808657 (E_RNA) where: Base-Base interactions energy: -762.554 where: short stacking energy: -319.400 Base-Backbone interact. energy: -1.486 local terms energy: -322.768904 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -70.812 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: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1061.538900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.538900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.034819 (E_RNA) where: Base-Base interactions energy: -749.105 where: short stacking energy: -298.167 Base-Backbone interact. energy: -0.878 local terms energy: -313.051812 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -75.653 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -984.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.729510 (E_RNA) where: Base-Base interactions energy: -717.067 where: short stacking energy: -280.270 Base-Backbone interact. energy: 1.073 local terms energy: -271.735589 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -63.233 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1000.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.551976 (E_RNA) where: Base-Base interactions energy: -697.491 where: short stacking energy: -286.705 Base-Backbone interact. energy: 0.915 local terms energy: -305.975516 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -65.457 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -75.144 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1404.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.633742 (E_RNA) where: Base-Base interactions energy: -993.192 where: short stacking energy: -418.955 Base-Backbone interact. energy: -0.229 local terms energy: -412.212200 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -77.295 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -119.638 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1359.675823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.675823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.358679 (E_RNA) where: Base-Base interactions energy: -944.913 where: short stacking energy: -410.632 Base-Backbone interact. energy: -1.271 local terms energy: -415.175331 where: bonds (distance) C4'-P energy: -73.790 bonds (distance) P-C4' energy: -79.472 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -119.898 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1353.983587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.983587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.096886 (E_RNA) where: Base-Base interactions energy: -967.592 where: short stacking energy: -406.507 Base-Backbone interact. energy: 6.114 local terms energy: -393.619436 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -78.850 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -107.948 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1245.234547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.234547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.551358 (E_RNA) where: Base-Base interactions energy: -871.912 where: short stacking energy: -352.499 Base-Backbone interact. energy: -0.730 local terms energy: -374.909082 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -100.962 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1188.835659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.835659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.165990 (E_RNA) where: Base-Base interactions energy: -853.470 where: short stacking energy: -340.815 Base-Backbone interact. energy: -1.031 local terms energy: -340.665825 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -90.255 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1158.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.529218 (E_RNA) where: Base-Base interactions energy: -830.252 where: short stacking energy: -341.336 Base-Backbone interact. energy: 0.571 local terms energy: -329.848036 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -49.642 tors. eta vs tors. theta energy: -85.896 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1108.777953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.777953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.973236 (E_RNA) where: Base-Base interactions energy: -771.415 where: short stacking energy: -334.345 Base-Backbone interact. energy: -1.694 local terms energy: -338.863838 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -81.669 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1036.649890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.649890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.382380 (E_RNA) where: Base-Base interactions energy: -727.270 where: short stacking energy: -294.868 Base-Backbone interact. energy: -1.094 local terms energy: -312.018181 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -65.217 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -74.605 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1013.291157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.291157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.299334 (E_RNA) where: Base-Base interactions energy: -704.571 where: short stacking energy: -279.222 Base-Backbone interact. energy: 1.439 local terms energy: -312.166831 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -69.123 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -970.486449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.486449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.606105 (E_RNA) where: Base-Base interactions energy: -686.510 where: short stacking energy: -266.809 Base-Backbone interact. energy: -0.754 local terms energy: -286.341842 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: 3.120 (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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1397.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.214683 (E_RNA) where: Base-Base interactions energy: -992.248 where: short stacking energy: -423.607 Base-Backbone interact. energy: -1.692 local terms energy: -405.275557 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -92.526 flat angles P-C4'-P energy: -56.174 tors. eta vs tors. theta energy: -110.602 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1372.491316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.491316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.627758 (E_RNA) where: Base-Base interactions energy: -964.729 where: short stacking energy: -413.294 Base-Backbone interact. energy: -0.570 local terms energy: -408.329140 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -87.237 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -117.973 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1375.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.910565 (E_RNA) where: Base-Base interactions energy: -990.986 where: short stacking energy: -416.103 Base-Backbone interact. energy: -1.288 local terms energy: -384.636484 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -73.110 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -106.582 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1230.580714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.580714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.496255 (E_RNA) where: Base-Base interactions energy: -865.860 where: short stacking energy: -359.492 Base-Backbone interact. energy: -1.451 local terms energy: -365.185960 where: bonds (distance) C4'-P energy: -79.716 bonds (distance) P-C4' energy: -70.169 flat angles C4'-P-C4' energy: -78.386 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 1.916 (S_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: -1200.191229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.191229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.655822 (E_RNA) where: Base-Base interactions energy: -846.657 where: short stacking energy: -357.313 Base-Backbone interact. energy: -1.205 local terms energy: -353.793139 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -48.878 tors. eta vs tors. theta energy: -96.975 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1150.783663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.783663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.672756 (E_RNA) where: Base-Base interactions energy: -800.619 where: short stacking energy: -321.643 Base-Backbone interact. energy: -1.283 local terms energy: -350.770495 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -75.782 flat angles C4'-P-C4' energy: -81.258 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -77.634 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1100.750374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.750374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.202905 (E_RNA) where: Base-Base interactions energy: -781.788 where: short stacking energy: -325.395 Base-Backbone interact. energy: -2.335 local terms energy: -319.079164 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1024.922355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.922355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.523271 (E_RNA) where: Base-Base interactions energy: -729.639 where: short stacking energy: -301.410 Base-Backbone interact. energy: 1.088 local terms energy: -298.972057 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -70.836 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: 300 Temperature: 1.300000 Total energy: -1024.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.501146 (E_RNA) where: Base-Base interactions energy: -716.000 where: short stacking energy: -299.839 Base-Backbone interact. energy: -0.728 local terms energy: -310.773691 where: bonds (distance) C4'-P energy: -69.683 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 3.164 (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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -966.510589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.529524 (E_RNA) where: Base-Base interactions energy: -670.027 where: short stacking energy: -275.063 Base-Backbone interact. energy: -1.491 local terms energy: -297.010721 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -69.568 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1396.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.877151 (E_RNA) where: Base-Base interactions energy: -1003.433 where: short stacking energy: -417.864 Base-Backbone interact. energy: -0.462 local terms energy: -393.982457 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -76.809 flat angles C4'-P-C4' energy: -89.779 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -121.027 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1373.198262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.198262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.389294 (E_RNA) where: Base-Base interactions energy: -991.772 where: short stacking energy: -391.940 Base-Backbone interact. energy: -2.151 local terms energy: -380.465839 where: bonds (distance) C4'-P energy: -77.916 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -106.031 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1340.782247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.782247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.820988 (E_RNA) where: Base-Base interactions energy: -938.659 where: short stacking energy: -379.921 Base-Backbone interact. energy: 0.447 local terms energy: -403.608778 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -57.205 tors. eta vs tors. theta energy: -114.061 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1239.583825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.583825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.071794 (E_RNA) where: Base-Base interactions energy: -895.669 where: short stacking energy: -372.704 Base-Backbone interact. energy: -0.579 local terms energy: -345.823106 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -78.426 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1206.415692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.415692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.410557 (E_RNA) where: Base-Base interactions energy: -853.306 where: short stacking energy: -358.173 Base-Backbone interact. energy: -1.265 local terms energy: -353.839315 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -103.659 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1150.419807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.419807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.285501 (E_RNA) where: Base-Base interactions energy: -824.264 where: short stacking energy: -321.353 Base-Backbone interact. energy: -1.514 local terms energy: -326.507243 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -82.954 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1092.469100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.469100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.227387 (E_RNA) where: Base-Base interactions energy: -806.633 where: short stacking energy: -323.979 Base-Backbone interact. energy: -2.086 local terms energy: -286.508197 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -71.839 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1068.228142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.228142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.648667 (E_RNA) where: Base-Base interactions energy: -760.771 where: short stacking energy: -339.873 Base-Backbone interact. energy: -0.718 local terms energy: -309.160205 where: bonds (distance) C4'-P energy: -69.948 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -84.780 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1025.507400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.507400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.803632 (E_RNA) where: Base-Base interactions energy: -706.845 where: short stacking energy: -270.723 Base-Backbone interact. energy: -2.109 local terms energy: -317.850305 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -74.388 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -993.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.501433 (E_RNA) where: Base-Base interactions energy: -683.581 where: short stacking energy: -272.321 Base-Backbone interact. energy: -1.056 local terms energy: -310.864120 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -69.483 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1396.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.305004 (E_RNA) where: Base-Base interactions energy: -1003.344 where: short stacking energy: -405.103 Base-Backbone interact. energy: -1.350 local terms energy: -392.611011 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -72.715 flat angles C4'-P-C4' energy: -92.599 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -108.832 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1380.520429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.520429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.468972 (E_RNA) where: Base-Base interactions energy: -976.957 where: short stacking energy: -406.618 Base-Backbone interact. energy: -2.404 local terms energy: -402.107894 where: bonds (distance) C4'-P energy: -68.328 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -85.565 flat angles P-C4'-P energy: -56.994 tors. eta vs tors. theta energy: -119.826 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: 302 Temperature: 1.000000 Total energy: -1356.173765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.173765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.717656 (E_RNA) where: Base-Base interactions energy: -970.310 where: short stacking energy: -395.904 Base-Backbone interact. energy: -2.898 local terms energy: -384.509132 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -88.002 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -112.672 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1253.695137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.695137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.334241 (E_RNA) where: Base-Base interactions energy: -890.021 where: short stacking energy: -366.941 Base-Backbone interact. energy: -0.399 local terms energy: -364.914121 where: bonds (distance) C4'-P energy: -64.516 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -81.004 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -96.430 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1212.608399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.608399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.954080 (E_RNA) where: Base-Base interactions energy: -856.079 where: short stacking energy: -335.467 Base-Backbone interact. energy: -3.050 local terms energy: -355.825237 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -76.242 flat angles P-C4'-P energy: -55.325 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1134.685261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.685261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.795323 (E_RNA) where: Base-Base interactions energy: -812.954 where: short stacking energy: -329.474 Base-Backbone interact. energy: 1.607 local terms energy: -325.448925 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -80.009 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1061.751183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.751183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.448338 (E_RNA) where: Base-Base interactions energy: -764.033 where: short stacking energy: -306.856 Base-Backbone interact. energy: -1.124 local terms energy: -299.290845 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1009.197530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.197530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.092521 (E_RNA) where: Base-Base interactions energy: -717.080 where: short stacking energy: -286.142 Base-Backbone interact. energy: -1.292 local terms energy: -292.720582 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -64.714 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -990.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.829105 (E_RNA) where: Base-Base interactions energy: -696.335 where: short stacking energy: -276.022 Base-Backbone interact. energy: 0.936 local terms energy: -300.430017 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. 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: -964.677706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.677706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.199539 (E_RNA) where: Base-Base interactions energy: -656.987 where: short stacking energy: -274.780 Base-Backbone interact. energy: -1.147 local terms energy: -309.065217 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -68.965 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1417.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.657885 (E_RNA) where: Base-Base interactions energy: -1016.843 where: short stacking energy: -397.820 Base-Backbone interact. energy: -0.170 local terms energy: -401.645406 where: bonds (distance) C4'-P energy: -82.074 bonds (distance) P-C4' energy: -77.187 flat angles C4'-P-C4' energy: -86.895 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -102.537 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1374.544720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.544720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.056174 (E_RNA) where: Base-Base interactions energy: -972.891 where: short stacking energy: -412.864 Base-Backbone interact. energy: -1.752 local terms energy: -401.413090 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -110.720 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1323.880609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.880609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.268095 (E_RNA) where: Base-Base interactions energy: -933.742 where: short stacking energy: -391.395 Base-Backbone interact. energy: -0.042 local terms energy: -391.484198 where: bonds (distance) C4'-P energy: -69.541 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -90.292 flat angles P-C4'-P energy: -51.898 tors. eta vs tors. theta energy: -118.277 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1256.794141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.836043 (E_RNA) where: Base-Base interactions energy: -896.902 where: short stacking energy: -369.866 Base-Backbone interact. energy: -2.110 local terms energy: -358.824016 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -106.356 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1249.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.073777 (E_RNA) where: Base-Base interactions energy: -900.600 where: short stacking energy: -369.667 Base-Backbone interact. energy: 0.229 local terms energy: -350.703120 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -78.412 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -98.628 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1163.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.735868 (E_RNA) where: Base-Base interactions energy: -835.199 where: short stacking energy: -337.139 Base-Backbone interact. energy: -1.224 local terms energy: -329.312599 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -79.006 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1089.967465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.967465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.314401 (E_RNA) where: Base-Base interactions energy: -775.109 where: short stacking energy: -302.094 Base-Backbone interact. energy: 1.001 local terms energy: -319.206986 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -62.774 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -87.601 Dist. restrs. and SS energy: 3.347 (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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1043.479093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.479093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.866509 (E_RNA) where: Base-Base interactions energy: -731.326 where: short stacking energy: -290.033 Base-Backbone interact. energy: -2.093 local terms energy: -311.447563 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -71.515 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -997.234232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.234232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.689897 (E_RNA) where: Base-Base interactions energy: -698.309 where: short stacking energy: -291.464 Base-Backbone interact. energy: 0.838 local terms energy: -301.219024 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -65.546 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -940.377647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.377647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.058994 (E_RNA) where: Base-Base interactions energy: -657.481 where: short stacking energy: -258.511 Base-Backbone interact. energy: -1.115 local terms energy: -285.463289 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -66.575 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1404.534983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.534983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.735752 (E_RNA) where: Base-Base interactions energy: -1002.305 where: short stacking energy: -398.304 Base-Backbone interact. energy: -0.926 local terms energy: -402.504612 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -84.951 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -110.518 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1357.311576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.311576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.981494 (E_RNA) where: Base-Base interactions energy: -960.167 where: short stacking energy: -390.362 Base-Backbone interact. energy: -2.026 local terms energy: -396.789145 where: bonds (distance) C4'-P energy: -76.143 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -81.604 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -109.412 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1336.001901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.001901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.644846 (E_RNA) where: Base-Base interactions energy: -943.548 where: short stacking energy: -397.011 Base-Backbone interact. energy: -2.107 local terms energy: -391.990008 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -86.417 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -108.519 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1241.102177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.102177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.086861 (E_RNA) where: Base-Base interactions energy: -877.359 where: short stacking energy: -363.436 Base-Backbone interact. energy: -0.985 local terms energy: -364.743238 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1218.586197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.586197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.299575 (E_RNA) where: Base-Base interactions energy: -864.515 where: short stacking energy: -335.164 Base-Backbone interact. energy: -0.067 local terms energy: -355.718127 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -102.114 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1149.770132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.770132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.555215 (E_RNA) where: Base-Base interactions energy: -805.930 where: short stacking energy: -324.743 Base-Backbone interact. energy: -1.855 local terms energy: -344.770396 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: 2.785 (S_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: 304 Temperature: 1.200000 Total energy: -1097.877790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.877790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.732979 (E_RNA) where: Base-Base interactions energy: -771.770 where: short stacking energy: -313.301 Base-Backbone interact. energy: -2.595 local terms energy: -325.368301 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1048.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.246073 (E_RNA) where: Base-Base interactions energy: -758.843 where: short stacking energy: -305.688 Base-Backbone interact. energy: 3.583 local terms energy: -294.986617 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -77.283 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1009.647711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.647711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.622801 (E_RNA) where: Base-Base interactions energy: -698.112 where: short stacking energy: -307.723 Base-Backbone interact. energy: -0.407 local terms energy: -313.104104 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -978.126266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.126266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.311441 (E_RNA) where: Base-Base interactions energy: -708.092 where: short stacking energy: -279.181 Base-Backbone interact. energy: -0.835 local terms energy: -272.384094 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -67.426 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1399.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.314262 (E_RNA) where: Base-Base interactions energy: -1011.364 where: short stacking energy: -416.259 Base-Backbone interact. energy: -0.212 local terms energy: -388.738361 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -76.869 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -109.344 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1346.396827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.396827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.876463 (E_RNA) where: Base-Base interactions energy: -970.115 where: short stacking energy: -394.520 Base-Backbone interact. energy: -3.148 local terms energy: -374.613326 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -71.658 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -115.183 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1320.200382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.200382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.890057 (E_RNA) where: Base-Base interactions energy: -930.340 where: short stacking energy: -389.534 Base-Backbone interact. energy: -2.977 local terms energy: -388.572602 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -71.859 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -55.172 tors. eta vs tors. theta energy: -115.818 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1286.521034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.521034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.449936 (E_RNA) where: Base-Base interactions energy: -905.276 where: short stacking energy: -372.248 Base-Backbone interact. energy: 0.516 local terms energy: -382.690017 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -66.230 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -103.493 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1218.768770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.768770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.095148 (E_RNA) where: Base-Base interactions energy: -886.852 where: short stacking energy: -357.517 Base-Backbone interact. energy: -1.108 local terms energy: -332.134997 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -83.493 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -92.607 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1163.148470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.148470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.657639 (E_RNA) where: Base-Base interactions energy: -831.664 where: short stacking energy: -347.561 Base-Backbone interact. energy: -1.860 local terms energy: -332.133668 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1145.251758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.251758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.631067 (E_RNA) where: Base-Base interactions energy: -821.187 where: short stacking energy: -327.689 Base-Backbone interact. energy: 1.557 local terms energy: -329.001801 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -85.262 Dist. restrs. and SS energy: 3.379 (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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1050.542373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.542373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.087471 (E_RNA) where: Base-Base interactions energy: -748.246 where: short stacking energy: -296.519 Base-Backbone interact. energy: -0.453 local terms energy: -307.388454 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1009.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.790791 (E_RNA) where: Base-Base interactions energy: -719.917 where: short stacking energy: -279.443 Base-Backbone interact. energy: -0.400 local terms energy: -291.473966 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -913.560945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.560945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.921882 (E_RNA) where: Base-Base interactions energy: -648.440 where: short stacking energy: -247.226 Base-Backbone interact. energy: 2.431 local terms energy: -269.912820 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -55.165 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1392.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.801525 (E_RNA) where: Base-Base interactions energy: -995.666 where: short stacking energy: -401.934 Base-Backbone interact. energy: -3.498 local terms energy: -394.638052 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -87.356 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -108.676 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1344.268382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.268382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.842175 (E_RNA) where: Base-Base interactions energy: -932.077 where: short stacking energy: -384.240 Base-Backbone interact. energy: -2.130 local terms energy: -412.635371 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -83.028 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -60.426 tors. eta vs tors. theta energy: -110.672 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1341.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.499328 (E_RNA) where: Base-Base interactions energy: -958.294 where: short stacking energy: -409.673 Base-Backbone interact. energy: 0.398 local terms energy: -384.603426 where: bonds (distance) C4'-P energy: -70.255 bonds (distance) P-C4' energy: -70.865 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -117.418 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1262.148078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.148078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.966870 (E_RNA) where: Base-Base interactions energy: -887.323 where: short stacking energy: -357.902 Base-Backbone interact. energy: -2.079 local terms energy: -374.565090 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -81.641 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -99.435 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1189.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.820000 (E_RNA) where: Base-Base interactions energy: -841.374 where: short stacking energy: -350.178 Base-Backbone interact. energy: -1.570 local terms energy: -347.876246 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -91.056 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1165.722603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.722603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.976004 (E_RNA) where: Base-Base interactions energy: -832.291 where: short stacking energy: -336.531 Base-Backbone interact. energy: -1.012 local terms energy: -333.672226 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -93.555 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1083.269089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.269089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.359445 (E_RNA) where: Base-Base interactions energy: -780.443 where: short stacking energy: -308.463 Base-Backbone interact. energy: -0.154 local terms energy: -303.762402 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1038.388825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.388825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.961141 (E_RNA) where: Base-Base interactions energy: -731.649 where: short stacking energy: -298.648 Base-Backbone interact. energy: -0.749 local terms energy: -307.563239 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -67.721 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1003.372362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.372362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.281527 (E_RNA) where: Base-Base interactions energy: -710.368 where: short stacking energy: -290.187 Base-Backbone interact. energy: 5.565 local terms energy: -300.477769 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -73.265 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -77.398 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -886.432311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.432311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.905357 (E_RNA) where: Base-Base interactions energy: -641.778 where: short stacking energy: -256.927 Base-Backbone interact. energy: -0.034 local terms energy: -251.093112 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -48.000 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1385.118413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.118413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.114102 (E_RNA) where: Base-Base interactions energy: -999.941 where: short stacking energy: -401.139 Base-Backbone interact. energy: -0.260 local terms energy: -385.913360 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -82.546 flat angles C4'-P-C4' energy: -82.627 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -99.790 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1371.815425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.815425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.071326 (E_RNA) where: Base-Base interactions energy: -965.050 where: short stacking energy: -404.156 Base-Backbone interact. energy: 0.663 local terms energy: -408.684679 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -81.216 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -62.412 tors. eta vs tors. theta energy: -118.683 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: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1305.532136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.532136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.844920 (E_RNA) where: Base-Base interactions energy: -921.073 where: short stacking energy: -382.704 Base-Backbone interact. energy: 0.887 local terms energy: -386.658461 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -67.991 flat angles C4'-P-C4' energy: -83.513 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1246.058565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.058565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.499563 (E_RNA) where: Base-Base interactions energy: -891.240 where: short stacking energy: -369.305 Base-Backbone interact. energy: -1.273 local terms energy: -354.986656 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -70.960 flat angles C4'-P-C4' energy: -82.117 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1178.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.168916 (E_RNA) where: Base-Base interactions energy: -840.669 where: short stacking energy: -351.844 Base-Backbone interact. energy: -1.418 local terms energy: -339.082374 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -62.996 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -97.692 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1207.768158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.194236 (E_RNA) where: Base-Base interactions energy: -854.406 where: short stacking energy: -333.783 Base-Backbone interact. energy: -0.251 local terms energy: -354.537166 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -86.963 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1115.830704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.830704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.275087 (E_RNA) where: Base-Base interactions energy: -800.941 where: short stacking energy: -319.812 Base-Backbone interact. energy: -0.310 local terms energy: -316.023942 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -55.542 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -69.980 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1061.492407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.492407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.070400 (E_RNA) where: Base-Base interactions energy: -762.849 where: short stacking energy: -323.836 Base-Backbone interact. energy: -0.780 local terms energy: -299.442071 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -997.879022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.879022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.857507 (E_RNA) where: Base-Base interactions energy: -699.527 where: short stacking energy: -282.626 Base-Backbone interact. energy: -1.221 local terms energy: -301.110310 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -74.342 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -59.932 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -918.587242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.587242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.903972 (E_RNA) where: Base-Base interactions energy: -645.733 where: short stacking energy: -245.964 Base-Backbone interact. energy: 1.154 local terms energy: -277.325178 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -52.602 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1412.265338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.265338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.516079 (E_RNA) where: Base-Base interactions energy: -988.926 where: short stacking energy: -414.068 Base-Backbone interact. energy: 2.534 local terms energy: -427.123805 where: bonds (distance) C4'-P energy: -80.041 bonds (distance) P-C4' energy: -80.274 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -59.193 tors. eta vs tors. theta energy: -115.444 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1374.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.833170 (E_RNA) where: Base-Base interactions energy: -992.112 where: short stacking energy: -394.945 Base-Backbone interact. energy: 0.887 local terms energy: -384.608858 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -80.375 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -54.091 tors. eta vs tors. theta energy: -104.468 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1323.541404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.541404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.543864 (E_RNA) where: Base-Base interactions energy: -918.807 where: short stacking energy: -386.601 Base-Backbone interact. energy: -2.572 local terms energy: -404.164929 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -62.775 tors. eta vs tors. theta energy: -116.073 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1225.467822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.467822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.701738 (E_RNA) where: Base-Base interactions energy: -890.953 where: short stacking energy: -372.951 Base-Backbone interact. energy: -0.569 local terms energy: -336.179582 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -70.318 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -86.970 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1186.584100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.584100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.019985 (E_RNA) where: Base-Base interactions energy: -833.379 where: short stacking energy: -339.084 Base-Backbone interact. energy: -2.524 local terms energy: -353.117560 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -94.171 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1160.433949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.433949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.308312 (E_RNA) where: Base-Base interactions energy: -829.002 where: short stacking energy: -329.946 Base-Backbone interact. energy: -2.199 local terms energy: -331.106914 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -73.841 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -86.528 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1045.208198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.208198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.422084 (E_RNA) where: Base-Base interactions energy: -746.999 where: short stacking energy: -303.582 Base-Backbone interact. energy: 2.210 local terms energy: -301.633299 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -75.630 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -77.242 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1055.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.469105 (E_RNA) where: Base-Base interactions energy: -748.582 where: short stacking energy: -282.949 Base-Backbone interact. energy: -0.928 local terms energy: -306.959706 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -65.142 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -74.266 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -987.090650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.090650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.606571 (E_RNA) where: Base-Base interactions energy: -721.392 where: short stacking energy: -275.186 Base-Backbone interact. energy: 2.089 local terms energy: -273.303994 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 5.516 (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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -907.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.194068 (E_RNA) where: Base-Base interactions energy: -624.271 where: short stacking energy: -248.354 Base-Backbone interact. energy: -2.353 local terms energy: -293.569629 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -71.106 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 12.608 (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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1407.315399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.315399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.910024 (E_RNA) where: Base-Base interactions energy: -1000.864 where: short stacking energy: -422.085 Base-Backbone interact. energy: -2.711 local terms energy: -405.335206 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -70.142 flat angles C4'-P-C4' energy: -86.100 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -119.899 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1368.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.420115 (E_RNA) where: Base-Base interactions energy: -961.934 where: short stacking energy: -393.213 Base-Backbone interact. energy: -0.715 local terms energy: -406.770671 where: bonds (distance) C4'-P energy: -73.918 bonds (distance) P-C4' energy: -87.229 flat angles C4'-P-C4' energy: -85.649 flat angles P-C4'-P energy: -62.246 tors. eta vs tors. theta energy: -97.730 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1343.732808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.732808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.294555 (E_RNA) where: Base-Base interactions energy: -962.610 where: short stacking energy: -393.772 Base-Backbone interact. energy: -1.878 local terms energy: -380.806593 where: bonds (distance) C4'-P energy: -70.318 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -111.587 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1237.268395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.268395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.830478 (E_RNA) where: Base-Base interactions energy: -867.065 where: short stacking energy: -347.884 Base-Backbone interact. energy: -2.025 local terms energy: -369.741418 where: bonds (distance) C4'-P energy: -61.054 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -44.936 tors. eta vs tors. theta energy: -100.116 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1190.505724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.505724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.670494 (E_RNA) where: Base-Base interactions energy: -823.942 where: short stacking energy: -322.692 Base-Backbone interact. energy: 0.024 local terms energy: -368.752585 where: bonds (distance) C4'-P energy: -72.462 bonds (distance) P-C4' energy: -76.318 flat angles C4'-P-C4' energy: -68.252 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -95.136 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1166.584564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.584564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.095052 (E_RNA) where: Base-Base interactions energy: -834.906 where: short stacking energy: -334.055 Base-Backbone interact. energy: -2.522 local terms energy: -330.667203 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -77.448 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -78.158 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1071.502291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.502291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.109304 (E_RNA) where: Base-Base interactions energy: -753.655 where: short stacking energy: -308.057 Base-Backbone interact. energy: 1.206 local terms energy: -323.659746 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1005.448909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.448909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.000365 (E_RNA) where: Base-Base interactions energy: -705.204 where: short stacking energy: -279.373 Base-Backbone interact. energy: 2.503 local terms energy: -305.300146 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1031.556620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.556620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.781687 (E_RNA) where: Base-Base interactions energy: -738.376 where: short stacking energy: -284.781 Base-Backbone interact. energy: 3.108 local terms energy: -299.513578 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -55.462 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -945.662315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.662315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.753807 (E_RNA) where: Base-Base interactions energy: -682.023 where: short stacking energy: -264.623 Base-Backbone interact. energy: -1.468 local terms energy: -265.263047 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -58.804 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 3.091 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1394.506039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.506039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.668339 (E_RNA) where: Base-Base interactions energy: -986.411 where: short stacking energy: -421.948 Base-Backbone interact. energy: -1.370 local terms energy: -407.886643 where: bonds (distance) C4'-P energy: -74.136 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -120.470 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1364.225863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.225863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.534503 (E_RNA) where: Base-Base interactions energy: -981.676 where: short stacking energy: -409.815 Base-Backbone interact. energy: -1.796 local terms energy: -382.062581 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -74.513 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -105.631 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1322.280374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.280374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.364918 (E_RNA) where: Base-Base interactions energy: -924.157 where: short stacking energy: -381.808 Base-Backbone interact. energy: -1.571 local terms energy: -397.636813 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -77.909 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -114.485 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1273.465022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.465022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.672186 (E_RNA) where: Base-Base interactions energy: -907.220 where: short stacking energy: -379.110 Base-Backbone interact. energy: 3.772 local terms energy: -371.224187 where: bonds (distance) C4'-P energy: -67.673 bonds (distance) P-C4' energy: -75.793 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -106.189 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1197.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.986568 (E_RNA) where: Base-Base interactions energy: -846.079 where: short stacking energy: -352.377 Base-Backbone interact. energy: 0.806 local terms energy: -353.713037 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -88.202 flat angles P-C4'-P energy: -54.551 tors. eta vs tors. theta energy: -89.966 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1137.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.449592 (E_RNA) where: Base-Base interactions energy: -809.661 where: short stacking energy: -334.884 Base-Backbone interact. energy: 0.824 local terms energy: -331.611882 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -69.345 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -72.145 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1026.864469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.864469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.104632 (E_RNA) where: Base-Base interactions energy: -732.400 where: short stacking energy: -291.426 Base-Backbone interact. energy: 1.106 local terms energy: -298.810137 where: bonds (distance) C4'-P energy: -66.244 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1059.461840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.461840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.219717 (E_RNA) where: Base-Base interactions energy: -743.706 where: short stacking energy: -316.657 Base-Backbone interact. energy: -3.353 local terms energy: -314.159852 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 1.758 (S_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: 310 Temperature: 1.300000 Total energy: -1056.799898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.358545 (E_RNA) where: Base-Base interactions energy: -731.702 where: short stacking energy: -285.038 Base-Backbone interact. energy: -1.705 local terms energy: -325.951301 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -46.841 tors. eta vs tors. theta energy: -80.383 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -939.303541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.303541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.936760 (E_RNA) where: Base-Base interactions energy: -682.720 where: short stacking energy: -260.769 Base-Backbone interact. energy: -0.816 local terms energy: -258.400853 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -70.977 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1380.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.173439 (E_RNA) where: Base-Base interactions energy: -965.847 where: short stacking energy: -409.363 Base-Backbone interact. energy: -2.473 local terms energy: -413.853401 where: bonds (distance) C4'-P energy: -74.267 bonds (distance) P-C4' energy: -75.922 flat angles C4'-P-C4' energy: -84.123 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -120.703 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1362.470505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.470505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.451995 (E_RNA) where: Base-Base interactions energy: -973.079 where: short stacking energy: -404.812 Base-Backbone interact. energy: -0.907 local terms energy: -390.466643 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -62.329 tors. eta vs tors. theta energy: -113.416 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1343.065027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.065027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.016991 (E_RNA) where: Base-Base interactions energy: -953.687 where: short stacking energy: -379.324 Base-Backbone interact. energy: -0.677 local terms energy: -389.653730 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -79.216 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -62.957 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1270.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.269749 (E_RNA) where: Base-Base interactions energy: -898.307 where: short stacking energy: -377.604 Base-Backbone interact. energy: -0.653 local terms energy: -373.309191 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -54.876 tors. eta vs tors. theta energy: -114.539 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1175.351969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.351969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.984371 (E_RNA) where: Base-Base interactions energy: -824.858 where: short stacking energy: -337.654 Base-Backbone interact. energy: 0.139 local terms energy: -352.266162 where: bonds (distance) C4'-P energy: -65.173 bonds (distance) P-C4' energy: -77.561 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -87.209 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1160.458191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.458191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.960088 (E_RNA) where: Base-Base interactions energy: -841.473 where: short stacking energy: -350.430 Base-Backbone interact. energy: -2.579 local terms energy: -317.908112 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -90.663 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1056.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.346447 (E_RNA) where: Base-Base interactions energy: -739.815 where: short stacking energy: -288.038 Base-Backbone interact. energy: 0.237 local terms energy: -319.768208 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -67.805 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1062.148970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.148970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.985556 (E_RNA) where: Base-Base interactions energy: -761.638 where: short stacking energy: -296.496 Base-Backbone interact. energy: -2.311 local terms energy: -300.037104 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1047.578455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.578455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.410328 (E_RNA) where: Base-Base interactions energy: -754.724 where: short stacking energy: -314.971 Base-Backbone interact. energy: -0.728 local terms energy: -293.958821 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -68.338 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -79.499 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -985.275417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.275417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.875658 (E_RNA) where: Base-Base interactions energy: -685.286 where: short stacking energy: -274.152 Base-Backbone interact. energy: -0.822 local terms energy: -304.767576 where: bonds (distance) C4'-P energy: -63.734 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1385.201923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.201923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.282198 (E_RNA) where: Base-Base interactions energy: -965.687 where: short stacking energy: -409.275 Base-Backbone interact. energy: -2.682 local terms energy: -417.913227 where: bonds (distance) C4'-P energy: -73.808 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -95.635 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1344.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.365411 (E_RNA) where: Base-Base interactions energy: -946.895 where: short stacking energy: -393.646 Base-Backbone interact. energy: -0.993 local terms energy: -397.477111 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -84.875 flat angles P-C4'-P energy: -56.466 tors. eta vs tors. theta energy: -116.173 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1338.892341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.892341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.815517 (E_RNA) where: Base-Base interactions energy: -980.068 where: short stacking energy: -393.168 Base-Backbone interact. energy: -2.964 local terms energy: -356.782954 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -104.605 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1261.196407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.196407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.211791 (E_RNA) where: Base-Base interactions energy: -889.711 where: short stacking energy: -361.370 Base-Backbone interact. energy: -0.695 local terms energy: -372.805584 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -79.174 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -109.090 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1170.097744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.097744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.916910 (E_RNA) where: Base-Base interactions energy: -819.215 where: short stacking energy: -333.045 Base-Backbone interact. energy: 2.876 local terms energy: -355.577978 where: bonds (distance) C4'-P energy: -63.553 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1167.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.462659 (E_RNA) where: Base-Base interactions energy: -833.947 where: short stacking energy: -373.202 Base-Backbone interact. energy: 0.434 local terms energy: -335.948969 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -97.233 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1084.232586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.232586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.949312 (E_RNA) where: Base-Base interactions energy: -755.848 where: short stacking energy: -322.599 Base-Backbone interact. energy: -1.655 local terms energy: -329.446910 where: bonds (distance) C4'-P energy: -70.143 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -74.409 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1004.813523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.813523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.826371 (E_RNA) where: Base-Base interactions energy: -728.732 where: short stacking energy: -312.845 Base-Backbone interact. energy: 1.184 local terms energy: -279.278741 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -81.901 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1042.484954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.484954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.374951 (E_RNA) where: Base-Base interactions energy: -754.980 where: short stacking energy: -302.943 Base-Backbone interact. energy: -0.978 local terms energy: -287.417040 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -978.806861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.806861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.166766 (E_RNA) where: Base-Base interactions energy: -707.343 where: short stacking energy: -280.001 Base-Backbone interact. energy: -1.681 local terms energy: -272.142624 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -67.053 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1379.892290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.892290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.177134 (E_RNA) where: Base-Base interactions energy: -978.358 where: short stacking energy: -435.278 Base-Backbone interact. energy: -0.834 local terms energy: -401.985735 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -77.159 flat angles C4'-P-C4' energy: -79.210 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -118.759 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1350.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.640475 (E_RNA) where: Base-Base interactions energy: -937.256 where: short stacking energy: -396.891 Base-Backbone interact. energy: -3.230 local terms energy: -412.154283 where: bonds (distance) C4'-P energy: -81.548 bonds (distance) P-C4' energy: -80.873 flat angles C4'-P-C4' energy: -85.918 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -114.440 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1319.849626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.849626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.604373 (E_RNA) where: Base-Base interactions energy: -940.994 where: short stacking energy: -384.470 Base-Backbone interact. energy: -3.064 local terms energy: -377.546587 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -104.845 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1247.067835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.067835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.229800 (E_RNA) where: Base-Base interactions energy: -877.171 where: short stacking energy: -370.122 Base-Backbone interact. energy: -0.956 local terms energy: -371.102516 where: bonds (distance) C4'-P energy: -72.444 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -54.674 tors. eta vs tors. theta energy: -99.297 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1179.370457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.370457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.361874 (E_RNA) where: Base-Base interactions energy: -832.049 where: short stacking energy: -350.457 Base-Backbone interact. energy: -1.323 local terms energy: -347.989648 where: bonds (distance) C4'-P energy: -77.314 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -89.806 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1184.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.708657 (E_RNA) where: Base-Base interactions energy: -853.192 where: short stacking energy: -346.003 Base-Backbone interact. energy: -1.553 local terms energy: -330.963515 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -81.081 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -88.447 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1088.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.229199 (E_RNA) where: Base-Base interactions energy: -801.326 where: short stacking energy: -329.306 Base-Backbone interact. energy: -0.970 local terms energy: -287.932380 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -69.619 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1032.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.931412 (E_RNA) where: Base-Base interactions energy: -728.203 where: short stacking energy: -296.624 Base-Backbone interact. energy: -0.721 local terms energy: -306.007062 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -63.048 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -996.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.827287 (E_RNA) where: Base-Base interactions energy: -710.571 where: short stacking energy: -298.472 Base-Backbone interact. energy: -0.799 local terms energy: -287.457708 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -971.974648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.974648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.291744 (E_RNA) where: Base-Base interactions energy: -671.130 where: short stacking energy: -273.470 Base-Backbone interact. energy: 0.046 local terms energy: -303.208191 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -64.605 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1387.502319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.502319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.084364 (E_RNA) where: Base-Base interactions energy: -984.017 where: short stacking energy: -411.645 Base-Backbone interact. energy: -3.321 local terms energy: -401.746941 where: bonds (distance) C4'-P energy: -72.992 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -88.853 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -120.943 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1336.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.069055 (E_RNA) where: Base-Base interactions energy: -937.478 where: short stacking energy: -400.999 Base-Backbone interact. energy: -2.751 local terms energy: -398.839773 where: bonds (distance) C4'-P energy: -60.485 bonds (distance) P-C4' energy: -81.343 flat angles C4'-P-C4' energy: -82.911 flat angles P-C4'-P energy: -60.457 tors. eta vs tors. theta energy: -113.644 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1335.008472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.008472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.959979 (E_RNA) where: Base-Base interactions energy: -946.682 where: short stacking energy: -399.371 Base-Backbone interact. energy: -1.902 local terms energy: -387.376296 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -110.294 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1243.213790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.213790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.664472 (E_RNA) where: Base-Base interactions energy: -880.497 where: short stacking energy: -359.949 Base-Backbone interact. energy: -3.914 local terms energy: -360.253986 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -50.846 tors. eta vs tors. theta energy: -101.130 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1217.332827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.332827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.350144 (E_RNA) where: Base-Base interactions energy: -861.645 where: short stacking energy: -351.238 Base-Backbone interact. energy: -2.165 local terms energy: -354.539638 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -51.903 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1151.442761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.442761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.670816 (E_RNA) where: Base-Base interactions energy: -816.407 where: short stacking energy: -327.319 Base-Backbone interact. energy: 3.647 local terms energy: -340.910494 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -90.929 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1102.317454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.317454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.512400 (E_RNA) where: Base-Base interactions energy: -787.233 where: short stacking energy: -337.372 Base-Backbone interact. energy: -1.348 local terms energy: -315.931130 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -78.648 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -988.352207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.487295 (E_RNA) where: Base-Base interactions energy: -693.184 where: short stacking energy: -282.567 Base-Backbone interact. energy: -1.881 local terms energy: -295.422630 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -50.629 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -983.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.521924 (E_RNA) where: Base-Base interactions energy: -669.132 where: short stacking energy: -271.201 Base-Backbone interact. energy: -0.596 local terms energy: -315.793374 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -74.960 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -65.788 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -948.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.944270 (E_RNA) where: Base-Base interactions energy: -690.419 where: short stacking energy: -262.218 Base-Backbone interact. energy: 2.417 local terms energy: -264.942464 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -58.564 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1382.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.028022 (E_RNA) where: Base-Base interactions energy: -965.328 where: short stacking energy: -398.818 Base-Backbone interact. energy: -3.715 local terms energy: -414.984883 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -62.213 tors. eta vs tors. theta energy: -116.484 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1336.775931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.775931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.886460 (E_RNA) where: Base-Base interactions energy: -935.427 where: short stacking energy: -394.065 Base-Backbone interact. energy: -2.116 local terms energy: -400.343175 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -117.221 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1339.321376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.321376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.131064 (E_RNA) where: Base-Base interactions energy: -941.502 where: short stacking energy: -387.021 Base-Backbone interact. energy: -1.766 local terms energy: -397.863785 where: bonds (distance) C4'-P energy: -73.519 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -84.461 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -104.118 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1267.226812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.226812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.310980 (E_RNA) where: Base-Base interactions energy: -907.052 where: short stacking energy: -384.415 Base-Backbone interact. energy: 0.304 local terms energy: -363.562573 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -77.026 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -112.475 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1220.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.339295 (E_RNA) where: Base-Base interactions energy: -877.454 where: short stacking energy: -367.485 Base-Backbone interact. energy: -1.929 local terms energy: -342.956374 where: bonds (distance) C4'-P energy: -68.171 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -70.639 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -97.952 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1163.938977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.938977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.229700 (E_RNA) where: Base-Base interactions energy: -814.180 where: short stacking energy: -338.963 Base-Backbone interact. energy: -1.529 local terms energy: -350.521326 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -100.440 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1157.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.569970 (E_RNA) where: Base-Base interactions energy: -820.105 where: short stacking energy: -346.990 Base-Backbone interact. energy: -0.314 local terms energy: -338.151486 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -90.240 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1035.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.229492 (E_RNA) where: Base-Base interactions energy: -741.436 where: short stacking energy: -305.016 Base-Backbone interact. energy: -0.837 local terms energy: -294.956439 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1013.970398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.970398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.529161 (E_RNA) where: Base-Base interactions energy: -708.612 where: short stacking energy: -286.633 Base-Backbone interact. energy: 0.384 local terms energy: -308.301559 where: bonds (distance) C4'-P energy: -65.857 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -72.281 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -974.671560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.671560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.840044 (E_RNA) where: Base-Base interactions energy: -680.418 where: short stacking energy: -270.411 Base-Backbone interact. energy: -1.024 local terms energy: -294.397925 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1370.645794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.645794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.099106 (E_RNA) where: Base-Base interactions energy: -950.250 where: short stacking energy: -398.400 Base-Backbone interact. energy: -3.342 local terms energy: -418.506879 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -76.438 flat angles C4'-P-C4' energy: -90.177 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -111.365 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1360.667860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.667860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.255260 (E_RNA) where: Base-Base interactions energy: -942.265 where: short stacking energy: -392.831 Base-Backbone interact. energy: 3.170 local terms energy: -423.160862 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -82.269 flat angles C4'-P-C4' energy: -87.730 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -119.403 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1321.766844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.766844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.903692 (E_RNA) where: Base-Base interactions energy: -943.921 where: short stacking energy: -390.627 Base-Backbone interact. energy: 0.658 local terms energy: -379.640996 where: bonds (distance) C4'-P energy: -69.582 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -83.552 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -112.394 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1267.574714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.574714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.534394 (E_RNA) where: Base-Base interactions energy: -905.275 where: short stacking energy: -387.718 Base-Backbone interact. energy: -1.297 local terms energy: -361.962701 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -69.369 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -108.571 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1261.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.568978 (E_RNA) where: Base-Base interactions energy: -904.101 where: short stacking energy: -381.509 Base-Backbone interact. energy: -2.438 local terms energy: -356.030314 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -108.967 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1162.653535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.653535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.115387 (E_RNA) where: Base-Base interactions energy: -836.087 where: short stacking energy: -359.023 Base-Backbone interact. energy: -1.411 local terms energy: -326.616999 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -75.279 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -88.166 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1145.873066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.873066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.575294 (E_RNA) where: Base-Base interactions energy: -832.298 where: short stacking energy: -349.817 Base-Backbone interact. energy: -1.637 local terms energy: -314.640281 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -73.130 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -85.966 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -977.927349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.927349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.222436 (E_RNA) where: Base-Base interactions energy: -711.597 where: short stacking energy: -308.837 Base-Backbone interact. energy: 5.644 local terms energy: -274.269575 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -954.243585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.243585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.417478 (E_RNA) where: Base-Base interactions energy: -658.908 where: short stacking energy: -265.656 Base-Backbone interact. energy: -0.628 local terms energy: -295.881367 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -68.759 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -58.287 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -960.371226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.371226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.392174 (E_RNA) where: Base-Base interactions energy: -671.579 where: short stacking energy: -253.316 Base-Backbone interact. energy: 6.376 local terms energy: -297.188497 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -73.890 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -59.007 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1382.043396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.043396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.469353 (E_RNA) where: Base-Base interactions energy: -968.652 where: short stacking energy: -399.882 Base-Backbone interact. energy: -1.499 local terms energy: -413.318311 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -74.700 flat angles C4'-P-C4' energy: -91.821 flat angles P-C4'-P energy: -55.389 tors. eta vs tors. theta energy: -112.463 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1358.782079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.782079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.895957 (E_RNA) where: Base-Base interactions energy: -951.867 where: short stacking energy: -406.050 Base-Backbone interact. energy: -2.937 local terms energy: -405.091298 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -74.902 flat angles C4'-P-C4' energy: -79.868 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -121.202 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1319.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.288650 (E_RNA) where: Base-Base interactions energy: -954.169 where: short stacking energy: -389.691 Base-Backbone interact. energy: -0.072 local terms energy: -368.047468 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -78.134 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1261.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.456985 (E_RNA) where: Base-Base interactions energy: -882.758 where: short stacking energy: -360.799 Base-Backbone interact. energy: -0.064 local terms energy: -380.634933 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -78.205 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -97.690 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1207.349074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.349074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.696436 (E_RNA) where: Base-Base interactions energy: -858.745 where: short stacking energy: -359.758 Base-Backbone interact. energy: -2.404 local terms energy: -348.547436 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -69.251 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -100.361 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1143.445585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.445585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.657921 (E_RNA) where: Base-Base interactions energy: -815.336 where: short stacking energy: -335.062 Base-Backbone interact. energy: 2.427 local terms energy: -333.748279 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -73.335 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -50.971 tors. eta vs tors. theta energy: -80.893 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1117.908405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.908405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.239082 (E_RNA) where: Base-Base interactions energy: -803.801 where: short stacking energy: -335.279 Base-Backbone interact. energy: -2.088 local terms energy: -314.350237 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -71.568 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -92.092 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1024.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.822095 (E_RNA) where: Base-Base interactions energy: -704.364 where: short stacking energy: -282.542 Base-Backbone interact. energy: -0.784 local terms energy: -321.674106 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1007.334284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.818163 (E_RNA) where: Base-Base interactions energy: -709.240 where: short stacking energy: -294.883 Base-Backbone interact. energy: 4.582 local terms energy: -305.160760 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: 2.484 (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: 317 Temperature: 1.350000 Total energy: -958.395292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.395292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.355147 (E_RNA) where: Base-Base interactions energy: -663.560 where: short stacking energy: -279.187 Base-Backbone interact. energy: 0.043 local terms energy: -298.838525 where: bonds (distance) C4'-P energy: -73.162 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -63.459 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1379.372004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.372004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.877825 (E_RNA) where: Base-Base interactions energy: -973.971 where: short stacking energy: -412.944 Base-Backbone interact. energy: -1.902 local terms energy: -405.005028 where: bonds (distance) C4'-P energy: -65.781 bonds (distance) P-C4' energy: -79.564 flat angles C4'-P-C4' energy: -86.132 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -114.603 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1363.299664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.299664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.013532 (E_RNA) where: Base-Base interactions energy: -953.479 where: short stacking energy: -413.353 Base-Backbone interact. energy: -0.030 local terms energy: -411.504543 where: bonds (distance) C4'-P energy: -71.832 bonds (distance) P-C4' energy: -84.629 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -119.160 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1306.603502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.603502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.437692 (E_RNA) where: Base-Base interactions energy: -935.847 where: short stacking energy: -367.454 Base-Backbone interact. energy: -0.556 local terms energy: -371.034592 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -72.227 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -98.999 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1263.187780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.187780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.967860 (E_RNA) where: Base-Base interactions energy: -895.357 where: short stacking energy: -382.736 Base-Backbone interact. energy: -2.600 local terms energy: -367.010887 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -79.897 flat angles P-C4'-P energy: -58.842 tors. eta vs tors. theta energy: -97.772 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1251.211824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.211824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.092632 (E_RNA) where: Base-Base interactions energy: -873.353 where: short stacking energy: -368.383 Base-Backbone interact. energy: -0.564 local terms energy: -379.176139 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -97.486 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1203.758928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.758928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.061499 (E_RNA) where: Base-Base interactions energy: -845.111 where: short stacking energy: -344.630 Base-Backbone interact. energy: -1.874 local terms energy: -359.076349 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -85.832 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -100.000 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1112.920223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.920223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.125947 (E_RNA) where: Base-Base interactions energy: -786.917 where: short stacking energy: -310.808 Base-Backbone interact. energy: -1.517 local terms energy: -326.691986 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1036.508698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.508698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.968129 (E_RNA) where: Base-Base interactions energy: -718.213 where: short stacking energy: -279.112 Base-Backbone interact. energy: -0.346 local terms energy: -321.409164 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -47.222 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -970.685822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.685822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.372196 (E_RNA) where: Base-Base interactions energy: -676.538 where: short stacking energy: -258.033 Base-Backbone interact. energy: -1.804 local terms energy: -295.030222 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -60.840 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -970.814885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.814885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.506614 (E_RNA) where: Base-Base interactions energy: -685.502 where: short stacking energy: -275.924 Base-Backbone interact. energy: 1.332 local terms energy: -293.336590 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -70.209 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1392.193877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.193877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.115985 (E_RNA) where: Base-Base interactions energy: -983.143 where: short stacking energy: -418.649 Base-Backbone interact. energy: -1.219 local terms energy: -409.753209 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -78.422 flat angles C4'-P-C4' energy: -86.212 flat angles P-C4'-P energy: -59.677 tors. eta vs tors. theta energy: -116.165 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1359.574204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.574204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.504866 (E_RNA) where: Base-Base interactions energy: -964.877 where: short stacking energy: -410.841 Base-Backbone interact. energy: -2.327 local terms energy: -394.300634 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -80.114 flat angles P-C4'-P energy: -61.094 tors. eta vs tors. theta energy: -120.703 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1344.609293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.609293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.528459 (E_RNA) where: Base-Base interactions energy: -963.083 where: short stacking energy: -376.544 Base-Backbone interact. energy: -2.851 local terms energy: -380.595059 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -96.915 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1251.699745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.699745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.985181 (E_RNA) where: Base-Base interactions energy: -864.621 where: short stacking energy: -381.564 Base-Backbone interact. energy: -2.732 local terms energy: -385.632080 where: bonds (distance) C4'-P energy: -70.284 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -106.031 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1216.636809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.636809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.874750 (E_RNA) where: Base-Base interactions energy: -864.686 where: short stacking energy: -366.872 Base-Backbone interact. energy: 0.561 local terms energy: -354.750384 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -105.026 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1148.694042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.694042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.102906 (E_RNA) where: Base-Base interactions energy: -820.291 where: short stacking energy: -340.821 Base-Backbone interact. energy: -1.876 local terms energy: -329.936690 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -91.707 Dist. restrs. and SS energy: 3.409 (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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1110.361718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.361718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.613712 (E_RNA) where: Base-Base interactions energy: -784.065 where: short stacking energy: -334.399 Base-Backbone interact. energy: -0.724 local terms energy: -326.824994 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -49.379 tors. eta vs tors. theta energy: -85.320 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1052.969845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.969845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.505001 (E_RNA) where: Base-Base interactions energy: -745.613 where: short stacking energy: -308.263 Base-Backbone interact. energy: 2.558 local terms energy: -311.450427 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -980.090878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.090878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.230386 (E_RNA) where: Base-Base interactions energy: -679.309 where: short stacking energy: -273.916 Base-Backbone interact. energy: 1.801 local terms energy: -303.722554 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -64.567 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -995.741270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.741270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.631060 (E_RNA) where: Base-Base interactions energy: -706.307 where: short stacking energy: -270.374 Base-Backbone interact. energy: 1.768 local terms energy: -294.091436 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -76.389 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -66.661 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1406.437024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.437024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.512207 (E_RNA) where: Base-Base interactions energy: -983.238 where: short stacking energy: -428.883 Base-Backbone interact. energy: -2.809 local terms energy: -422.465036 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -85.020 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -121.452 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1356.158384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.158384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.981702 (E_RNA) where: Base-Base interactions energy: -969.955 where: short stacking energy: -417.142 Base-Backbone interact. energy: -2.205 local terms energy: -385.821529 where: bonds (distance) C4'-P energy: -64.414 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -86.890 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -119.130 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1341.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.606290 (E_RNA) where: Base-Base interactions energy: -955.909 where: short stacking energy: -391.729 Base-Backbone interact. energy: -0.686 local terms energy: -387.011380 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -62.620 tors. eta vs tors. theta energy: -104.969 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1268.617938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.617938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.277423 (E_RNA) where: Base-Base interactions energy: -899.139 where: short stacking energy: -386.021 Base-Backbone interact. energy: -1.133 local terms energy: -369.004856 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -54.306 tors. eta vs tors. theta energy: -104.061 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1212.702081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.702081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.067663 (E_RNA) where: Base-Base interactions energy: -871.834 where: short stacking energy: -372.509 Base-Backbone interact. energy: -2.098 local terms energy: -340.136322 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -73.756 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -93.432 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1153.088866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.088866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.106593 (E_RNA) where: Base-Base interactions energy: -819.332 where: short stacking energy: -345.111 Base-Backbone interact. energy: 0.454 local terms energy: -336.229100 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -64.846 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -52.789 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1071.489078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.489078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.033975 (E_RNA) where: Base-Base interactions energy: -766.783 where: short stacking energy: -312.695 Base-Backbone interact. energy: 3.320 local terms energy: -309.571444 where: bonds (distance) C4'-P energy: -63.438 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -78.661 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1100.131386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.131386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.194729 (E_RNA) where: Base-Base interactions energy: -778.562 where: short stacking energy: -297.323 Base-Backbone interact. energy: -1.082 local terms energy: -321.550748 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1015.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.161368 (E_RNA) where: Base-Base interactions energy: -734.048 where: short stacking energy: -290.623 Base-Backbone interact. energy: 3.004 local terms energy: -289.117298 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -60.338 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -953.195860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.195860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.517977 (E_RNA) where: Base-Base interactions energy: -673.931 where: short stacking energy: -275.321 Base-Backbone interact. energy: -0.678 local terms energy: -281.908815 where: bonds (distance) C4'-P energy: -65.933 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 3.322 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1384.640800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.640800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.621746 (E_RNA) where: Base-Base interactions energy: -968.163 where: short stacking energy: -404.700 Base-Backbone interact. energy: -3.481 local terms energy: -413.978003 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -83.832 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -121.815 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1353.818922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.818922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.893488 (E_RNA) where: Base-Base interactions energy: -935.605 where: short stacking energy: -399.364 Base-Backbone interact. energy: -1.936 local terms energy: -418.352753 where: bonds (distance) C4'-P energy: -78.362 bonds (distance) P-C4' energy: -79.332 flat angles C4'-P-C4' energy: -85.108 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -115.254 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1306.698801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.698801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.239581 (E_RNA) where: Base-Base interactions energy: -938.477 where: short stacking energy: -375.507 Base-Backbone interact. energy: -1.606 local terms energy: -368.156464 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -98.436 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1254.821194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.821194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.651521 (E_RNA) where: Base-Base interactions energy: -893.002 where: short stacking energy: -366.516 Base-Backbone interact. energy: -1.536 local terms energy: -362.112949 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -103.673 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1251.012278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.012278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.966298 (E_RNA) where: Base-Base interactions energy: -892.152 where: short stacking energy: -370.081 Base-Backbone interact. energy: -2.215 local terms energy: -357.598560 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -51.597 tors. eta vs tors. theta energy: -88.844 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1166.550678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.550678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.884106 (E_RNA) where: Base-Base interactions energy: -801.579 where: short stacking energy: -338.619 Base-Backbone interact. energy: -0.188 local terms energy: -367.116957 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -70.456 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -100.274 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1089.917426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.917426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.322771 (E_RNA) where: Base-Base interactions energy: -751.159 where: short stacking energy: -318.520 Base-Backbone interact. energy: -2.200 local terms energy: -338.964134 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -78.993 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1121.609626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.124938 (E_RNA) where: Base-Base interactions energy: -775.827 where: short stacking energy: -333.605 Base-Backbone interact. energy: -1.129 local terms energy: -346.169770 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1004.707443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.707443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.827634 (E_RNA) where: Base-Base interactions energy: -714.724 where: short stacking energy: -291.902 Base-Backbone interact. energy: -1.505 local terms energy: -290.598276 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -67.944 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -961.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.277339 (E_RNA) where: Base-Base interactions energy: -685.252 where: short stacking energy: -264.829 Base-Backbone interact. energy: -0.434 local terms energy: -282.591457 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1395.698824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.698824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.767173 (E_RNA) where: Base-Base interactions energy: -986.681 where: short stacking energy: -429.144 Base-Backbone interact. energy: -3.763 local terms energy: -406.323405 where: bonds (distance) C4'-P energy: -73.352 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -125.514 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1356.614242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.614242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.520375 (E_RNA) where: Base-Base interactions energy: -958.320 where: short stacking energy: -408.669 Base-Backbone interact. energy: -4.133 local terms energy: -396.067062 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -115.521 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1327.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.498890 (E_RNA) where: Base-Base interactions energy: -942.967 where: short stacking energy: -393.772 Base-Backbone interact. energy: -3.302 local terms energy: -382.229797 where: bonds (distance) C4'-P energy: -73.243 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -100.292 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1249.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.650120 (E_RNA) where: Base-Base interactions energy: -874.094 where: short stacking energy: -371.021 Base-Backbone interact. energy: -2.060 local terms energy: -374.496086 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -74.448 flat angles C4'-P-C4' energy: -76.721 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -103.913 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1224.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.361698 (E_RNA) where: Base-Base interactions energy: -860.976 where: short stacking energy: -356.866 Base-Backbone interact. energy: 0.966 local terms energy: -366.351843 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -93.369 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1173.789781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.789781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.944179 (E_RNA) where: Base-Base interactions energy: -834.875 where: short stacking energy: -335.519 Base-Backbone interact. energy: -1.082 local terms energy: -338.986665 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1111.923795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.923795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.465856 (E_RNA) where: Base-Base interactions energy: -779.318 where: short stacking energy: -309.383 Base-Backbone interact. energy: 1.740 local terms energy: -335.887884 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -73.729 flat angles C4'-P-C4' energy: -74.357 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1069.059129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.059129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.503471 (E_RNA) where: Base-Base interactions energy: -753.447 where: short stacking energy: -298.223 Base-Backbone interact. energy: -3.464 local terms energy: -315.591734 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 3.444 (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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1023.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.075997 (E_RNA) where: Base-Base interactions energy: -728.995 where: short stacking energy: -290.827 Base-Backbone interact. energy: -2.083 local terms energy: -294.998014 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -77.513 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -66.821 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -974.665887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.665887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.369168 (E_RNA) where: Base-Base interactions energy: -669.949 where: short stacking energy: -283.977 Base-Backbone interact. energy: 0.331 local terms energy: -306.751151 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -80.500 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1400.723260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.723260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.349528 (E_RNA) where: Base-Base interactions energy: -985.896 where: short stacking energy: -422.907 Base-Backbone interact. energy: -1.533 local terms energy: -413.920395 where: bonds (distance) C4'-P energy: -73.060 bonds (distance) P-C4' energy: -72.578 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -62.925 tors. eta vs tors. theta energy: -119.915 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1354.565465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.565465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.904956 (E_RNA) where: Base-Base interactions energy: -972.638 where: short stacking energy: -395.349 Base-Backbone interact. energy: -0.648 local terms energy: -383.619305 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -105.293 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1326.438976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.438976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.011735 (E_RNA) where: Base-Base interactions energy: -938.990 where: short stacking energy: -388.428 Base-Backbone interact. energy: -1.035 local terms energy: -387.986232 where: bonds (distance) C4'-P energy: -83.860 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -54.586 tors. eta vs tors. theta energy: -107.966 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1275.811007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.811007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.350259 (E_RNA) where: Base-Base interactions energy: -890.519 where: short stacking energy: -377.277 Base-Backbone interact. energy: 2.087 local terms energy: -389.918559 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -90.064 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -109.236 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1210.487263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.804041 (E_RNA) where: Base-Base interactions energy: -868.349 where: short stacking energy: -359.457 Base-Backbone interact. energy: -1.403 local terms energy: -342.052075 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -78.059 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1150.492549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.492549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.374242 (E_RNA) where: Base-Base interactions energy: -831.459 where: short stacking energy: -344.598 Base-Backbone interact. energy: -1.740 local terms energy: -319.175150 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -88.294 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1127.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.491531 (E_RNA) where: Base-Base interactions energy: -800.577 where: short stacking energy: -319.933 Base-Backbone interact. energy: -1.846 local terms energy: -327.069064 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -74.740 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -83.333 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1064.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.343531 (E_RNA) where: Base-Base interactions energy: -759.435 where: short stacking energy: -313.053 Base-Backbone interact. energy: 1.019 local terms energy: -307.926996 where: bonds (distance) C4'-P energy: -69.748 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -79.326 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1003.385007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.385007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.601504 (E_RNA) where: Base-Base interactions energy: -702.105 where: short stacking energy: -286.165 Base-Backbone interact. energy: -0.897 local terms energy: -301.600008 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -69.290 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -981.861863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.861863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.354846 (E_RNA) where: Base-Base interactions energy: -698.025 where: short stacking energy: -273.662 Base-Backbone interact. energy: -1.459 local terms energy: -286.870476 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1405.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.689150 (E_RNA) where: Base-Base interactions energy: -972.231 where: short stacking energy: -418.922 Base-Backbone interact. energy: -2.063 local terms energy: -432.395588 where: bonds (distance) C4'-P energy: -79.129 bonds (distance) P-C4' energy: -86.003 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -54.613 tors. eta vs tors. theta energy: -118.577 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1359.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.776149 (E_RNA) where: Base-Base interactions energy: -973.596 where: short stacking energy: -387.309 Base-Backbone interact. energy: -4.369 local terms energy: -381.812103 where: bonds (distance) C4'-P energy: -71.309 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -58.396 tors. eta vs tors. theta energy: -99.116 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1334.226623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.226623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.556283 (E_RNA) where: Base-Base interactions energy: -952.534 where: short stacking energy: -397.952 Base-Backbone interact. energy: -1.167 local terms energy: -381.855107 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -110.950 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1255.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.706119 (E_RNA) where: Base-Base interactions energy: -892.184 where: short stacking energy: -383.691 Base-Backbone interact. energy: -1.942 local terms energy: -362.580301 where: bonds (distance) C4'-P energy: -67.923 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -106.981 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1212.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.387703 (E_RNA) where: Base-Base interactions energy: -854.294 where: short stacking energy: -358.127 Base-Backbone interact. energy: -2.806 local terms energy: -356.287818 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -74.848 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -96.369 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1186.600883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.600883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.233808 (E_RNA) where: Base-Base interactions energy: -848.515 where: short stacking energy: -330.786 Base-Backbone interact. energy: -1.053 local terms energy: -338.666355 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -59.289 tors. eta vs tors. theta energy: -90.582 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1123.964596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.964596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.155010 (E_RNA) where: Base-Base interactions energy: -783.568 where: short stacking energy: -338.172 Base-Backbone interact. energy: -0.599 local terms energy: -342.988059 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -96.566 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1051.026600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.026600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.716182 (E_RNA) where: Base-Base interactions energy: -749.605 where: short stacking energy: -286.976 Base-Backbone interact. energy: -2.506 local terms energy: -300.605317 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -70.931 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1010.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.472643 (E_RNA) where: Base-Base interactions energy: -698.662 where: short stacking energy: -285.382 Base-Backbone interact. energy: -1.524 local terms energy: -313.286009 where: bonds (distance) C4'-P energy: -72.071 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -968.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.523832 (E_RNA) where: Base-Base interactions energy: -694.433 where: short stacking energy: -275.694 Base-Backbone interact. energy: -1.683 local terms energy: -274.407970 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1380.566731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.566731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.472364 (E_RNA) where: Base-Base interactions energy: -973.888 where: short stacking energy: -424.613 Base-Backbone interact. energy: -1.528 local terms energy: -406.055591 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -70.484 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -124.412 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1354.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.309096 (E_RNA) where: Base-Base interactions energy: -984.418 where: short stacking energy: -389.440 Base-Backbone interact. energy: -2.396 local terms energy: -369.495913 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -58.040 tors. eta vs tors. theta energy: -100.561 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1327.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.258575 (E_RNA) where: Base-Base interactions energy: -939.015 where: short stacking energy: -389.357 Base-Backbone interact. energy: 4.151 local terms energy: -394.394404 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -83.452 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -118.707 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1275.079303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.079303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.421778 (E_RNA) where: Base-Base interactions energy: -901.282 where: short stacking energy: -382.284 Base-Backbone interact. energy: -3.007 local terms energy: -372.133382 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -76.934 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -104.287 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1210.793281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.793281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.937045 (E_RNA) where: Base-Base interactions energy: -870.447 where: short stacking energy: -353.863 Base-Backbone interact. energy: -0.646 local terms energy: -340.843824 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -66.160 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -99.592 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1140.873461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.873461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.959001 (E_RNA) where: Base-Base interactions energy: -802.350 where: short stacking energy: -334.606 Base-Backbone interact. energy: -0.648 local terms energy: -341.961698 where: bonds (distance) C4'-P energy: -69.964 bonds (distance) P-C4' energy: -67.121 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -86.133 Dist. restrs. and SS energy: 4.086 (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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1116.464531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.464531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.586607 (E_RNA) where: Base-Base interactions energy: -782.805 where: short stacking energy: -320.122 Base-Backbone interact. energy: -2.075 local terms energy: -334.705913 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: 3.122 (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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1092.761597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.761597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.799142 (E_RNA) where: Base-Base interactions energy: -798.183 where: short stacking energy: -317.911 Base-Backbone interact. energy: 4.088 local terms energy: -300.704556 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -64.356 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -67.569 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -938.263933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.263933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.133310 (E_RNA) where: Base-Base interactions energy: -657.731 where: short stacking energy: -276.244 Base-Backbone interact. energy: -1.410 local terms energy: -281.992281 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -62.426 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -957.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.028145 (E_RNA) where: Base-Base interactions energy: -658.859 where: short stacking energy: -268.788 Base-Backbone interact. energy: -1.421 local terms energy: -299.748133 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1390.738192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.738192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.960703 (E_RNA) where: Base-Base interactions energy: -1007.437 where: short stacking energy: -401.584 Base-Backbone interact. energy: -1.345 local terms energy: -383.179117 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -76.510 flat angles C4'-P-C4' energy: -85.082 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -100.625 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1349.704174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.704174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.226056 (E_RNA) where: Base-Base interactions energy: -951.698 where: short stacking energy: -407.417 Base-Backbone interact. energy: -0.377 local terms energy: -399.151078 where: bonds (distance) C4'-P energy: -81.284 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -116.083 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1306.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.196096 (E_RNA) where: Base-Base interactions energy: -914.048 where: short stacking energy: -393.315 Base-Backbone interact. energy: -0.373 local terms energy: -393.774583 where: bonds (distance) C4'-P energy: -80.475 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -111.068 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1251.364603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.364603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.858592 (E_RNA) where: Base-Base interactions energy: -900.164 where: short stacking energy: -368.967 Base-Backbone interact. energy: -1.420 local terms energy: -351.273787 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -70.567 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -101.432 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1231.077405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.077405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.422577 (E_RNA) where: Base-Base interactions energy: -877.948 where: short stacking energy: -364.251 Base-Backbone interact. energy: -1.133 local terms energy: -353.342297 where: bonds (distance) C4'-P energy: -69.851 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -73.235 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -106.985 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1135.876805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.876805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.728386 (E_RNA) where: Base-Base interactions energy: -821.177 where: short stacking energy: -359.402 Base-Backbone interact. energy: -0.033 local terms energy: -319.518693 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -77.571 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -89.178 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1102.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.402390 (E_RNA) where: Base-Base interactions energy: -768.048 where: short stacking energy: -307.168 Base-Backbone interact. energy: -2.249 local terms energy: -336.105426 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -78.646 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1067.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180534 (E_RNA) where: Base-Base interactions energy: -764.308 where: short stacking energy: -311.435 Base-Backbone interact. energy: 1.384 local terms energy: -306.256784 where: bonds (distance) C4'-P energy: -70.981 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -64.679 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: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -991.581220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.581220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.853957 (E_RNA) where: Base-Base interactions energy: -674.318 where: short stacking energy: -253.867 Base-Backbone interact. energy: -2.182 local terms energy: -317.354116 where: bonds (distance) C4'-P energy: -63.254 bonds (distance) P-C4' energy: -69.786 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -69.119 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -923.287649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.287649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.765002 (E_RNA) where: Base-Base interactions energy: -662.942 where: short stacking energy: -275.114 Base-Backbone interact. energy: 1.979 local terms energy: -265.801938 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -51.751 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1394.980621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.980621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.120278 (E_RNA) where: Base-Base interactions energy: -986.033 where: short stacking energy: -395.759 Base-Backbone interact. energy: -0.482 local terms energy: -409.605336 where: bonds (distance) C4'-P energy: -77.527 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -90.466 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -107.461 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1336.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.155963 (E_RNA) where: Base-Base interactions energy: -933.148 where: short stacking energy: -385.284 Base-Backbone interact. energy: -2.213 local terms energy: -402.795081 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -67.423 tors. eta vs tors. theta energy: -105.169 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1310.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.671597 (E_RNA) where: Base-Base interactions energy: -911.866 where: short stacking energy: -387.517 Base-Backbone interact. energy: -1.473 local terms energy: -399.332971 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -111.743 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1265.334626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.334626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.148399 (E_RNA) where: Base-Base interactions energy: -892.106 where: short stacking energy: -377.741 Base-Backbone interact. energy: -1.571 local terms energy: -373.471260 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -103.343 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1236.695247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.695247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.752743 (E_RNA) where: Base-Base interactions energy: -881.369 where: short stacking energy: -370.512 Base-Backbone interact. energy: -2.159 local terms energy: -355.224889 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -79.451 flat angles P-C4'-P energy: -50.616 tors. eta vs tors. theta energy: -96.109 Dist. restrs. and SS energy: 2.057 (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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1134.911661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.115620 (E_RNA) where: Base-Base interactions energy: -786.147 where: short stacking energy: -330.250 Base-Backbone interact. energy: -0.466 local terms energy: -350.502950 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -91.078 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1090.225102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.225102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.422950 (E_RNA) where: Base-Base interactions energy: -771.074 where: short stacking energy: -324.352 Base-Backbone interact. energy: -1.723 local terms energy: -320.625946 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -52.240 tors. eta vs tors. theta energy: -72.272 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1054.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.504331 (E_RNA) where: Base-Base interactions energy: -762.848 where: short stacking energy: -317.127 Base-Backbone interact. energy: -1.009 local terms energy: -291.647565 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -77.748 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -996.602469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.602469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.849721 (E_RNA) where: Base-Base interactions energy: -708.527 where: short stacking energy: -314.246 Base-Backbone interact. energy: -1.481 local terms energy: -287.841040 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -77.758 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -945.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.818457 (E_RNA) where: Base-Base interactions energy: -648.218 where: short stacking energy: -253.687 Base-Backbone interact. energy: -1.175 local terms energy: -297.425433 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -50.878 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1389.153333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.153333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.892716 (E_RNA) where: Base-Base interactions energy: -1007.918 where: short stacking energy: -415.340 Base-Backbone interact. energy: 1.884 local terms energy: -383.858432 where: bonds (distance) C4'-P energy: -73.089 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -111.161 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1361.097944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.097944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.832451 (E_RNA) where: Base-Base interactions energy: -962.893 where: short stacking energy: -389.875 Base-Backbone interact. energy: -1.850 local terms energy: -398.089254 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -121.239 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1332.228068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.228068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.809581 (E_RNA) where: Base-Base interactions energy: -934.828 where: short stacking energy: -401.365 Base-Backbone interact. energy: -1.292 local terms energy: -398.688943 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -77.361 flat angles C4'-P-C4' energy: -84.606 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -112.949 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1250.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.418049 (E_RNA) where: Base-Base interactions energy: -878.335 where: short stacking energy: -365.093 Base-Backbone interact. energy: -1.219 local terms energy: -371.864375 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -97.676 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1228.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.762203 (E_RNA) where: Base-Base interactions energy: -877.384 where: short stacking energy: -359.235 Base-Backbone interact. energy: -1.379 local terms energy: -351.998560 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -72.934 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -53.382 tors. eta vs tors. theta energy: -98.197 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1149.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.198659 (E_RNA) where: Base-Base interactions energy: -819.469 where: short stacking energy: -338.401 Base-Backbone interact. energy: 1.206 local terms energy: -333.935396 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -50.449 tors. eta vs tors. theta energy: -89.981 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: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1103.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.797949 (E_RNA) where: Base-Base interactions energy: -782.240 where: short stacking energy: -326.171 Base-Backbone interact. energy: 1.323 local terms energy: -325.881132 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -72.853 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -79.149 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1070.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.543206 (E_RNA) where: Base-Base interactions energy: -771.285 where: short stacking energy: -315.836 Base-Backbone interact. energy: -1.760 local terms energy: -300.497814 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -72.354 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -79.032 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1016.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.843743 (E_RNA) where: Base-Base interactions energy: -714.256 where: short stacking energy: -314.743 Base-Backbone interact. energy: -0.738 local terms energy: -304.850093 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -952.200492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.200492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.472209 (E_RNA) where: Base-Base interactions energy: -672.920 where: short stacking energy: -280.002 Base-Backbone interact. energy: 0.790 local terms energy: -283.342304 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -65.223 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1409.734704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.734704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.212015 (E_RNA) where: Base-Base interactions energy: -982.345 where: short stacking energy: -400.508 Base-Backbone interact. energy: -0.910 local terms energy: -427.956416 where: bonds (distance) C4'-P energy: -82.776 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -92.345 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -110.769 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1367.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.775820 (E_RNA) where: Base-Base interactions energy: -964.714 where: short stacking energy: -409.234 Base-Backbone interact. energy: 3.219 local terms energy: -408.281092 where: bonds (distance) C4'-P energy: -81.302 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -117.482 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1327.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.354782 (E_RNA) where: Base-Base interactions energy: -942.282 where: short stacking energy: -394.795 Base-Backbone interact. energy: -2.936 local terms energy: -384.136078 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -53.396 tors. eta vs tors. theta energy: -110.951 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1249.905067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.905067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.422784 (E_RNA) where: Base-Base interactions energy: -879.264 where: short stacking energy: -365.981 Base-Backbone interact. energy: -0.074 local terms energy: -372.085294 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -97.507 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1231.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.357165 (E_RNA) where: Base-Base interactions energy: -892.541 where: short stacking energy: -372.087 Base-Backbone interact. energy: -0.954 local terms energy: -338.862268 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -72.951 flat angles C4'-P-C4' energy: -78.750 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -93.940 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1156.498333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.498333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.190188 (E_RNA) where: Base-Base interactions energy: -826.421 where: short stacking energy: -356.649 Base-Backbone interact. energy: -1.370 local terms energy: -330.399256 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -93.275 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1087.696422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.696422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.208867 (E_RNA) where: Base-Base interactions energy: -772.889 where: short stacking energy: -305.222 Base-Backbone interact. energy: -0.449 local terms energy: -315.871003 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -63.247 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1033.541866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.541866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.390301 (E_RNA) where: Base-Base interactions energy: -735.637 where: short stacking energy: -289.686 Base-Backbone interact. energy: -2.668 local terms energy: -298.085115 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -71.182 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1010.898934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.898934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.202087 (E_RNA) where: Base-Base interactions energy: -701.306 where: short stacking energy: -290.570 Base-Backbone interact. energy: -1.217 local terms energy: -310.679336 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -64.383 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -72.042 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -905.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.321142 (E_RNA) where: Base-Base interactions energy: -634.757 where: short stacking energy: -269.246 Base-Backbone interact. energy: 1.308 local terms energy: -274.872123 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -61.345 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1377.020274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.020274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.232185 (E_RNA) where: Base-Base interactions energy: -1000.840 where: short stacking energy: -403.620 Base-Backbone interact. energy: 0.492 local terms energy: -377.883486 where: bonds (distance) C4'-P energy: -61.347 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -85.209 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -101.342 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1357.309911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.309911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.046563 (E_RNA) where: Base-Base interactions energy: -965.434 where: short stacking energy: -405.965 Base-Backbone interact. energy: -3.300 local terms energy: -390.311790 where: bonds (distance) C4'-P energy: -66.398 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -110.210 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1312.957738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.957738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.133717 (E_RNA) where: Base-Base interactions energy: -938.147 where: short stacking energy: -403.255 Base-Backbone interact. energy: -3.821 local terms energy: -372.164844 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -117.608 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1256.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.704412 (E_RNA) where: Base-Base interactions energy: -888.190 where: short stacking energy: -361.357 Base-Backbone interact. energy: -0.332 local terms energy: -370.182046 where: bonds (distance) C4'-P energy: -65.136 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -107.558 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1227.168905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.360045 (E_RNA) where: Base-Base interactions energy: -855.066 where: short stacking energy: -385.503 Base-Backbone interact. energy: -0.010 local terms energy: -375.283485 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -106.841 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1183.756459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.756459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.715437 (E_RNA) where: Base-Base interactions energy: -848.173 where: short stacking energy: -343.282 Base-Backbone interact. energy: -0.951 local terms energy: -338.591498 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -96.710 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1072.552402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.552402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.378187 (E_RNA) where: Base-Base interactions energy: -767.812 where: short stacking energy: -312.659 Base-Backbone interact. energy: -0.631 local terms energy: -305.934547 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -64.959 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -75.829 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1079.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.278003 (E_RNA) where: Base-Base interactions energy: -754.043 where: short stacking energy: -292.282 Base-Backbone interact. energy: -1.764 local terms energy: -326.471680 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -73.954 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -51.778 tors. eta vs tors. theta energy: -65.669 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -955.948498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.948498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.340848 (E_RNA) where: Base-Base interactions energy: -648.364 where: short stacking energy: -277.257 Base-Backbone interact. energy: -0.933 local terms energy: -311.044086 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -70.640 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -936.485517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.485517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.566764 (E_RNA) where: Base-Base interactions energy: -644.712 where: short stacking energy: -248.072 Base-Backbone interact. energy: -2.287 local terms energy: -291.567245 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1408.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.685606 (E_RNA) where: Base-Base interactions energy: -1010.497 where: short stacking energy: -419.717 Base-Backbone interact. energy: -1.940 local terms energy: -397.248230 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -84.479 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -113.344 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1356.515998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.515998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.215650 (E_RNA) where: Base-Base interactions energy: -968.372 where: short stacking energy: -399.945 Base-Backbone interact. energy: -3.871 local terms energy: -385.973232 where: bonds (distance) C4'-P energy: -72.472 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -82.708 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -111.470 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1324.408266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.408266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.822484 (E_RNA) where: Base-Base interactions energy: -945.356 where: short stacking energy: -387.595 Base-Backbone interact. energy: 0.470 local terms energy: -380.936653 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -87.133 flat angles C4'-P-C4' energy: -78.435 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -106.001 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1278.610649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.610649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.231658 (E_RNA) where: Base-Base interactions energy: -895.925 where: short stacking energy: -349.214 Base-Backbone interact. energy: -2.762 local terms energy: -381.544771 where: bonds (distance) C4'-P energy: -75.668 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -94.865 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1191.475891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.475891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.870836 (E_RNA) where: Base-Base interactions energy: -824.836 where: short stacking energy: -363.547 Base-Backbone interact. energy: -1.035 local terms energy: -367.000168 where: bonds (distance) C4'-P energy: -71.831 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -102.650 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1221.667326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.667326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.077801 (E_RNA) where: Base-Base interactions energy: -855.521 where: short stacking energy: -349.961 Base-Backbone interact. energy: -2.258 local terms energy: -365.298624 where: bonds (distance) C4'-P energy: -68.351 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -77.369 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -96.888 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1098.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.952409 (E_RNA) where: Base-Base interactions energy: -773.414 where: short stacking energy: -298.970 Base-Backbone interact. energy: -0.073 local terms energy: -327.465282 where: bonds (distance) C4'-P energy: -75.032 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -78.898 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1068.095971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.095971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.102155 (E_RNA) where: Base-Base interactions energy: -736.409 where: short stacking energy: -313.203 Base-Backbone interact. energy: -1.596 local terms energy: -332.097212 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -55.248 tors. eta vs tors. theta energy: -77.748 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1020.706100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.706100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.560010 (E_RNA) where: Base-Base interactions energy: -732.602 where: short stacking energy: -295.537 Base-Backbone interact. energy: 1.541 local terms energy: -291.499239 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -75.249 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -967.967721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.967721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.004195 (E_RNA) where: Base-Base interactions energy: -704.273 where: short stacking energy: -289.088 Base-Backbone interact. energy: 1.644 local terms energy: -268.375196 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1411.783877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.783877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.174026 (E_RNA) where: Base-Base interactions energy: -1005.592 where: short stacking energy: -411.263 Base-Backbone interact. energy: -3.057 local terms energy: -404.525116 where: bonds (distance) C4'-P energy: -79.894 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -87.617 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -109.439 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1374.466608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.466608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.712435 (E_RNA) where: Base-Base interactions energy: -970.738 where: short stacking energy: -401.521 Base-Backbone interact. energy: -1.641 local terms energy: -403.332681 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -80.723 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -50.991 tors. eta vs tors. theta energy: -108.188 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1346.128423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.128423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.788106 (E_RNA) where: Base-Base interactions energy: -950.021 where: short stacking energy: -394.668 Base-Backbone interact. energy: -1.225 local terms energy: -396.542436 where: bonds (distance) C4'-P energy: -71.785 bonds (distance) P-C4' energy: -81.850 flat angles C4'-P-C4' energy: -77.662 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -108.966 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1259.795409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.795409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.284430 (E_RNA) where: Base-Base interactions energy: -896.985 where: short stacking energy: -360.282 Base-Backbone interact. energy: -0.241 local terms energy: -364.058196 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -80.794 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -92.097 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1211.613311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.613311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.531556 (E_RNA) where: Base-Base interactions energy: -870.914 where: short stacking energy: -341.999 Base-Backbone interact. energy: 0.911 local terms energy: -342.528757 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -70.383 flat angles P-C4'-P energy: -44.907 tors. eta vs tors. theta energy: -91.854 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1131.643982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.643982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.834920 (E_RNA) where: Base-Base interactions energy: -802.595 where: short stacking energy: -331.175 Base-Backbone interact. energy: -0.138 local terms energy: -331.102033 where: bonds (distance) C4'-P energy: -56.108 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -70.115 flat angles P-C4'-P energy: -51.558 tors. eta vs tors. theta energy: -92.709 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1092.694313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.694313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.876195 (E_RNA) where: Base-Base interactions energy: -770.272 where: short stacking energy: -322.145 Base-Backbone interact. energy: -0.740 local terms energy: -323.864112 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1047.173452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.173452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.110470 (E_RNA) where: Base-Base interactions energy: -744.193 where: short stacking energy: -294.298 Base-Backbone interact. energy: -2.590 local terms energy: -302.326937 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -995.660793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.660793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.881494 (E_RNA) where: Base-Base interactions energy: -721.910 where: short stacking energy: -293.401 Base-Backbone interact. energy: 2.397 local terms energy: -277.368485 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -974.113359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.113359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.406653 (E_RNA) where: Base-Base interactions energy: -701.648 where: short stacking energy: -275.463 Base-Backbone interact. energy: 0.874 local terms energy: -280.632799 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 7.293 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1408.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.390713 (E_RNA) where: Base-Base interactions energy: -1021.158 where: short stacking energy: -407.269 Base-Backbone interact. energy: 2.730 local terms energy: -390.962463 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -84.769 flat angles P-C4'-P energy: -64.707 tors. eta vs tors. theta energy: -106.660 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1375.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.625751 (E_RNA) where: Base-Base interactions energy: -963.684 where: short stacking energy: -411.849 Base-Backbone interact. energy: -3.207 local terms energy: -410.734189 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -76.122 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -124.958 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1344.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.948911 (E_RNA) where: Base-Base interactions energy: -954.055 where: short stacking energy: -398.182 Base-Backbone interact. energy: -3.131 local terms energy: -389.763230 where: bonds (distance) C4'-P energy: -70.305 bonds (distance) P-C4' energy: -80.532 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -115.150 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1271.783181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.783181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.728940 (E_RNA) where: Base-Base interactions energy: -883.834 where: short stacking energy: -362.309 Base-Backbone interact. energy: -1.965 local terms energy: -386.929843 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -57.195 tors. eta vs tors. theta energy: -106.994 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1205.698906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.698906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.922980 (E_RNA) where: Base-Base interactions energy: -837.351 where: short stacking energy: -335.213 Base-Backbone interact. energy: -1.229 local terms energy: -369.342625 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -77.804 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -60.226 tors. eta vs tors. theta energy: -91.898 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1173.601571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.601571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.202127 (E_RNA) where: Base-Base interactions energy: -836.640 where: short stacking energy: -349.198 Base-Backbone interact. energy: 0.008 local terms energy: -338.570105 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -52.452 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1075.660047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.660047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.681391 (E_RNA) where: Base-Base interactions energy: -747.431 where: short stacking energy: -303.737 Base-Backbone interact. energy: -2.079 local terms energy: -328.171513 where: bonds (distance) C4'-P energy: -71.067 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -79.370 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: 333 Temperature: 1.250000 Total energy: -1052.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.455050 (E_RNA) where: Base-Base interactions energy: -736.370 where: short stacking energy: -298.479 Base-Backbone interact. energy: 1.302 local terms energy: -319.387971 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 2.415 (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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1011.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.154810 (E_RNA) where: Base-Base interactions energy: -698.684 where: short stacking energy: -283.480 Base-Backbone interact. energy: -1.724 local terms energy: -312.747056 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -77.093 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -65.492 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -967.958604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.958604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.999352 (E_RNA) where: Base-Base interactions energy: -693.843 where: short stacking energy: -258.653 Base-Backbone interact. energy: -1.474 local terms energy: -274.682935 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1408.444680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.444680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.584490 (E_RNA) where: Base-Base interactions energy: -999.283 where: short stacking energy: -401.483 Base-Backbone interact. energy: -2.676 local terms energy: -407.625945 where: bonds (distance) C4'-P energy: -79.373 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -85.523 flat angles P-C4'-P energy: -64.400 tors. eta vs tors. theta energy: -108.831 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1363.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.084524 (E_RNA) where: Base-Base interactions energy: -958.312 where: short stacking energy: -392.353 Base-Backbone interact. energy: 0.974 local terms energy: -407.746871 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -116.404 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1344.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.667266 (E_RNA) where: Base-Base interactions energy: -950.072 where: short stacking energy: -377.145 Base-Backbone interact. energy: -1.866 local terms energy: -394.728777 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -84.368 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -111.083 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1241.990106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.990106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.735181 (E_RNA) where: Base-Base interactions energy: -874.735 where: short stacking energy: -372.689 Base-Backbone interact. energy: -0.031 local terms energy: -368.968757 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -87.912 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -101.178 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1177.766839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.766839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.398625 (E_RNA) where: Base-Base interactions energy: -812.194 where: short stacking energy: -344.943 Base-Backbone interact. energy: -1.488 local terms energy: -365.716732 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -75.860 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -93.088 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1215.280877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.280877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.736423 (E_RNA) where: Base-Base interactions energy: -864.272 where: short stacking energy: -347.067 Base-Backbone interact. energy: 1.141 local terms energy: -353.605929 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -93.330 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1072.883438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.540012 (E_RNA) where: Base-Base interactions energy: -743.973 where: short stacking energy: -301.273 Base-Backbone interact. energy: 2.940 local terms energy: -333.507272 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -72.261 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1049.745017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.745017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.633015 (E_RNA) where: Base-Base interactions energy: -731.358 where: short stacking energy: -302.545 Base-Backbone interact. energy: -0.838 local terms energy: -320.437031 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -70.183 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -80.462 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1042.333714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.333714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.522591 (E_RNA) where: Base-Base interactions energy: -759.751 where: short stacking energy: -291.398 Base-Backbone interact. energy: 1.603 local terms energy: -288.375166 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -68.391 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -940.422057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.422057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.573088 (E_RNA) where: Base-Base interactions energy: -676.567 where: short stacking energy: -270.392 Base-Backbone interact. energy: -1.677 local terms energy: -267.329078 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 5.151 (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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1406.736017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.736017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.897323 (E_RNA) where: Base-Base interactions energy: -1003.489 where: short stacking energy: -415.942 Base-Backbone interact. energy: -1.415 local terms energy: -402.993641 where: bonds (distance) C4'-P energy: -66.248 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -91.091 flat angles P-C4'-P energy: -55.386 tors. eta vs tors. theta energy: -114.485 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1378.796995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.796995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.840211 (E_RNA) where: Base-Base interactions energy: -972.528 where: short stacking energy: -396.153 Base-Backbone interact. energy: -3.173 local terms energy: -405.139072 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -73.813 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -119.729 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1338.632223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.632223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.424342 (E_RNA) where: Base-Base interactions energy: -952.258 where: short stacking energy: -406.944 Base-Backbone interact. energy: -2.764 local terms energy: -385.401860 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -84.070 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -115.749 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1245.393147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.393147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.352412 (E_RNA) where: Base-Base interactions energy: -900.647 where: short stacking energy: -367.604 Base-Backbone interact. energy: 3.868 local terms energy: -350.573046 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1201.915104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.915104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.696727 (E_RNA) where: Base-Base interactions energy: -829.412 where: short stacking energy: -348.050 Base-Backbone interact. energy: -0.398 local terms energy: -373.886928 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -79.884 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -96.560 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1206.532304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.532304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.935648 (E_RNA) where: Base-Base interactions energy: -844.794 where: short stacking energy: -334.257 Base-Backbone interact. energy: -1.335 local terms energy: -361.806242 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -77.957 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -99.089 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: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1053.399040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.399040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.539787 (E_RNA) where: Base-Base interactions energy: -742.276 where: short stacking energy: -305.144 Base-Backbone interact. energy: 1.035 local terms energy: -315.298867 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -71.009 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 3.141 (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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1025.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.854860 (E_RNA) where: Base-Base interactions energy: -704.639 where: short stacking energy: -292.405 Base-Backbone interact. energy: 0.015 local terms energy: -325.231221 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -72.336 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -54.785 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 4.499 (S_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: 335 Temperature: 1.300000 Total energy: -1043.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.699689 (E_RNA) where: Base-Base interactions energy: -737.198 where: short stacking energy: -304.144 Base-Backbone interact. energy: -0.760 local terms energy: -308.741548 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -913.215360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.215360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.415038 (E_RNA) where: Base-Base interactions energy: -636.114 where: short stacking energy: -250.353 Base-Backbone interact. energy: 1.459 local terms energy: -280.759116 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -50.614 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1398.682908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.682908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.902252 (E_RNA) where: Base-Base interactions energy: -1003.136 where: short stacking energy: -415.129 Base-Backbone interact. energy: -2.717 local terms energy: -394.049188 where: bonds (distance) C4'-P energy: -65.245 bonds (distance) P-C4' energy: -73.431 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -106.594 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1361.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.077414 (E_RNA) where: Base-Base interactions energy: -962.616 where: short stacking energy: -397.147 Base-Backbone interact. energy: -2.553 local terms energy: -397.908886 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1335.105205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.105205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.944167 (E_RNA) where: Base-Base interactions energy: -930.737 where: short stacking energy: -399.870 Base-Backbone interact. energy: -2.973 local terms energy: -403.234044 where: bonds (distance) C4'-P energy: -71.492 bonds (distance) P-C4' energy: -75.578 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -112.195 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1262.622067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.622067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.999644 (E_RNA) where: Base-Base interactions energy: -906.791 where: short stacking energy: -372.104 Base-Backbone interact. energy: -1.338 local terms energy: -355.870563 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -103.306 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1191.666040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.666040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.695049 (E_RNA) where: Base-Base interactions energy: -864.803 where: short stacking energy: -353.105 Base-Backbone interact. energy: 1.863 local terms energy: -330.755817 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -95.656 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1180.942605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.942605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.674906 (E_RNA) where: Base-Base interactions energy: -833.518 where: short stacking energy: -336.422 Base-Backbone interact. energy: -1.898 local terms energy: -349.259113 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -79.280 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -87.778 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1037.352075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.352075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.731935 (E_RNA) where: Base-Base interactions energy: -732.808 where: short stacking energy: -297.011 Base-Backbone interact. energy: -0.453 local terms energy: -305.470698 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -71.871 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1023.023451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.023451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.887522 (E_RNA) where: Base-Base interactions energy: -708.226 where: short stacking energy: -302.594 Base-Backbone interact. energy: -0.498 local terms energy: -317.163588 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 2.864 (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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1007.318939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.318939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.245897 (E_RNA) where: Base-Base interactions energy: -711.675 where: short stacking energy: -262.717 Base-Backbone interact. energy: -0.090 local terms energy: -296.481804 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -81.966 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -946.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.145199 (E_RNA) where: Base-Base interactions energy: -691.714 where: short stacking energy: -278.854 Base-Backbone interact. energy: 2.057 local terms energy: -259.488346 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -60.087 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1410.313015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.313015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.607347 (E_RNA) where: Base-Base interactions energy: -992.736 where: short stacking energy: -418.360 Base-Backbone interact. energy: -1.390 local terms energy: -417.481561 where: bonds (distance) C4'-P energy: -76.938 bonds (distance) P-C4' energy: -88.089 flat angles C4'-P-C4' energy: -86.510 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -106.803 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1366.317056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.317056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.058225 (E_RNA) where: Base-Base interactions energy: -966.962 where: short stacking energy: -393.434 Base-Backbone interact. energy: -1.568 local terms energy: -399.528070 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -56.965 tors. eta vs tors. theta energy: -118.192 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1338.627545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.627545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.629004 (E_RNA) where: Base-Base interactions energy: -962.844 where: short stacking energy: -397.821 Base-Backbone interact. energy: -3.261 local terms energy: -374.524071 where: bonds (distance) C4'-P energy: -67.866 bonds (distance) P-C4' energy: -72.995 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -56.618 tors. eta vs tors. theta energy: -101.906 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1242.750942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.750942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.018515 (E_RNA) where: Base-Base interactions energy: -884.940 where: short stacking energy: -369.135 Base-Backbone interact. energy: -0.413 local terms energy: -359.665521 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -75.008 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -97.042 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1259.256269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.256269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.461940 (E_RNA) where: Base-Base interactions energy: -901.598 where: short stacking energy: -372.314 Base-Backbone interact. energy: -0.769 local terms energy: -359.095008 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -99.115 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1173.356846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.356846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.705068 (E_RNA) where: Base-Base interactions energy: -820.378 where: short stacking energy: -333.938 Base-Backbone interact. energy: -0.404 local terms energy: -355.923436 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -90.403 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1062.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.383681 (E_RNA) where: Base-Base interactions energy: -744.320 where: short stacking energy: -306.897 Base-Backbone interact. energy: -2.656 local terms energy: -318.408020 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -55.449 tors. eta vs tors. theta energy: -69.673 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1042.231893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.231893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.608739 (E_RNA) where: Base-Base interactions energy: -729.541 where: short stacking energy: -297.904 Base-Backbone interact. energy: -1.152 local terms energy: -313.915538 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -63.601 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1052.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.710557 (E_RNA) where: Base-Base interactions energy: -760.055 where: short stacking energy: -288.741 Base-Backbone interact. energy: -1.563 local terms energy: -293.092415 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 2.604 (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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -952.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.942430 (E_RNA) where: Base-Base interactions energy: -674.083 where: short stacking energy: -278.845 Base-Backbone interact. energy: -1.139 local terms energy: -279.720412 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. 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: -1396.414886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.414886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.915329 (E_RNA) where: Base-Base interactions energy: -1003.552 where: short stacking energy: -421.432 Base-Backbone interact. energy: 1.406 local terms energy: -395.768998 where: bonds (distance) C4'-P energy: -69.887 bonds (distance) P-C4' energy: -70.780 flat angles C4'-P-C4' energy: -94.842 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -109.098 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1379.656660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.656660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.564561 (E_RNA) where: Base-Base interactions energy: -987.380 where: short stacking energy: -411.868 Base-Backbone interact. energy: -1.871 local terms energy: -391.313996 where: bonds (distance) C4'-P energy: -83.405 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -87.776 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -108.621 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1343.421625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.034547 (E_RNA) where: Base-Base interactions energy: -929.872 where: short stacking energy: -398.992 Base-Backbone interact. energy: -1.123 local terms energy: -414.039025 where: bonds (distance) C4'-P energy: -79.853 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -87.669 flat angles P-C4'-P energy: -58.128 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1218.134985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.782675 (E_RNA) where: Base-Base interactions energy: -874.141 where: short stacking energy: -365.634 Base-Backbone interact. energy: -3.710 local terms energy: -341.932399 where: bonds (distance) C4'-P energy: -64.157 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -95.623 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1232.345031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.345031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.345918 (E_RNA) where: Base-Base interactions energy: -876.779 where: short stacking energy: -376.461 Base-Backbone interact. energy: -2.408 local terms energy: -355.158664 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -83.764 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -94.159 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1160.039670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.039670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.393387 (E_RNA) where: Base-Base interactions energy: -824.552 where: short stacking energy: -351.980 Base-Backbone interact. energy: -0.807 local terms energy: -338.034507 where: bonds (distance) C4'-P energy: -73.478 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -88.797 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1095.581770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.581770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.082674 (E_RNA) where: Base-Base interactions energy: -778.404 where: short stacking energy: -329.859 Base-Backbone interact. energy: 2.110 local terms energy: -320.788942 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -76.548 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1023.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.400374 (E_RNA) where: Base-Base interactions energy: -723.405 where: short stacking energy: -310.360 Base-Backbone interact. energy: 1.660 local terms energy: -304.655615 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -84.445 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1028.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.807443 (E_RNA) where: Base-Base interactions energy: -713.723 where: short stacking energy: -286.485 Base-Backbone interact. energy: -1.883 local terms energy: -315.201420 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -65.669 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -66.511 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -927.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.695676 (E_RNA) where: Base-Base interactions energy: -657.692 where: short stacking energy: -251.858 Base-Backbone interact. energy: -1.065 local terms energy: -271.939246 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 3.687 (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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1401.197561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.197561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.577266 (E_RNA) where: Base-Base interactions energy: -1000.466 where: short stacking energy: -413.734 Base-Backbone interact. energy: -1.400 local terms energy: -400.710922 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -72.282 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -56.937 tors. eta vs tors. theta energy: -114.466 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1361.024576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.024576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.198200 (E_RNA) where: Base-Base interactions energy: -978.428 where: short stacking energy: -406.268 Base-Backbone interact. energy: 0.121 local terms energy: -383.890342 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -67.701 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -63.614 tors. eta vs tors. theta energy: -100.849 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1336.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.254417 (E_RNA) where: Base-Base interactions energy: -942.923 where: short stacking energy: -399.103 Base-Backbone interact. energy: -0.985 local terms energy: -394.346058 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -88.480 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -110.153 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1263.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.315891 (E_RNA) where: Base-Base interactions energy: -897.235 where: short stacking energy: -387.775 Base-Backbone interact. energy: -0.918 local terms energy: -367.162947 where: bonds (distance) C4'-P energy: -60.924 bonds (distance) P-C4' energy: -76.597 flat angles C4'-P-C4' energy: -74.377 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -101.652 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1255.451825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.451825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.707915 (E_RNA) where: Base-Base interactions energy: -885.632 where: short stacking energy: -360.341 Base-Backbone interact. energy: -1.115 local terms energy: -369.960652 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -88.820 flat angles P-C4'-P energy: -55.139 tors. eta vs tors. theta energy: -105.467 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1119.803665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.803665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.428883 (E_RNA) where: Base-Base interactions energy: -777.087 where: short stacking energy: -332.700 Base-Backbone interact. energy: -1.725 local terms energy: -342.617434 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1157.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.483108 (E_RNA) where: Base-Base interactions energy: -842.577 where: short stacking energy: -324.846 Base-Backbone interact. energy: 0.831 local terms energy: -317.737366 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -80.815 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1003.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.211189 (E_RNA) where: Base-Base interactions energy: -704.974 where: short stacking energy: -279.389 Base-Backbone interact. energy: -2.430 local terms energy: -297.807044 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -73.493 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -55.179 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -984.924431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.924431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.101973 (E_RNA) where: Base-Base interactions energy: -700.549 where: short stacking energy: -281.713 Base-Backbone interact. energy: -1.421 local terms energy: -285.132397 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -937.916022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.916022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.909267 (E_RNA) where: Base-Base interactions energy: -668.984 where: short stacking energy: -260.375 Base-Backbone interact. energy: -2.169 local terms energy: -268.755528 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -55.113 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1414.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.209195 (E_RNA) where: Base-Base interactions energy: -1005.984 where: short stacking energy: -424.664 Base-Backbone interact. energy: -0.451 local terms energy: -409.774502 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -86.151 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -118.209 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1385.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.840222 (E_RNA) where: Base-Base interactions energy: -991.075 where: short stacking energy: -416.417 Base-Backbone interact. energy: 0.008 local terms energy: -395.773858 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -94.475 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -103.808 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1311.513672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.513672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.368840 (E_RNA) where: Base-Base interactions energy: -918.626 where: short stacking energy: -381.813 Base-Backbone interact. energy: -4.394 local terms energy: -390.348548 where: bonds (distance) C4'-P energy: -61.150 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -85.380 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -108.668 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1264.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.423734 (E_RNA) where: Base-Base interactions energy: -888.276 where: short stacking energy: -377.744 Base-Backbone interact. energy: -1.625 local terms energy: -375.522793 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -104.137 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1215.447826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.447826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.843798 (E_RNA) where: Base-Base interactions energy: -874.334 where: short stacking energy: -376.189 Base-Backbone interact. energy: 0.047 local terms energy: -343.556885 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -82.915 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -92.634 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1109.939949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.939949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.388148 (E_RNA) where: Base-Base interactions energy: -751.346 where: short stacking energy: -312.940 Base-Backbone interact. energy: 0.061 local terms energy: -360.102487 where: bonds (distance) C4'-P energy: -74.220 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -84.677 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1162.302856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.302856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.372247 (E_RNA) where: Base-Base interactions energy: -828.220 where: short stacking energy: -330.961 Base-Backbone interact. energy: 0.223 local terms energy: -336.375058 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -84.025 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1071.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.081279 (E_RNA) where: Base-Base interactions energy: -740.110 where: short stacking energy: -326.707 Base-Backbone interact. energy: -1.473 local terms energy: -331.498371 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -71.331 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -94.700 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -963.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.293076 (E_RNA) where: Base-Base interactions energy: -679.416 where: short stacking energy: -265.406 Base-Backbone interact. energy: -1.796 local terms energy: -283.081661 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1003.636632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.636632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.906243 (E_RNA) where: Base-Base interactions energy: -729.619 where: short stacking energy: -280.871 Base-Backbone interact. energy: -0.980 local terms energy: -274.306863 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1408.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.833261 (E_RNA) where: Base-Base interactions energy: -996.791 where: short stacking energy: -425.703 Base-Backbone interact. energy: -3.229 local terms energy: -410.813468 where: bonds (distance) C4'-P energy: -71.730 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -84.063 flat angles P-C4'-P energy: -57.145 tors. eta vs tors. theta energy: -124.556 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1356.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.137009 (E_RNA) where: Base-Base interactions energy: -947.790 where: short stacking energy: -403.412 Base-Backbone interact. energy: -1.233 local terms energy: -409.113997 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -83.402 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -119.242 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1342.584382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.584382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.484984 (E_RNA) where: Base-Base interactions energy: -937.858 where: short stacking energy: -405.305 Base-Backbone interact. energy: -2.741 local terms energy: -402.885238 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -75.811 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -105.261 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1242.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.295021 (E_RNA) where: Base-Base interactions energy: -877.152 where: short stacking energy: -359.544 Base-Backbone interact. energy: -3.116 local terms energy: -364.026635 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -99.682 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1218.191089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.191089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.614333 (E_RNA) where: Base-Base interactions energy: -852.561 where: short stacking energy: -338.064 Base-Backbone interact. energy: -1.987 local terms energy: -367.065982 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -91.541 Dist. restrs. and SS energy: 3.423 (S_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: 341 Temperature: 1.150000 Total energy: -1173.682634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.682634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.522634 (E_RNA) where: Base-Base interactions energy: -846.129 where: short stacking energy: -333.027 Base-Backbone interact. energy: 0.588 local terms energy: -329.980782 where: bonds (distance) C4'-P energy: -74.585 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -82.356 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1100.212097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.212097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.567644 (E_RNA) where: Base-Base interactions energy: -771.876 where: short stacking energy: -320.646 Base-Backbone interact. energy: -0.481 local terms energy: -329.210559 where: bonds (distance) C4'-P energy: -65.220 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -83.288 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1081.421718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.421718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.823677 (E_RNA) where: Base-Base interactions energy: -761.300 where: short stacking energy: -328.716 Base-Backbone interact. energy: -0.068 local terms energy: -321.455289 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -86.504 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -951.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.466575 (E_RNA) where: Base-Base interactions energy: -674.006 where: short stacking energy: -276.017 Base-Backbone interact. energy: -1.626 local terms energy: -277.833893 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1013.340117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.340117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.008876 (E_RNA) where: Base-Base interactions energy: -715.341 where: short stacking energy: -297.753 Base-Backbone interact. energy: -1.157 local terms energy: -303.510640 where: bonds (distance) C4'-P energy: -63.697 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -68.804 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1421.820060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.820060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.967501 (E_RNA) where: Base-Base interactions energy: -1022.868 where: short stacking energy: -435.085 Base-Backbone interact. energy: -3.136 local terms energy: -397.963470 where: bonds (distance) C4'-P energy: -71.801 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -84.266 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -121.596 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1363.031826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.031826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.106609 (E_RNA) where: Base-Base interactions energy: -941.261 where: short stacking energy: -398.538 Base-Backbone interact. energy: -4.201 local terms energy: -419.644580 where: bonds (distance) C4'-P energy: -77.527 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -80.604 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -117.204 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1344.876664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.876664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.610775 (E_RNA) where: Base-Base interactions energy: -968.033 where: short stacking energy: -404.407 Base-Backbone interact. energy: -1.216 local terms energy: -377.362008 where: bonds (distance) C4'-P energy: -69.660 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -101.266 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1223.599549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.599549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.284173 (E_RNA) where: Base-Base interactions energy: -853.693 where: short stacking energy: -358.262 Base-Backbone interact. energy: -1.677 local terms energy: -369.913983 where: bonds (distance) C4'-P energy: -67.402 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -86.820 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -92.573 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1210.985549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.985549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.463047 (E_RNA) where: Base-Base interactions energy: -862.491 where: short stacking energy: -366.515 Base-Backbone interact. energy: -2.005 local terms energy: -347.967072 where: bonds (distance) C4'-P energy: -60.516 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -99.848 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1144.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.583800 (E_RNA) where: Base-Base interactions energy: -838.897 where: short stacking energy: -338.428 Base-Backbone interact. energy: -0.991 local terms energy: -307.695609 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -87.291 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1068.978625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.978625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.273242 (E_RNA) where: Base-Base interactions energy: -725.862 where: short stacking energy: -308.997 Base-Backbone interact. energy: 0.767 local terms energy: -346.178446 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -83.375 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -78.831 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1048.653446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.653446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.497441 (E_RNA) where: Base-Base interactions energy: -744.969 where: short stacking energy: -301.773 Base-Backbone interact. energy: -2.245 local terms energy: -303.283950 where: bonds (distance) C4'-P energy: -66.115 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -967.589087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.589087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.182098 (E_RNA) where: Base-Base interactions energy: -693.109 where: short stacking energy: -281.737 Base-Backbone interact. energy: -0.084 local terms energy: -277.988874 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -973.268948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.268948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.769260 (E_RNA) where: Base-Base interactions energy: -680.951 where: short stacking energy: -258.110 Base-Backbone interact. energy: -1.355 local terms energy: -292.463352 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1415.323716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.323716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.299571 (E_RNA) where: Base-Base interactions energy: -997.920 where: short stacking energy: -410.404 Base-Backbone interact. energy: -1.108 local terms energy: -417.271440 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -78.831 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -121.264 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1352.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.681811 (E_RNA) where: Base-Base interactions energy: -949.516 where: short stacking energy: -401.381 Base-Backbone interact. energy: -0.722 local terms energy: -403.443810 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -89.096 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -119.083 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1336.163113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.163113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.818003 (E_RNA) where: Base-Base interactions energy: -951.390 where: short stacking energy: -390.263 Base-Backbone interact. energy: -1.723 local terms energy: -383.704712 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -106.144 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1266.933598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.933598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.450536 (E_RNA) where: Base-Base interactions energy: -889.741 where: short stacking energy: -360.756 Base-Backbone interact. energy: -1.558 local terms energy: -377.151840 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -85.723 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -105.763 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1211.990817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.990817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.604568 (E_RNA) where: Base-Base interactions energy: -858.767 where: short stacking energy: -358.809 Base-Backbone interact. energy: 4.354 local terms energy: -359.191549 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -75.913 flat angles C4'-P-C4' energy: -76.229 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -99.690 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1143.854890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.854890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.510414 (E_RNA) where: Base-Base interactions energy: -818.225 where: short stacking energy: -327.290 Base-Backbone interact. energy: -1.748 local terms energy: -325.537575 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -74.535 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -48.980 tors. eta vs tors. theta energy: -84.457 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1087.837007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.837007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.762319 (E_RNA) where: Base-Base interactions energy: -771.606 where: short stacking energy: -333.731 Base-Backbone interact. energy: 0.839 local terms energy: -317.995749 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -73.081 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1066.621134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.621134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.530443 (E_RNA) where: Base-Base interactions energy: -752.349 where: short stacking energy: -310.326 Base-Backbone interact. energy: -1.076 local terms energy: -315.105024 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -66.293 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -87.587 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -996.875577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.875577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.129758 (E_RNA) where: Base-Base interactions energy: -694.200 where: short stacking energy: -297.282 Base-Backbone interact. energy: 1.035 local terms energy: -305.964264 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -68.059 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 2.254 (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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1031.599176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.599176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.315226 (E_RNA) where: Base-Base interactions energy: -741.802 where: short stacking energy: -287.721 Base-Backbone interact. energy: -1.823 local terms energy: -290.689634 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -44.430 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1425.229038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.229038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.295688 (E_RNA) where: Base-Base interactions energy: -1018.446 where: short stacking energy: -424.145 Base-Backbone interact. energy: -0.167 local terms energy: -407.682795 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -76.792 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -122.871 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1351.022632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.022632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.039133 (E_RNA) where: Base-Base interactions energy: -951.973 where: short stacking energy: -416.640 Base-Backbone interact. energy: -3.264 local terms energy: -397.801706 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -120.276 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1295.667607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.667607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.236409 (E_RNA) where: Base-Base interactions energy: -905.719 where: short stacking energy: -383.119 Base-Backbone interact. energy: -0.011 local terms energy: -391.506031 where: bonds (distance) C4'-P energy: -72.310 bonds (distance) P-C4' energy: -72.044 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -112.846 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: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1323.434004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.434004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.722670 (E_RNA) where: Base-Base interactions energy: -938.683 where: short stacking energy: -388.858 Base-Backbone interact. energy: -2.764 local terms energy: -384.275086 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1199.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.615796 (E_RNA) where: Base-Base interactions energy: -861.246 where: short stacking energy: -365.050 Base-Backbone interact. energy: 0.017 local terms energy: -339.386743 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -93.620 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1153.128533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.128533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.655744 (E_RNA) where: Base-Base interactions energy: -820.204 where: short stacking energy: -334.288 Base-Backbone interact. energy: -1.228 local terms energy: -334.223166 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -89.440 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: 344 Temperature: 1.200000 Total energy: -1101.686015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.686015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.833419 (E_RNA) where: Base-Base interactions energy: -784.235 where: short stacking energy: -309.135 Base-Backbone interact. energy: 0.392 local terms energy: -318.991064 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1089.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.851994 (E_RNA) where: Base-Base interactions energy: -775.005 where: short stacking energy: -329.941 Base-Backbone interact. energy: -0.750 local terms energy: -316.097141 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -78.816 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -972.788110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.788110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.577974 (E_RNA) where: Base-Base interactions energy: -695.144 where: short stacking energy: -278.794 Base-Backbone interact. energy: -0.882 local terms energy: -282.551491 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -60.136 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -937.229520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.229520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.296532 (E_RNA) where: Base-Base interactions energy: -673.797 where: short stacking energy: -263.740 Base-Backbone interact. energy: -1.505 local terms energy: -265.994299 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 4.067 (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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1420.044232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.044232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.099522 (E_RNA) where: Base-Base interactions energy: -1002.275 where: short stacking energy: -427.861 Base-Backbone interact. energy: -1.844 local terms energy: -417.980717 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -79.437 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -124.060 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1344.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.061492 (E_RNA) where: Base-Base interactions energy: -949.851 where: short stacking energy: -412.143 Base-Backbone interact. energy: 2.070 local terms energy: -397.279727 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -74.324 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -52.664 tors. eta vs tors. theta energy: -114.735 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1275.894304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.894304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.359710 (E_RNA) where: Base-Base interactions energy: -910.695 where: short stacking energy: -361.208 Base-Backbone interact. energy: -2.264 local terms energy: -364.401472 where: bonds (distance) C4'-P energy: -65.381 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -84.773 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -96.749 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1305.998977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.998977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.709377 (E_RNA) where: Base-Base interactions energy: -946.359 where: short stacking energy: -375.755 Base-Backbone interact. energy: 0.726 local terms energy: -362.076622 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1207.608967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.608967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.396832 (E_RNA) where: Base-Base interactions energy: -847.509 where: short stacking energy: -336.381 Base-Backbone interact. energy: -1.450 local terms energy: -361.437954 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -72.191 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -92.468 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1130.763376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.763376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.347339 (E_RNA) where: Base-Base interactions energy: -788.889 where: short stacking energy: -347.938 Base-Backbone interact. energy: -0.787 local terms energy: -342.671091 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -92.769 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1112.947502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.947502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.139102 (E_RNA) where: Base-Base interactions energy: -778.289 where: short stacking energy: -322.611 Base-Backbone interact. energy: -0.999 local terms energy: -335.850732 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1063.804290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.804290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.088921 (E_RNA) where: Base-Base interactions energy: -746.581 where: short stacking energy: -303.393 Base-Backbone interact. energy: 0.237 local terms energy: -318.744389 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -66.105 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1057.336110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.336110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.776071 (E_RNA) where: Base-Base interactions energy: -746.627 where: short stacking energy: -308.753 Base-Backbone interact. energy: -1.256 local terms energy: -312.893161 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 3.440 (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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1000.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.689755 (E_RNA) where: Base-Base interactions energy: -714.221 where: short stacking energy: -270.783 Base-Backbone interact. energy: -0.168 local terms energy: -287.301200 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1406.291189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.291189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.017267 (E_RNA) where: Base-Base interactions energy: -984.795 where: short stacking energy: -419.427 Base-Backbone interact. energy: -2.148 local terms energy: -421.073715 where: bonds (distance) C4'-P energy: -82.370 bonds (distance) P-C4' energy: -78.297 flat angles C4'-P-C4' energy: -87.191 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -118.385 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1334.101643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.281578 (E_RNA) where: Base-Base interactions energy: -925.447 where: short stacking energy: -420.693 Base-Backbone interact. energy: -3.133 local terms energy: -407.701635 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -74.339 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -60.607 tors. eta vs tors. theta energy: -118.870 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1347.114402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.114402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.775639 (E_RNA) where: Base-Base interactions energy: -966.299 where: short stacking energy: -398.666 Base-Backbone interact. energy: -2.176 local terms energy: -379.300286 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -82.305 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -103.805 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1235.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.999022 (E_RNA) where: Base-Base interactions energy: -881.507 where: short stacking energy: -363.556 Base-Backbone interact. energy: -2.519 local terms energy: -353.973407 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -70.068 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -90.649 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1214.551966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.551966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.265341 (E_RNA) where: Base-Base interactions energy: -845.246 where: short stacking energy: -352.483 Base-Backbone interact. energy: -0.102 local terms energy: -370.917491 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -100.932 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1113.077841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.077841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.974278 (E_RNA) where: Base-Base interactions energy: -777.947 where: short stacking energy: -336.988 Base-Backbone interact. energy: -1.058 local terms energy: -334.969583 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -67.573 flat angles C4'-P-C4' energy: -80.361 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1122.876510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.876510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.318877 (E_RNA) where: Base-Base interactions energy: -779.666 where: short stacking energy: -318.709 Base-Backbone interact. energy: -1.095 local terms energy: -345.557254 where: bonds (distance) C4'-P energy: -65.775 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -82.334 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -88.636 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1043.703283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.703283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.720647 (E_RNA) where: Base-Base interactions energy: -737.843 where: short stacking energy: -311.496 Base-Backbone interact. energy: -0.143 local terms energy: -307.734093 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -69.228 flat angles C4'-P-C4' energy: -66.769 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -75.196 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1036.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.812041 (E_RNA) where: Base-Base interactions energy: -753.965 where: short stacking energy: -292.667 Base-Backbone interact. energy: 3.537 local terms energy: -287.384325 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -960.253462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.854709 (E_RNA) where: Base-Base interactions energy: -663.866 where: short stacking energy: -280.344 Base-Backbone interact. energy: -1.228 local terms energy: -297.760962 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -64.709 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1409.315923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.315923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.819787 (E_RNA) where: Base-Base interactions energy: -998.235 where: short stacking energy: -422.532 Base-Backbone interact. energy: -2.984 local terms energy: -409.600767 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -77.733 flat angles C4'-P-C4' energy: -88.101 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -122.239 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1376.809693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.809693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.827801 (E_RNA) where: Base-Base interactions energy: -978.527 where: short stacking energy: -422.124 Base-Backbone interact. energy: -3.846 local terms energy: -396.454187 where: bonds (distance) C4'-P energy: -72.268 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -88.086 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -121.035 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1361.537974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.537974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.001709 (E_RNA) where: Base-Base interactions energy: -972.652 where: short stacking energy: -395.105 Base-Backbone interact. energy: -2.134 local terms energy: -387.216295 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -84.358 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -98.416 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1282.849423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.849423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.392347 (E_RNA) where: Base-Base interactions energy: -892.345 where: short stacking energy: -365.847 Base-Backbone interact. energy: -3.103 local terms energy: -388.944477 where: bonds (distance) C4'-P energy: -66.110 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -88.742 flat angles P-C4'-P energy: -56.047 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1228.861697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.861697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.374718 (E_RNA) where: Base-Base interactions energy: -867.505 where: short stacking energy: -375.283 Base-Backbone interact. energy: -2.017 local terms energy: -361.852939 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -49.036 tors. eta vs tors. theta energy: -96.546 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1147.196413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.196413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.012229 (E_RNA) where: Base-Base interactions energy: -817.943 where: short stacking energy: -335.299 Base-Backbone interact. energy: 1.705 local terms energy: -333.773763 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -75.913 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -83.302 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1091.149742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.149742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.508194 (E_RNA) where: Base-Base interactions energy: -772.067 where: short stacking energy: -314.605 Base-Backbone interact. energy: 0.369 local terms energy: -320.810470 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -69.098 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -53.290 tors. eta vs tors. theta energy: -79.350 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1075.499413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.499413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.357007 (E_RNA) where: Base-Base interactions energy: -798.300 where: short stacking energy: -333.246 Base-Backbone interact. energy: -2.095 local terms energy: -276.961552 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -74.129 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1022.785077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.785077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.156019 (E_RNA) where: Base-Base interactions energy: -747.695 where: short stacking energy: -311.334 Base-Backbone interact. energy: -0.934 local terms energy: -276.526966 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -75.851 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -973.433743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.433743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.289094 (E_RNA) where: Base-Base interactions energy: -691.773 where: short stacking energy: -283.891 Base-Backbone interact. energy: -0.538 local terms energy: -283.978505 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1405.871512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.871512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.270580 (E_RNA) where: Base-Base interactions energy: -997.481 where: short stacking energy: -418.120 Base-Backbone interact. energy: -1.724 local terms energy: -408.065886 where: bonds (distance) C4'-P energy: -68.991 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -87.052 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -130.373 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1350.523481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.523481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.981428 (E_RNA) where: Base-Base interactions energy: -944.922 where: short stacking energy: -401.194 Base-Backbone interact. energy: -2.492 local terms energy: -404.566731 where: bonds (distance) C4'-P energy: -73.214 bonds (distance) P-C4' energy: -80.621 flat angles C4'-P-C4' energy: -80.863 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -116.119 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1342.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.367974 (E_RNA) where: Base-Base interactions energy: -975.169 where: short stacking energy: -401.457 Base-Backbone interact. energy: -3.792 local terms energy: -364.406827 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -53.019 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1290.054562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.054562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.272495 (E_RNA) where: Base-Base interactions energy: -906.062 where: short stacking energy: -387.115 Base-Backbone interact. energy: -2.016 local terms energy: -384.194424 where: bonds (distance) C4'-P energy: -77.442 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -72.010 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -110.830 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1225.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.739970 (E_RNA) where: Base-Base interactions energy: -864.750 where: short stacking energy: -334.749 Base-Backbone interact. energy: -1.128 local terms energy: -360.861523 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -86.071 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1146.578787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.578787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.802053 (E_RNA) where: Base-Base interactions energy: -791.231 where: short stacking energy: -332.635 Base-Backbone interact. energy: -3.575 local terms energy: -353.995992 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -52.832 tors. eta vs tors. theta energy: -84.350 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1089.802449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.802449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.021954 (E_RNA) where: Base-Base interactions energy: -751.360 where: short stacking energy: -297.535 Base-Backbone interact. energy: 0.728 local terms energy: -341.390264 where: bonds (distance) C4'-P energy: -69.584 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -76.461 flat angles P-C4'-P energy: -53.013 tors. eta vs tors. theta energy: -76.363 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1070.193637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.193637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.975616 (E_RNA) where: Base-Base interactions energy: -752.136 where: short stacking energy: -307.140 Base-Backbone interact. energy: 0.498 local terms energy: -319.337976 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -86.608 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -968.399200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.399200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.651763 (E_RNA) where: Base-Base interactions energy: -687.655 where: short stacking energy: -284.036 Base-Backbone interact. energy: -0.594 local terms energy: -282.402824 where: bonds (distance) C4'-P energy: -63.216 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -986.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.924289 (E_RNA) where: Base-Base interactions energy: -688.393 where: short stacking energy: -269.024 Base-Backbone interact. energy: -1.322 local terms energy: -300.209196 where: bonds (distance) C4'-P energy: -59.411 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1405.713736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.288935 (E_RNA) where: Base-Base interactions energy: -987.691 where: short stacking energy: -412.975 Base-Backbone interact. energy: -1.674 local terms energy: -417.923913 where: bonds (distance) C4'-P energy: -75.635 bonds (distance) P-C4' energy: -81.070 flat angles C4'-P-C4' energy: -94.748 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -115.142 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1358.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.597194 (E_RNA) where: Base-Base interactions energy: -984.184 where: short stacking energy: -390.850 Base-Backbone interact. energy: -1.964 local terms energy: -373.449368 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -101.994 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1332.733089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.169587 (E_RNA) where: Base-Base interactions energy: -925.700 where: short stacking energy: -387.503 Base-Backbone interact. energy: -1.325 local terms energy: -407.145414 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -73.666 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -117.094 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1256.802309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.802309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.409719 (E_RNA) where: Base-Base interactions energy: -895.289 where: short stacking energy: -377.698 Base-Backbone interact. energy: -0.517 local terms energy: -362.603858 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -77.805 flat angles C4'-P-C4' energy: -81.068 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -90.706 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1220.305500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.305500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.863270 (E_RNA) where: Base-Base interactions energy: -862.225 where: short stacking energy: -338.065 Base-Backbone interact. energy: -1.580 local terms energy: -358.058308 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -68.585 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -58.665 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1138.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.609675 (E_RNA) where: Base-Base interactions energy: -805.239 where: short stacking energy: -339.856 Base-Backbone interact. energy: -0.662 local terms energy: -335.707995 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -80.880 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1074.531700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.531700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.675708 (E_RNA) where: Base-Base interactions energy: -751.152 where: short stacking energy: -306.153 Base-Backbone interact. energy: -2.028 local terms energy: -322.495364 where: bonds (distance) C4'-P energy: -72.225 bonds (distance) P-C4' energy: -62.881 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -78.271 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1084.469094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.469094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.293031 (E_RNA) where: Base-Base interactions energy: -785.810 where: short stacking energy: -324.591 Base-Backbone interact. energy: 3.853 local terms energy: -303.336386 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -64.951 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -75.143 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -997.564687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.564687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.120577 (E_RNA) where: Base-Base interactions energy: -698.872 where: short stacking energy: -280.896 Base-Backbone interact. energy: 0.638 local terms energy: -301.886385 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -962.151916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.151916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.184819 (E_RNA) where: Base-Base interactions energy: -670.443 where: short stacking energy: -260.251 Base-Backbone interact. energy: -0.736 local terms energy: -293.006441 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -63.905 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1400.631597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.631597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.678028 (E_RNA) where: Base-Base interactions energy: -983.483 where: short stacking energy: -422.464 Base-Backbone interact. energy: -3.969 local terms energy: -414.226362 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -126.441 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1354.207963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.207963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.988844 (E_RNA) where: Base-Base interactions energy: -974.108 where: short stacking energy: -388.761 Base-Backbone interact. energy: -4.572 local terms energy: -376.309042 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -79.805 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -101.509 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1355.983149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.570883 (E_RNA) where: Base-Base interactions energy: -963.978 where: short stacking energy: -404.236 Base-Backbone interact. energy: -2.041 local terms energy: -391.552240 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -84.575 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -110.385 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1287.488465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.488465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.870559 (E_RNA) where: Base-Base interactions energy: -902.014 where: short stacking energy: -370.143 Base-Backbone interact. energy: 0.385 local terms energy: -387.241945 where: bonds (distance) C4'-P energy: -73.058 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -83.769 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -98.971 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1229.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.716230 (E_RNA) where: Base-Base interactions energy: -893.428 where: short stacking energy: -352.555 Base-Backbone interact. energy: 1.353 local terms energy: -339.640438 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -92.725 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1142.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.536389 (E_RNA) where: Base-Base interactions energy: -804.284 where: short stacking energy: -327.976 Base-Backbone interact. energy: 0.128 local terms energy: -340.379943 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -79.209 flat angles P-C4'-P energy: -54.109 tors. eta vs tors. theta energy: -82.011 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1115.756478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.756478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.655909 (E_RNA) where: Base-Base interactions energy: -787.053 where: short stacking energy: -338.996 Base-Backbone interact. energy: -2.721 local terms energy: -327.881356 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -81.072 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1034.017335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.017335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.616018 (E_RNA) where: Base-Base interactions energy: -715.054 where: short stacking energy: -286.462 Base-Backbone interact. energy: 1.186 local terms energy: -321.747741 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -74.858 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -64.651 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -971.908071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.908071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.714734 (E_RNA) where: Base-Base interactions energy: -682.437 where: short stacking energy: -267.060 Base-Backbone interact. energy: -0.897 local terms energy: -290.380061 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -960.615449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.615449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.610637 (E_RNA) where: Base-Base interactions energy: -670.274 where: short stacking energy: -254.964 Base-Backbone interact. energy: 1.329 local terms energy: -293.664949 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -64.712 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1410.417029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.417029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.604475 (E_RNA) where: Base-Base interactions energy: -1001.104 where: short stacking energy: -431.127 Base-Backbone interact. energy: -2.009 local terms energy: -408.491854 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -88.860 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -126.460 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1384.151981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.151981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.871142 (E_RNA) where: Base-Base interactions energy: -996.702 where: short stacking energy: -414.642 Base-Backbone interact. energy: 0.812 local terms energy: -389.980918 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -103.467 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1335.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.449808 (E_RNA) where: Base-Base interactions energy: -950.857 where: short stacking energy: -389.365 Base-Backbone interact. energy: -1.133 local terms energy: -385.459425 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -110.498 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1299.502794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.502794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.941568 (E_RNA) where: Base-Base interactions energy: -937.972 where: short stacking energy: -388.138 Base-Backbone interact. energy: -2.950 local terms energy: -361.019969 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -71.809 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -103.195 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1237.139725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.139725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.728358 (E_RNA) where: Base-Base interactions energy: -871.707 where: short stacking energy: -347.187 Base-Backbone interact. energy: 0.643 local terms energy: -368.664820 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -61.444 tors. eta vs tors. theta energy: -98.857 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1148.072416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.072416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.124981 (E_RNA) where: Base-Base interactions energy: -833.866 where: short stacking energy: -350.719 Base-Backbone interact. energy: -2.490 local terms energy: -313.768388 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -70.260 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -80.409 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1089.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.108267 (E_RNA) where: Base-Base interactions energy: -760.967 where: short stacking energy: -303.940 Base-Backbone interact. energy: -1.017 local terms energy: -330.124557 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -78.511 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1049.091969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.091969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.046548 (E_RNA) where: Base-Base interactions energy: -718.781 where: short stacking energy: -303.714 Base-Backbone interact. energy: 0.908 local terms energy: -333.173037 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -71.336 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1029.550020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.550020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.631405 (E_RNA) where: Base-Base interactions energy: -712.119 where: short stacking energy: -292.526 Base-Backbone interact. energy: -1.953 local terms energy: -316.559335 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -77.505 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -70.756 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -995.443417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.443417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.003775 (E_RNA) where: Base-Base interactions energy: -710.791 where: short stacking energy: -304.578 Base-Backbone interact. energy: -0.195 local terms energy: -287.017630 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -72.366 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1393.414395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.363475 (E_RNA) where: Base-Base interactions energy: -1001.849 where: short stacking energy: -406.440 Base-Backbone interact. energy: 0.335 local terms energy: -392.849059 where: bonds (distance) C4'-P energy: -71.891 bonds (distance) P-C4' energy: -75.049 flat angles C4'-P-C4' energy: -82.718 flat angles P-C4'-P energy: -55.661 tors. eta vs tors. theta energy: -107.531 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1388.216144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.216144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.582260 (E_RNA) where: Base-Base interactions energy: -989.002 where: short stacking energy: -409.493 Base-Backbone interact. energy: -2.012 local terms energy: -398.567708 where: bonds (distance) C4'-P energy: -83.180 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -80.186 flat angles P-C4'-P energy: -52.907 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1341.368184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.368184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.750279 (E_RNA) where: Base-Base interactions energy: -928.954 where: short stacking energy: -390.482 Base-Backbone interact. energy: -2.266 local terms energy: -411.529720 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -72.334 flat angles C4'-P-C4' energy: -88.837 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -120.704 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1287.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.087372 (E_RNA) where: Base-Base interactions energy: -905.673 where: short stacking energy: -369.343 Base-Backbone interact. energy: -0.878 local terms energy: -381.536774 where: bonds (distance) C4'-P energy: -80.645 bonds (distance) P-C4' energy: -81.068 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -101.831 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1198.347058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.347058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.766464 (E_RNA) where: Base-Base interactions energy: -874.917 where: short stacking energy: -338.315 Base-Backbone interact. energy: 4.150 local terms energy: -329.999058 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -89.712 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1171.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.555566 (E_RNA) where: Base-Base interactions energy: -834.096 where: short stacking energy: -337.633 Base-Backbone interact. energy: 0.189 local terms energy: -338.649060 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -87.636 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1103.322721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.322721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.615600 (E_RNA) where: Base-Base interactions energy: -792.755 where: short stacking energy: -329.192 Base-Backbone interact. energy: 1.288 local terms energy: -314.148516 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -88.385 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1054.726136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.726136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.754214 (E_RNA) where: Base-Base interactions energy: -739.890 where: short stacking energy: -318.528 Base-Backbone interact. energy: -1.091 local terms energy: -316.773879 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -998.637716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.499716 (E_RNA) where: Base-Base interactions energy: -700.192 where: short stacking energy: -284.977 Base-Backbone interact. energy: -1.016 local terms energy: -299.291248 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -76.149 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -899.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.880055 (E_RNA) where: Base-Base interactions energy: -639.413 where: short stacking energy: -247.037 Base-Backbone interact. energy: 0.540 local terms energy: -263.007003 where: bonds (distance) C4'-P energy: -66.711 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1391.551490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.551490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.997442 (E_RNA) where: Base-Base interactions energy: -991.447 where: short stacking energy: -403.117 Base-Backbone interact. energy: 1.472 local terms energy: -403.022159 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -77.558 flat angles C4'-P-C4' energy: -88.412 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -105.105 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1386.021906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.021906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.046922 (E_RNA) where: Base-Base interactions energy: -966.668 where: short stacking energy: -406.946 Base-Backbone interact. energy: -1.561 local terms energy: -418.818079 where: bonds (distance) C4'-P energy: -78.793 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -86.250 flat angles P-C4'-P energy: -58.167 tors. eta vs tors. theta energy: -123.457 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1324.820936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.820936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.211265 (E_RNA) where: Base-Base interactions energy: -954.191 where: short stacking energy: -389.440 Base-Backbone interact. energy: -2.255 local terms energy: -369.764321 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -111.209 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1276.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.624627 (E_RNA) where: Base-Base interactions energy: -929.136 where: short stacking energy: -370.350 Base-Backbone interact. energy: 10.908 local terms energy: -360.396840 where: bonds (distance) C4'-P energy: -72.918 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -73.132 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -96.785 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1213.414572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.414572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.347238 (E_RNA) where: Base-Base interactions energy: -849.459 where: short stacking energy: -361.194 Base-Backbone interact. energy: -1.282 local terms energy: -364.606345 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -76.318 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -96.915 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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1140.385689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.385689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.813066 (E_RNA) where: Base-Base interactions energy: -795.266 where: short stacking energy: -326.972 Base-Backbone interact. energy: -1.912 local terms energy: -344.635642 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -47.850 tors. eta vs tors. theta energy: -92.091 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1074.915731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.915731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.841149 (E_RNA) where: Base-Base interactions energy: -736.970 where: short stacking energy: -297.190 Base-Backbone interact. energy: -2.173 local terms energy: -337.698002 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -66.642 flat angles P-C4'-P energy: -51.820 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1031.826442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.826442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.381428 (E_RNA) where: Base-Base interactions energy: -734.632 where: short stacking energy: -291.263 Base-Backbone interact. energy: 1.335 local terms energy: -301.083635 where: bonds (distance) C4'-P energy: -59.259 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -989.215576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.215576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.302834 (E_RNA) where: Base-Base interactions energy: -700.051 where: short stacking energy: -295.262 Base-Backbone interact. energy: -1.597 local terms energy: -289.654722 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -69.435 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -913.171280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.171280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.825306 (E_RNA) where: Base-Base interactions energy: -647.127 where: short stacking energy: -256.695 Base-Backbone interact. energy: -2.603 local terms energy: -269.095322 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: 5.654 (S_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: 354 Temperature: 0.900000 Total energy: -1393.515970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.515970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.601770 (E_RNA) where: Base-Base interactions energy: -1002.908 where: short stacking energy: -413.331 Base-Backbone interact. energy: 1.449 local terms energy: -394.143550 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -86.417 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -101.746 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: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1368.107416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.107416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.262192 (E_RNA) where: Base-Base interactions energy: -976.701 where: short stacking energy: -412.472 Base-Backbone interact. energy: -2.905 local terms energy: -390.656108 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -78.354 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -114.558 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1304.172001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.172001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.444582 (E_RNA) where: Base-Base interactions energy: -917.446 where: short stacking energy: -367.616 Base-Backbone interact. energy: 1.905 local terms energy: -389.903641 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -82.769 flat angles C4'-P-C4' energy: -77.211 flat angles P-C4'-P energy: -55.415 tors. eta vs tors. theta energy: -100.084 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1283.176575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.176575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.620632 (E_RNA) where: Base-Base interactions energy: -909.033 where: short stacking energy: -364.405 Base-Backbone interact. energy: -3.044 local terms energy: -372.543533 where: bonds (distance) C4'-P energy: -66.176 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -85.684 flat angles P-C4'-P energy: -55.323 tors. eta vs tors. theta energy: -98.576 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1197.667573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.667573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.515137 (E_RNA) where: Base-Base interactions energy: -840.454 where: short stacking energy: -339.469 Base-Backbone interact. energy: -3.309 local terms energy: -356.752371 where: bonds (distance) C4'-P energy: -66.904 bonds (distance) P-C4' energy: -78.785 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -91.857 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1161.621237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.621237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.386101 (E_RNA) where: Base-Base interactions energy: -822.843 where: short stacking energy: -332.048 Base-Backbone interact. energy: 0.327 local terms energy: -342.869789 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -73.408 flat angles C4'-P-C4' energy: -77.066 flat angles P-C4'-P energy: -51.110 tors. eta vs tors. theta energy: -81.366 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1108.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.132300 (E_RNA) where: Base-Base interactions energy: -777.309 where: short stacking energy: -323.472 Base-Backbone interact. energy: 0.347 local terms energy: -335.170148 where: bonds (distance) C4'-P energy: -72.509 bonds (distance) P-C4' energy: -67.820 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -78.104 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1006.541635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.541635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.351177 (E_RNA) where: Base-Base interactions energy: -716.700 where: short stacking energy: -292.887 Base-Backbone interact. energy: -1.673 local terms energy: -290.978267 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -967.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.359679 (E_RNA) where: Base-Base interactions energy: -690.779 where: short stacking energy: -268.175 Base-Backbone interact. energy: 1.412 local terms energy: -279.991987 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -55.487 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -979.970984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.970984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.407602 (E_RNA) where: Base-Base interactions energy: -680.306 where: short stacking energy: -281.977 Base-Backbone interact. energy: -2.110 local terms energy: -298.990927 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -72.571 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -67.398 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1394.729574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.007497 (E_RNA) where: Base-Base interactions energy: -978.045 where: short stacking energy: -398.827 Base-Backbone interact. energy: -1.383 local terms energy: -416.579703 where: bonds (distance) C4'-P energy: -82.133 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -109.435 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1384.534130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.534130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.065196 (E_RNA) where: Base-Base interactions energy: -964.214 where: short stacking energy: -413.910 Base-Backbone interact. energy: -1.067 local terms energy: -420.785090 where: bonds (distance) C4'-P energy: -77.930 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -93.341 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -119.707 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1316.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.061902 (E_RNA) where: Base-Base interactions energy: -950.690 where: short stacking energy: -381.623 Base-Backbone interact. energy: -1.541 local terms energy: -365.830187 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -67.369 flat angles C4'-P-C4' energy: -80.902 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1292.594824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.594824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.338861 (E_RNA) where: Base-Base interactions energy: -919.207 where: short stacking energy: -385.637 Base-Backbone interact. energy: -0.401 local terms energy: -374.730361 where: bonds (distance) C4'-P energy: -71.951 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -106.292 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1204.304881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.304881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.497863 (E_RNA) where: Base-Base interactions energy: -859.892 where: short stacking energy: -336.315 Base-Backbone interact. energy: -2.280 local terms energy: -345.325817 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -89.791 Dist. restrs. and SS energy: 3.193 (S_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: 355 Temperature: 1.150000 Total energy: -1176.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.728687 (E_RNA) where: Base-Base interactions energy: -847.457 where: short stacking energy: -358.003 Base-Backbone interact. energy: -2.003 local terms energy: -330.267875 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -63.825 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -87.725 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1101.817869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.817869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.722114 (E_RNA) where: Base-Base interactions energy: -781.092 where: short stacking energy: -333.619 Base-Backbone interact. energy: -1.476 local terms energy: -322.155014 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -81.597 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1015.948827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.948827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.625402 (E_RNA) where: Base-Base interactions energy: -719.992 where: short stacking energy: -309.749 Base-Backbone interact. energy: 0.348 local terms energy: -297.980487 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -79.432 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -969.178022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.180187 (E_RNA) where: Base-Base interactions energy: -673.090 where: short stacking energy: -271.138 Base-Backbone interact. energy: -1.531 local terms energy: -297.558827 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -957.606256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.606256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.783176 (E_RNA) where: Base-Base interactions energy: -667.363 where: short stacking energy: -286.756 Base-Backbone interact. energy: -0.848 local terms energy: -291.571861 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -66.635 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -70.735 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1382.406059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.406059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.939222 (E_RNA) where: Base-Base interactions energy: -984.696 where: short stacking energy: -393.792 Base-Backbone interact. energy: -1.114 local terms energy: -398.129504 where: bonds (distance) C4'-P energy: -78.691 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -107.593 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1397.616895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.616895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.119618 (E_RNA) where: Base-Base interactions energy: -973.903 where: short stacking energy: -409.147 Base-Backbone interact. energy: -2.116 local terms energy: -423.100000 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -90.571 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -124.834 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1318.730179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.730179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.541879 (E_RNA) where: Base-Base interactions energy: -925.450 where: short stacking energy: -374.383 Base-Backbone interact. energy: 0.492 local terms energy: -396.583731 where: bonds (distance) C4'-P energy: -81.063 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -83.181 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -105.640 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1299.179528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.179528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.139522 (E_RNA) where: Base-Base interactions energy: -911.780 where: short stacking energy: -369.545 Base-Backbone interact. energy: -3.445 local terms energy: -385.914609 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -112.643 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1229.063467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.063467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.605491 (E_RNA) where: Base-Base interactions energy: -878.646 where: short stacking energy: -357.158 Base-Backbone interact. energy: 0.844 local terms energy: -353.803851 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -79.053 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1174.128505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.648470 (E_RNA) where: Base-Base interactions energy: -837.184 where: short stacking energy: -322.618 Base-Backbone interact. energy: -0.749 local terms energy: -337.715388 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -89.084 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1101.102507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.102507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.224732 (E_RNA) where: Base-Base interactions energy: -763.426 where: short stacking energy: -317.312 Base-Backbone interact. energy: -0.814 local terms energy: -339.985255 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -67.594 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -84.357 Dist. restrs. and SS energy: 3.122 (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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1042.468393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.468393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.139797 (E_RNA) where: Base-Base interactions energy: -728.561 where: short stacking energy: -297.291 Base-Backbone interact. energy: 0.761 local terms energy: -317.339801 where: bonds (distance) C4'-P energy: -64.675 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -68.757 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -72.728 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1017.633867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.633867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.780097 (E_RNA) where: Base-Base interactions energy: -705.384 where: short stacking energy: -268.198 Base-Backbone interact. energy: 1.178 local terms energy: -315.574137 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -75.584 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -973.335314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.335314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.994974 (E_RNA) where: Base-Base interactions energy: -690.963 where: short stacking energy: -280.697 Base-Backbone interact. energy: -0.841 local terms energy: -284.190626 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -62.962 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1400.373312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.373312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.652776 (E_RNA) where: Base-Base interactions energy: -1017.554 where: short stacking energy: -404.892 Base-Backbone interact. energy: 4.970 local terms energy: -389.069295 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -76.416 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -98.685 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1384.278566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.278566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.783289 (E_RNA) where: Base-Base interactions energy: -977.486 where: short stacking energy: -413.963 Base-Backbone interact. energy: -2.046 local terms energy: -406.251202 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -55.209 tors. eta vs tors. theta energy: -118.552 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1337.702584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.702584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.542821 (E_RNA) where: Base-Base interactions energy: -936.677 where: short stacking energy: -399.449 Base-Backbone interact. energy: -1.826 local terms energy: -402.039868 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -57.736 tors. eta vs tors. theta energy: -112.933 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1280.945482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.945482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.952284 (E_RNA) where: Base-Base interactions energy: -909.357 where: short stacking energy: -379.156 Base-Backbone interact. energy: -2.171 local terms energy: -371.424447 where: bonds (distance) C4'-P energy: -72.989 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -57.900 tors. eta vs tors. theta energy: -106.577 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1237.324047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.324047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.877123 (E_RNA) where: Base-Base interactions energy: -889.753 where: short stacking energy: -367.534 Base-Backbone interact. energy: -4.680 local terms energy: -344.444807 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -103.226 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1167.731040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.731040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.980158 (E_RNA) where: Base-Base interactions energy: -839.964 where: short stacking energy: -320.449 Base-Backbone interact. energy: -0.631 local terms energy: -328.384864 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -87.839 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1119.534860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.534860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.150291 (E_RNA) where: Base-Base interactions energy: -804.158 where: short stacking energy: -326.528 Base-Backbone interact. energy: -1.503 local terms energy: -317.490020 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -71.166 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: 3.615 (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: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1015.111196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.111196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.831115 (E_RNA) where: Base-Base interactions energy: -719.623 where: short stacking energy: -304.925 Base-Backbone interact. energy: 3.215 local terms energy: -302.422368 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -72.666 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 3.720 (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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1011.015712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.015712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.970328 (E_RNA) where: Base-Base interactions energy: -707.253 where: short stacking energy: -291.292 Base-Backbone interact. energy: 6.070 local terms energy: -311.787632 where: bonds (distance) C4'-P energy: -62.999 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -72.803 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -940.773524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.773524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.834015 (E_RNA) where: Base-Base interactions energy: -642.518 where: short stacking energy: -240.903 Base-Backbone interact. energy: -0.857 local terms energy: -300.459363 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -54.248 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1389.060732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.060732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.823422 (E_RNA) where: Base-Base interactions energy: -1000.755 where: short stacking energy: -426.332 Base-Backbone interact. energy: -1.722 local terms energy: -388.346382 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -116.734 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1361.927982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.927982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.038910 (E_RNA) where: Base-Base interactions energy: -988.572 where: short stacking energy: -410.487 Base-Backbone interact. energy: 0.962 local terms energy: -375.429176 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -58.460 tors. eta vs tors. theta energy: -99.358 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1305.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.619239 (E_RNA) where: Base-Base interactions energy: -926.837 where: short stacking energy: -381.295 Base-Backbone interact. energy: -0.754 local terms energy: -381.027766 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -85.411 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -109.558 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1292.442424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.442424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.936721 (E_RNA) where: Base-Base interactions energy: -931.557 where: short stacking energy: -380.302 Base-Backbone interact. energy: -1.556 local terms energy: -360.823997 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -100.897 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1239.935192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.935192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.809791 (E_RNA) where: Base-Base interactions energy: -904.216 where: short stacking energy: -366.053 Base-Backbone interact. energy: -1.016 local terms energy: -337.577018 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -78.779 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -89.187 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1180.527074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.433960 (E_RNA) where: Base-Base interactions energy: -824.972 where: short stacking energy: -321.844 Base-Backbone interact. energy: -1.022 local terms energy: -356.439491 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -97.883 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1113.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.954307 (E_RNA) where: Base-Base interactions energy: -798.939 where: short stacking energy: -329.897 Base-Backbone interact. energy: 0.063 local terms energy: -317.079126 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -74.107 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1068.065080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.065080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.444571 (E_RNA) where: Base-Base interactions energy: -760.230 where: short stacking energy: -299.855 Base-Backbone interact. energy: -0.315 local terms energy: -308.899946 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -74.839 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -77.203 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -974.323170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.323170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.265566 (E_RNA) where: Base-Base interactions energy: -703.997 where: short stacking energy: -266.229 Base-Backbone interact. energy: -0.637 local terms energy: -272.632041 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -965.115953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.809200 (E_RNA) where: Base-Base interactions energy: -684.641 where: short stacking energy: -283.256 Base-Backbone interact. energy: -0.343 local terms energy: -284.825844 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -49.128 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 4.693 (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: 359 Temperature: 0.900000 Total energy: -1380.639331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.062400 (E_RNA) where: Base-Base interactions energy: -981.058 where: short stacking energy: -416.659 Base-Backbone interact. energy: -2.556 local terms energy: -398.449017 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -73.793 flat angles C4'-P-C4' energy: -86.699 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -120.303 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1375.580524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.580524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.161858 (E_RNA) where: Base-Base interactions energy: -985.965 where: short stacking energy: -401.871 Base-Backbone interact. energy: 0.746 local terms energy: -391.942809 where: bonds (distance) C4'-P energy: -68.779 bonds (distance) P-C4' energy: -77.684 flat angles C4'-P-C4' energy: -84.992 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -108.232 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1306.996837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.996837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.830836 (E_RNA) where: Base-Base interactions energy: -929.780 where: short stacking energy: -364.195 Base-Backbone interact. energy: -0.758 local terms energy: -379.292443 where: bonds (distance) C4'-P energy: -76.875 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -81.680 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -100.167 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1285.747642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.747642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.009010 (E_RNA) where: Base-Base interactions energy: -907.173 where: short stacking energy: -378.525 Base-Backbone interact. energy: -0.652 local terms energy: -379.183888 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -69.387 flat angles C4'-P-C4' energy: -81.299 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -113.510 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1218.027106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.027106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.202542 (E_RNA) where: Base-Base interactions energy: -873.547 where: short stacking energy: -341.893 Base-Backbone interact. energy: -0.585 local terms energy: -345.070635 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -50.700 tors. eta vs tors. theta energy: -90.261 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1190.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.690450 (E_RNA) where: Base-Base interactions energy: -853.414 where: short stacking energy: -350.586 Base-Backbone interact. energy: 1.293 local terms energy: -340.569217 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -79.675 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -90.647 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1095.116799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.116799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.291521 (E_RNA) where: Base-Base interactions energy: -776.870 where: short stacking energy: -311.882 Base-Backbone interact. energy: -1.055 local terms energy: -320.367025 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -65.043 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -82.159 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1012.339445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.339445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.181558 (E_RNA) where: Base-Base interactions energy: -720.820 where: short stacking energy: -281.401 Base-Backbone interact. energy: 0.741 local terms energy: -295.102484 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -67.016 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -981.763400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.763400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.290140 (E_RNA) where: Base-Base interactions energy: -713.106 where: short stacking energy: -284.965 Base-Backbone interact. energy: 0.291 local terms energy: -271.474992 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -43.411 tors. eta vs tors. theta energy: -62.571 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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -952.858060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.858060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.756040 (E_RNA) where: Base-Base interactions energy: -676.008 where: short stacking energy: -271.646 Base-Backbone interact. energy: -0.708 local terms energy: -278.040467 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -55.487 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1392.749100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.749100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.664235 (E_RNA) where: Base-Base interactions energy: -997.358 where: short stacking energy: -419.823 Base-Backbone interact. energy: -0.157 local terms energy: -396.149664 where: bonds (distance) C4'-P energy: -76.146 bonds (distance) P-C4' energy: -71.376 flat angles C4'-P-C4' energy: -81.858 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -105.813 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1347.878472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.878472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.481175 (E_RNA) where: Base-Base interactions energy: -955.086 where: short stacking energy: -401.641 Base-Backbone interact. energy: -1.689 local terms energy: -392.706168 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -81.127 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -117.865 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1324.998509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.998509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.952813 (E_RNA) where: Base-Base interactions energy: -941.495 where: short stacking energy: -373.120 Base-Backbone interact. energy: -1.227 local terms energy: -384.230361 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -79.401 flat angles C4'-P-C4' energy: -85.574 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -96.363 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1264.258232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.170788 (E_RNA) where: Base-Base interactions energy: -887.464 where: short stacking energy: -382.810 Base-Backbone interact. energy: -1.737 local terms energy: -375.970346 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -79.591 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -106.221 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1230.558894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.558894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.402878 (E_RNA) where: Base-Base interactions energy: -880.385 where: short stacking energy: -359.579 Base-Backbone interact. energy: 0.309 local terms energy: -352.326295 where: bonds (distance) C4'-P energy: -63.827 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -74.994 flat angles P-C4'-P energy: -58.735 tors. eta vs tors. theta energy: -91.841 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1209.547517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.547517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.501973 (E_RNA) where: Base-Base interactions energy: -852.551 where: short stacking energy: -358.116 Base-Backbone interact. energy: -1.080 local terms energy: -357.870144 where: bonds (distance) C4'-P energy: -65.475 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -98.877 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1140.784989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.784989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.612267 (E_RNA) where: Base-Base interactions energy: -803.694 where: short stacking energy: -331.116 Base-Backbone interact. energy: -2.252 local terms energy: -337.665642 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -90.811 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1004.509708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.509708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.401399 (E_RNA) where: Base-Base interactions energy: -696.581 where: short stacking energy: -298.401 Base-Backbone interact. energy: -1.194 local terms energy: -309.626082 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1001.946080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.946080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.700474 (E_RNA) where: Base-Base interactions energy: -710.839 where: short stacking energy: -282.058 Base-Backbone interact. energy: -1.965 local terms energy: -291.896557 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -985.184839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.184839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.577044 (E_RNA) where: Base-Base interactions energy: -690.273 where: short stacking energy: -263.631 Base-Backbone interact. energy: -2.700 local terms energy: -295.604028 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -63.634 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1402.031923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.031923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.072872 (E_RNA) where: Base-Base interactions energy: -1005.815 where: short stacking energy: -403.237 Base-Backbone interact. energy: -4.068 local terms energy: -394.189147 where: bonds (distance) C4'-P energy: -82.365 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1355.609903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.609903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.632992 (E_RNA) where: Base-Base interactions energy: -965.461 where: short stacking energy: -396.221 Base-Backbone interact. energy: -0.444 local terms energy: -391.727479 where: bonds (distance) C4'-P energy: -71.469 bonds (distance) P-C4' energy: -69.709 flat angles C4'-P-C4' energy: -88.220 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -111.745 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1317.402860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.402860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.013023 (E_RNA) where: Base-Base interactions energy: -946.855 where: short stacking energy: -370.012 Base-Backbone interact. energy: -0.608 local terms energy: -372.549248 where: bonds (distance) C4'-P energy: -68.665 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -75.567 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -98.308 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1242.224412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.224412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.189144 (E_RNA) where: Base-Base interactions energy: -876.838 where: short stacking energy: -345.743 Base-Backbone interact. energy: -1.297 local terms energy: -367.053833 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -70.504 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -95.755 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1204.885676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.885676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.088912 (E_RNA) where: Base-Base interactions energy: -843.859 where: short stacking energy: -345.386 Base-Backbone interact. energy: 0.380 local terms energy: -363.609971 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -70.455 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -90.114 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1121.952807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.952807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.382993 (E_RNA) where: Base-Base interactions energy: -789.353 where: short stacking energy: -335.394 Base-Backbone interact. energy: 2.952 local terms energy: -337.982308 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -70.565 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -79.974 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1163.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.279493 (E_RNA) where: Base-Base interactions energy: -855.301 where: short stacking energy: -326.609 Base-Backbone interact. energy: -0.555 local terms energy: -309.423424 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -83.730 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -979.769487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.769487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.679115 (E_RNA) where: Base-Base interactions energy: -671.477 where: short stacking energy: -266.170 Base-Backbone interact. energy: -4.199 local terms energy: -306.003796 where: bonds (distance) C4'-P energy: -70.683 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -69.241 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -63.424 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1050.507133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.507133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.013391 (E_RNA) where: Base-Base interactions energy: -752.215 where: short stacking energy: -305.909 Base-Backbone interact. energy: -1.938 local terms energy: -299.860865 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -68.184 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -83.283 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -964.955171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.955171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.692134 (E_RNA) where: Base-Base interactions energy: -705.441 where: short stacking energy: -298.550 Base-Backbone interact. energy: 0.886 local terms energy: -263.137803 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -61.905 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1398.713950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.713950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.674822 (E_RNA) where: Base-Base interactions energy: -1003.716 where: short stacking energy: -411.009 Base-Backbone interact. energy: -1.311 local terms energy: -394.648469 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -92.084 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -102.085 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1344.388839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.388839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.099469 (E_RNA) where: Base-Base interactions energy: -961.950 where: short stacking energy: -408.317 Base-Backbone interact. energy: -4.095 local terms energy: -380.054874 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -115.770 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1279.293867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.293867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.733519 (E_RNA) where: Base-Base interactions energy: -907.838 where: short stacking energy: -362.296 Base-Backbone interact. energy: -1.935 local terms energy: -370.959856 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -68.670 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1257.917251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.917251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.329288 (E_RNA) where: Base-Base interactions energy: -902.940 where: short stacking energy: -354.758 Base-Backbone interact. energy: -1.742 local terms energy: -355.647587 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -71.885 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -53.840 tors. eta vs tors. theta energy: -96.202 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1179.109281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.109281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.860514 (E_RNA) where: Base-Base interactions energy: -844.059 where: short stacking energy: -339.827 Base-Backbone interact. energy: 1.220 local terms energy: -339.021298 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -83.067 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1192.206302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.206302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.507318 (E_RNA) where: Base-Base interactions energy: -853.600 where: short stacking energy: -335.668 Base-Backbone interact. energy: -0.027 local terms energy: -341.879746 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: 3.301 (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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1132.425480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.425480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.852995 (E_RNA) where: Base-Base interactions energy: -818.045 where: short stacking energy: -319.670 Base-Backbone interact. energy: -1.983 local terms energy: -313.825250 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -80.594 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1068.799410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.799410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.027935 (E_RNA) where: Base-Base interactions energy: -752.565 where: short stacking energy: -307.932 Base-Backbone interact. energy: 0.757 local terms energy: -318.220796 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -89.172 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1019.511542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.511542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.611931 (E_RNA) where: Base-Base interactions energy: -734.430 where: short stacking energy: -311.002 Base-Backbone interact. energy: -0.885 local terms energy: -286.296897 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -72.320 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -910.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.548491 (E_RNA) where: Base-Base interactions energy: -620.464 where: short stacking energy: -245.498 Base-Backbone interact. energy: -0.059 local terms energy: -293.025408 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -62.607 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1395.380068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.380068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.254826 (E_RNA) where: Base-Base interactions energy: -988.981 where: short stacking energy: -394.295 Base-Backbone interact. energy: -3.030 local terms energy: -404.243760 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -80.453 flat angles C4'-P-C4' energy: -84.566 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -104.191 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1376.233422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.233422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.600832 (E_RNA) where: Base-Base interactions energy: -966.555 where: short stacking energy: -398.243 Base-Backbone interact. energy: -2.423 local terms energy: -408.623080 where: bonds (distance) C4'-P energy: -73.018 bonds (distance) P-C4' energy: -79.983 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -65.603 tors. eta vs tors. theta energy: -110.409 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1282.816966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.816966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.972361 (E_RNA) where: Base-Base interactions energy: -921.736 where: short stacking energy: -380.468 Base-Backbone interact. energy: -2.557 local terms energy: -359.679814 where: bonds (distance) C4'-P energy: -64.630 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -101.237 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1262.977689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.977689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.477396 (E_RNA) where: Base-Base interactions energy: -900.760 where: short stacking energy: -357.519 Base-Backbone interact. energy: -2.029 local terms energy: -363.688467 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -86.687 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1206.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.059810 (E_RNA) where: Base-Base interactions energy: -843.169 where: short stacking energy: -368.936 Base-Backbone interact. energy: -0.950 local terms energy: -364.940589 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -80.119 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -104.378 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1194.095374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.095374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.093489 (E_RNA) where: Base-Base interactions energy: -833.589 where: short stacking energy: -356.571 Base-Backbone interact. energy: -1.308 local terms energy: -362.196090 where: bonds (distance) C4'-P energy: -70.550 bonds (distance) P-C4' energy: -75.734 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -99.065 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1116.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.231356 (E_RNA) where: Base-Base interactions energy: -817.184 where: short stacking energy: -322.181 Base-Backbone interact. energy: -2.890 local terms energy: -299.157873 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -77.159 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1018.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.492591 (E_RNA) where: Base-Base interactions energy: -726.873 where: short stacking energy: -300.315 Base-Backbone interact. energy: -1.878 local terms energy: -291.741316 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1009.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.403956 (E_RNA) where: Base-Base interactions energy: -700.639 where: short stacking energy: -290.161 Base-Backbone interact. energy: 0.890 local terms energy: -313.654877 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -76.044 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -975.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.318786 (E_RNA) where: Base-Base interactions energy: -672.810 where: short stacking energy: -264.924 Base-Backbone interact. energy: -1.639 local terms energy: -302.869849 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -72.850 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -49.301 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1386.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.948027 (E_RNA) where: Base-Base interactions energy: -1003.087 where: short stacking energy: -404.922 Base-Backbone interact. energy: -2.203 local terms energy: -382.657455 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -104.796 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1347.016964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.016964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.834751 (E_RNA) where: Base-Base interactions energy: -969.482 where: short stacking energy: -396.137 Base-Backbone interact. energy: -1.964 local terms energy: -377.388662 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -87.473 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -103.276 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1280.539508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.539508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.045178 (E_RNA) where: Base-Base interactions energy: -900.352 where: short stacking energy: -365.336 Base-Backbone interact. energy: -2.435 local terms energy: -380.258954 where: bonds (distance) C4'-P energy: -70.934 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -83.992 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -92.195 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1291.063740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.063740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.016542 (E_RNA) where: Base-Base interactions energy: -916.225 where: short stacking energy: -357.697 Base-Backbone interact. energy: -0.844 local terms energy: -376.947413 where: bonds (distance) C4'-P energy: -75.470 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -79.505 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -95.394 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1204.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.163388 (E_RNA) where: Base-Base interactions energy: -848.614 where: short stacking energy: -333.191 Base-Backbone interact. energy: 0.178 local terms energy: -357.727602 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -83.077 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -86.974 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1166.646465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.646465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.387814 (E_RNA) where: Base-Base interactions energy: -799.002 where: short stacking energy: -339.530 Base-Backbone interact. energy: -2.823 local terms energy: -367.563386 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -77.216 flat angles C4'-P-C4' energy: -69.630 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -99.816 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1172.210708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.178391 (E_RNA) where: Base-Base interactions energy: -857.065 where: short stacking energy: -327.061 Base-Backbone interact. energy: 6.373 local terms energy: -324.485984 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -79.459 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1059.721828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.721828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.018462 (E_RNA) where: Base-Base interactions energy: -731.159 where: short stacking energy: -315.336 Base-Backbone interact. energy: -2.348 local terms energy: -328.511616 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -86.404 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1019.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.604421 (E_RNA) where: Base-Base interactions energy: -726.755 where: short stacking energy: -312.701 Base-Backbone interact. energy: -1.378 local terms energy: -293.470484 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -78.899 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -942.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.441354 (E_RNA) where: Base-Base interactions energy: -678.367 where: short stacking energy: -270.469 Base-Backbone interact. energy: 5.356 local terms energy: -273.431139 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -77.389 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1396.789986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.789986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.951669 (E_RNA) where: Base-Base interactions energy: -1003.589 where: short stacking energy: -399.413 Base-Backbone interact. energy: -3.010 local terms energy: -391.352447 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -69.497 flat angles C4'-P-C4' energy: -89.411 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1365.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.987794 (E_RNA) where: Base-Base interactions energy: -957.910 where: short stacking energy: -403.272 Base-Backbone interact. energy: -2.765 local terms energy: -406.313088 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -76.563 flat angles C4'-P-C4' energy: -91.641 flat angles P-C4'-P energy: -52.651 tors. eta vs tors. theta energy: -116.369 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1272.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.949051 (E_RNA) where: Base-Base interactions energy: -903.369 where: short stacking energy: -374.067 Base-Backbone interact. energy: 5.134 local terms energy: -376.713410 where: bonds (distance) C4'-P energy: -75.125 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -106.075 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1259.044473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.044473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.989938 (E_RNA) where: Base-Base interactions energy: -907.310 where: short stacking energy: -361.171 Base-Backbone interact. energy: -1.641 local terms energy: -351.039046 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -70.162 flat angles C4'-P-C4' energy: -82.563 flat angles P-C4'-P energy: -53.748 tors. eta vs tors. theta energy: -92.822 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1216.459660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.459660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.965619 (E_RNA) where: Base-Base interactions energy: -850.918 where: short stacking energy: -350.078 Base-Backbone interact. energy: -0.960 local terms energy: -366.087658 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -96.392 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1181.604970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.604970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.070949 (E_RNA) where: Base-Base interactions energy: -843.851 where: short stacking energy: -355.435 Base-Backbone interact. energy: -0.515 local terms energy: -340.705323 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -93.585 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1188.836230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.836230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.590458 (E_RNA) where: Base-Base interactions energy: -873.621 where: short stacking energy: -335.924 Base-Backbone interact. energy: -0.483 local terms energy: -318.486321 where: bonds (distance) C4'-P energy: -66.352 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1048.085608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.085608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.207226 (E_RNA) where: Base-Base interactions energy: -748.449 where: short stacking energy: -305.544 Base-Backbone interact. energy: 2.150 local terms energy: -302.907908 where: bonds (distance) C4'-P energy: -54.515 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -75.368 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -966.934574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.934574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.107986 (E_RNA) where: Base-Base interactions energy: -701.346 where: short stacking energy: -268.509 Base-Backbone interact. energy: 0.906 local terms energy: -269.667226 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -67.753 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -950.880860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.880860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.440539 (E_RNA) where: Base-Base interactions energy: -685.738 where: short stacking energy: -283.543 Base-Backbone interact. energy: 2.227 local terms energy: -269.929615 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1402.001445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.001445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.643868 (E_RNA) where: Base-Base interactions energy: -1016.022 where: short stacking energy: -411.982 Base-Backbone interact. energy: -1.684 local terms energy: -385.938693 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -73.846 flat angles C4'-P-C4' energy: -83.660 flat angles P-C4'-P energy: -61.063 tors. eta vs tors. theta energy: -109.466 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1367.916250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.916250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.577845 (E_RNA) where: Base-Base interactions energy: -969.787 where: short stacking energy: -403.375 Base-Backbone interact. energy: -1.005 local terms energy: -398.785778 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -73.554 flat angles C4'-P-C4' energy: -76.219 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -119.172 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1258.081359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.081359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.635994 (E_RNA) where: Base-Base interactions energy: -891.236 where: short stacking energy: -367.211 Base-Backbone interact. energy: -0.567 local terms energy: -367.832662 where: bonds (distance) C4'-P energy: -71.360 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -99.499 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1264.769932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.769932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.592503 (E_RNA) where: Base-Base interactions energy: -907.260 where: short stacking energy: -356.925 Base-Backbone interact. energy: -2.040 local terms energy: -357.291993 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -95.664 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1228.892511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.892511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.905695 (E_RNA) where: Base-Base interactions energy: -869.324 where: short stacking energy: -346.860 Base-Backbone interact. energy: -4.561 local terms energy: -356.020647 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1167.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.000031 (E_RNA) where: Base-Base interactions energy: -824.499 where: short stacking energy: -341.970 Base-Backbone interact. energy: 2.111 local terms energy: -347.611721 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -86.839 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: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1138.133879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.133879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.269047 (E_RNA) where: Base-Base interactions energy: -826.397 where: short stacking energy: -322.035 Base-Backbone interact. energy: 1.487 local terms energy: -317.359057 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1043.721932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.721932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.518431 (E_RNA) where: Base-Base interactions energy: -732.500 where: short stacking energy: -294.174 Base-Backbone interact. energy: 1.103 local terms energy: -315.121466 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -71.313 flat angles C4'-P-C4' energy: -68.902 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -73.758 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -991.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.284004 (E_RNA) where: Base-Base interactions energy: -689.129 where: short stacking energy: -280.649 Base-Backbone interact. energy: 0.054 local terms energy: -305.209544 where: bonds (distance) C4'-P energy: -65.549 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -65.200 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -936.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.468995 (E_RNA) where: Base-Base interactions energy: -678.912 where: short stacking energy: -273.448 Base-Backbone interact. energy: -0.058 local terms energy: -259.499127 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -47.307 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1398.662102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.662102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.024642 (E_RNA) where: Base-Base interactions energy: -1011.488 where: short stacking energy: -420.539 Base-Backbone interact. energy: -2.659 local terms energy: -385.877672 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -84.671 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -102.136 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1380.152668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.639768 (E_RNA) where: Base-Base interactions energy: -963.131 where: short stacking energy: -389.986 Base-Backbone interact. energy: -1.781 local terms energy: -416.727677 where: bonds (distance) C4'-P energy: -80.750 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -90.764 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -114.103 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1278.232138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.232138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.423965 (E_RNA) where: Base-Base interactions energy: -893.524 where: short stacking energy: -368.089 Base-Backbone interact. energy: -3.487 local terms energy: -383.413144 where: bonds (distance) C4'-P energy: -77.738 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -81.055 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -100.693 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1266.070517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.070517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.587213 (E_RNA) where: Base-Base interactions energy: -922.018 where: short stacking energy: -380.138 Base-Backbone interact. energy: -2.221 local terms energy: -343.348363 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -58.367 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -95.119 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1250.617275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.617275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.022559 (E_RNA) where: Base-Base interactions energy: -865.985 where: short stacking energy: -370.501 Base-Backbone interact. energy: 0.062 local terms energy: -386.099058 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -76.176 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -64.151 tors. eta vs tors. theta energy: -101.641 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1173.776199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.776199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.167352 (E_RNA) where: Base-Base interactions energy: -823.092 where: short stacking energy: -326.682 Base-Backbone interact. energy: 0.245 local terms energy: -353.320978 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -89.097 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1136.478363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.478363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.975142 (E_RNA) where: Base-Base interactions energy: -828.024 where: short stacking energy: -324.878 Base-Backbone interact. energy: -3.520 local terms energy: -309.431674 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -80.514 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -999.765131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.765131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.477404 (E_RNA) where: Base-Base interactions energy: -713.262 where: short stacking energy: -268.637 Base-Backbone interact. energy: 0.561 local terms energy: -290.776424 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -63.890 flat angles C4'-P-C4' energy: -68.392 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 3.712 (S_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: 367 Temperature: 1.300000 Total energy: -998.024705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.024705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.634115 (E_RNA) where: Base-Base interactions energy: -713.358 where: short stacking energy: -287.008 Base-Backbone interact. energy: 0.033 local terms energy: -287.309147 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 2.609 (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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -953.641366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.585722 (E_RNA) where: Base-Base interactions energy: -657.502 where: short stacking energy: -261.137 Base-Backbone interact. energy: -1.047 local terms energy: -297.037234 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -70.092 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1391.086691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.086691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.801187 (E_RNA) where: Base-Base interactions energy: -1005.541 where: short stacking energy: -412.802 Base-Backbone interact. energy: 1.398 local terms energy: -387.657621 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -75.435 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1373.343768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.343768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.441245 (E_RNA) where: Base-Base interactions energy: -971.130 where: short stacking energy: -410.430 Base-Backbone interact. energy: -0.873 local terms energy: -402.438327 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -111.710 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1293.604638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.604638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.621108 (E_RNA) where: Base-Base interactions energy: -929.124 where: short stacking energy: -384.321 Base-Backbone interact. energy: -0.191 local terms energy: -366.306119 where: bonds (distance) C4'-P energy: -73.138 bonds (distance) P-C4' energy: -71.322 flat angles C4'-P-C4' energy: -69.859 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -110.220 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1249.346314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.346314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.617919 (E_RNA) where: Base-Base interactions energy: -882.463 where: short stacking energy: -359.878 Base-Backbone interact. energy: 0.080 local terms energy: -368.234803 where: bonds (distance) C4'-P energy: -80.280 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -76.519 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -85.725 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1223.687158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.687158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.216249 (E_RNA) where: Base-Base interactions energy: -876.476 where: short stacking energy: -347.665 Base-Backbone interact. energy: -1.629 local terms energy: -347.111593 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1165.862704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.862704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.593571 (E_RNA) where: Base-Base interactions energy: -834.603 where: short stacking energy: -351.309 Base-Backbone interact. energy: -0.898 local terms energy: -333.092652 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -82.690 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1143.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.184030 (E_RNA) where: Base-Base interactions energy: -826.968 where: short stacking energy: -332.741 Base-Backbone interact. energy: -3.116 local terms energy: -317.100336 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -76.888 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -81.758 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1017.181657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.066627 (E_RNA) where: Base-Base interactions energy: -735.463 where: short stacking energy: -306.504 Base-Backbone interact. energy: 0.421 local terms energy: -285.024151 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -73.581 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -975.589213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.589213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.095324 (E_RNA) where: Base-Base interactions energy: -680.739 where: short stacking energy: -283.491 Base-Backbone interact. energy: 5.039 local terms energy: -302.394871 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -71.289 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -948.110715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.110715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.061286 (E_RNA) where: Base-Base interactions energy: -634.156 where: short stacking energy: -261.539 Base-Backbone interact. energy: -1.586 local terms energy: -315.319634 where: bonds (distance) C4'-P energy: -63.198 bonds (distance) P-C4' energy: -75.575 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1388.755397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.755397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.351893 (E_RNA) where: Base-Base interactions energy: -995.665 where: short stacking energy: -405.270 Base-Backbone interact. energy: -0.051 local terms energy: -394.636078 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -77.815 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -105.412 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1335.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.362039 (E_RNA) where: Base-Base interactions energy: -938.214 where: short stacking energy: -385.239 Base-Backbone interact. energy: -1.948 local terms energy: -397.199984 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -71.878 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -113.868 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1327.672630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.672630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.423374 (E_RNA) where: Base-Base interactions energy: -938.394 where: short stacking energy: -394.494 Base-Backbone interact. energy: -0.636 local terms energy: -390.392624 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -111.335 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1257.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.973818 (E_RNA) where: Base-Base interactions energy: -889.477 where: short stacking energy: -369.189 Base-Backbone interact. energy: -1.515 local terms energy: -367.981741 where: bonds (distance) C4'-P energy: -61.377 bonds (distance) P-C4' energy: -66.316 flat angles C4'-P-C4' energy: -91.772 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -104.898 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1220.623868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.623868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.698846 (E_RNA) where: Base-Base interactions energy: -867.429 where: short stacking energy: -352.435 Base-Backbone interact. energy: 0.369 local terms energy: -355.639112 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -56.577 tors. eta vs tors. theta energy: -95.447 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1223.647514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.647514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.555743 (E_RNA) where: Base-Base interactions energy: -885.405 where: short stacking energy: -365.550 Base-Backbone interact. energy: -2.356 local terms energy: -339.794436 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -99.294 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1109.368315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.368315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.033341 (E_RNA) where: Base-Base interactions energy: -780.788 where: short stacking energy: -313.175 Base-Backbone interact. energy: -1.887 local terms energy: -329.357811 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -79.306 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: 369 Temperature: 1.250000 Total energy: -999.138889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.138889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.796555 (E_RNA) where: Base-Base interactions energy: -712.016 where: short stacking energy: -296.232 Base-Backbone interact. energy: -0.515 local terms energy: -288.265437 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -73.508 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1014.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.557734 (E_RNA) where: Base-Base interactions energy: -713.906 where: short stacking energy: -277.017 Base-Backbone interact. energy: -0.156 local terms energy: -304.495484 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -73.077 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -71.432 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -935.630822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.630822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.377423 (E_RNA) where: Base-Base interactions energy: -662.988 where: short stacking energy: -261.717 Base-Backbone interact. energy: -1.150 local terms energy: -275.238943 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1391.966499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.966499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.188380 (E_RNA) where: Base-Base interactions energy: -997.392 where: short stacking energy: -411.109 Base-Backbone interact. energy: -0.068 local terms energy: -395.728129 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -87.210 flat angles C4'-P-C4' energy: -82.052 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -106.864 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1361.269345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.269345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.932735 (E_RNA) where: Base-Base interactions energy: -944.227 where: short stacking energy: -406.621 Base-Backbone interact. energy: -1.412 local terms energy: -417.294315 where: bonds (distance) C4'-P energy: -83.827 bonds (distance) P-C4' energy: -74.553 flat angles C4'-P-C4' energy: -88.601 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -116.881 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: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1317.561129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.561129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.745233 (E_RNA) where: Base-Base interactions energy: -939.596 where: short stacking energy: -390.490 Base-Backbone interact. energy: -0.824 local terms energy: -378.325261 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -65.661 flat angles C4'-P-C4' energy: -84.277 flat angles P-C4'-P energy: -54.636 tors. eta vs tors. theta energy: -104.857 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1232.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.642551 (E_RNA) where: Base-Base interactions energy: -874.290 where: short stacking energy: -352.727 Base-Backbone interact. energy: -4.221 local terms energy: -356.131385 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -68.219 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -82.660 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1237.561439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.561439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.438625 (E_RNA) where: Base-Base interactions energy: -870.930 where: short stacking energy: -359.200 Base-Backbone interact. energy: -2.721 local terms energy: -366.787710 where: bonds (distance) C4'-P energy: -65.884 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -98.338 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1181.551047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.551047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.166320 (E_RNA) where: Base-Base interactions energy: -826.228 where: short stacking energy: -330.941 Base-Backbone interact. energy: -2.396 local terms energy: -355.541651 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -96.477 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1103.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.097170 (E_RNA) where: Base-Base interactions energy: -775.711 where: short stacking energy: -326.183 Base-Backbone interact. energy: 1.168 local terms energy: -331.553808 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -67.218 flat angles C4'-P-C4' energy: -71.949 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1033.508191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.508191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.692918 (E_RNA) where: Base-Base interactions energy: -715.027 where: short stacking energy: -308.834 Base-Backbone interact. energy: -0.346 local terms energy: -320.319921 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -68.064 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -968.307928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.307928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.175117 (E_RNA) where: Base-Base interactions energy: -659.776 where: short stacking energy: -249.897 Base-Backbone interact. energy: -0.619 local terms energy: -308.779483 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -971.071409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.071409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.295097 (E_RNA) where: Base-Base interactions energy: -690.782 where: short stacking energy: -260.799 Base-Backbone interact. energy: -0.153 local terms energy: -283.360896 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 3.224 (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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1394.943015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.943015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.144165 (E_RNA) where: Base-Base interactions energy: -989.858 where: short stacking energy: -410.514 Base-Backbone interact. energy: -2.662 local terms energy: -403.624668 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -80.487 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -57.391 tors. eta vs tors. theta energy: -106.993 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1346.737063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.737063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.470096 (E_RNA) where: Base-Base interactions energy: -958.543 where: short stacking energy: -395.036 Base-Backbone interact. energy: -2.159 local terms energy: -387.768440 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -79.385 flat angles C4'-P-C4' energy: -77.016 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1334.530712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.856768 (E_RNA) where: Base-Base interactions energy: -958.211 where: short stacking energy: -406.103 Base-Backbone interact. energy: -1.639 local terms energy: -376.006912 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -86.778 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -113.402 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1279.350465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.350465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.786300 (E_RNA) where: Base-Base interactions energy: -924.106 where: short stacking energy: -362.720 Base-Backbone interact. energy: -2.309 local terms energy: -357.370999 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -63.326 flat angles C4'-P-C4' energy: -80.015 flat angles P-C4'-P energy: -46.772 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1208.349190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.349190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.347037 (E_RNA) where: Base-Base interactions energy: -846.597 where: short stacking energy: -366.758 Base-Backbone interact. energy: -3.063 local terms energy: -360.687312 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -98.624 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1213.172560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.172560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.125212 (E_RNA) where: Base-Base interactions energy: -878.725 where: short stacking energy: -342.357 Base-Backbone interact. energy: -2.740 local terms energy: -333.660511 where: bonds (distance) C4'-P energy: -68.546 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -72.953 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -89.899 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1112.891618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.564954 (E_RNA) where: Base-Base interactions energy: -786.709 where: short stacking energy: -307.179 Base-Backbone interact. energy: -1.767 local terms energy: -326.088417 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -73.948 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1056.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.228724 (E_RNA) where: Base-Base interactions energy: -720.462 where: short stacking energy: -304.155 Base-Backbone interact. energy: -1.783 local terms energy: -336.983758 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -83.437 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -976.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.897222 (E_RNA) where: Base-Base interactions energy: -672.661 where: short stacking energy: -257.519 Base-Backbone interact. energy: 0.086 local terms energy: -305.321962 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -65.272 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -954.468623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.468623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.977086 (E_RNA) where: Base-Base interactions energy: -651.806 where: short stacking energy: -250.985 Base-Backbone interact. energy: 0.871 local terms energy: -307.041381 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 3.508 (S_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: 372 Temperature: 0.900000 Total energy: -1393.529346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.529346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.600596 (E_RNA) where: Base-Base interactions energy: -988.544 where: short stacking energy: -405.302 Base-Backbone interact. energy: -1.448 local terms energy: -404.609305 where: bonds (distance) C4'-P energy: -76.180 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -83.794 flat angles P-C4'-P energy: -68.952 tors. eta vs tors. theta energy: -104.576 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: 372 Temperature: 0.950000 Total energy: -1349.008804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.008804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.873657 (E_RNA) where: Base-Base interactions energy: -944.102 where: short stacking energy: -400.740 Base-Backbone interact. energy: -1.078 local terms energy: -404.693697 where: bonds (distance) C4'-P energy: -73.162 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -115.528 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1327.233266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.233266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.159362 (E_RNA) where: Base-Base interactions energy: -933.966 where: short stacking energy: -400.850 Base-Backbone interact. energy: 0.240 local terms energy: -394.434028 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -89.654 flat angles P-C4'-P energy: -66.551 tors. eta vs tors. theta energy: -102.027 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1259.671208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.671208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.845181 (E_RNA) where: Base-Base interactions energy: -910.274 where: short stacking energy: -373.185 Base-Backbone interact. energy: -0.246 local terms energy: -351.324836 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -74.209 flat angles C4'-P-C4' energy: -72.372 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1226.804537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.804537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.281716 (E_RNA) where: Base-Base interactions energy: -870.086 where: short stacking energy: -354.177 Base-Backbone interact. energy: -1.525 local terms energy: -356.671587 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -79.575 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -100.116 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1191.661360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.661360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.796937 (E_RNA) where: Base-Base interactions energy: -851.568 where: short stacking energy: -344.187 Base-Backbone interact. energy: 1.635 local terms energy: -343.863897 where: bonds (distance) C4'-P energy: -59.206 bonds (distance) P-C4' energy: -74.045 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -92.517 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1102.250485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.250485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.389115 (E_RNA) where: Base-Base interactions energy: -787.205 where: short stacking energy: -306.082 Base-Backbone interact. energy: 0.255 local terms energy: -317.438403 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -74.465 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1053.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.380894 (E_RNA) where: Base-Base interactions energy: -746.433 where: short stacking energy: -319.038 Base-Backbone interact. energy: -0.079 local terms energy: -308.868852 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -52.211 tors. eta vs tors. theta energy: -84.845 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -986.254529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.254529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.888883 (E_RNA) where: Base-Base interactions energy: -689.620 where: short stacking energy: -262.303 Base-Backbone interact. energy: -0.565 local terms energy: -297.704534 where: bonds (distance) C4'-P energy: -56.939 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -74.691 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -59.948 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -978.255723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.072667 (E_RNA) where: Base-Base interactions energy: -698.656 where: short stacking energy: -277.994 Base-Backbone interact. energy: 1.798 local terms energy: -284.215257 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1407.747208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.747208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.821345 (E_RNA) where: Base-Base interactions energy: -991.580 where: short stacking energy: -403.257 Base-Backbone interact. energy: -1.703 local terms energy: -415.538529 where: bonds (distance) C4'-P energy: -79.887 bonds (distance) P-C4' energy: -79.577 flat angles C4'-P-C4' energy: -88.286 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -107.464 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1352.324550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.324550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.735058 (E_RNA) where: Base-Base interactions energy: -948.191 where: short stacking energy: -390.601 Base-Backbone interact. energy: -3.396 local terms energy: -402.147998 where: bonds (distance) C4'-P energy: -72.018 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -116.657 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1317.255623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.255623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.870879 (E_RNA) where: Base-Base interactions energy: -939.585 where: short stacking energy: -393.822 Base-Backbone interact. energy: -1.993 local terms energy: -378.293454 where: bonds (distance) C4'-P energy: -70.794 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -77.794 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -104.345 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1284.280490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.280490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.782851 (E_RNA) where: Base-Base interactions energy: -922.675 where: short stacking energy: -372.172 Base-Backbone interact. energy: -2.524 local terms energy: -361.583482 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -69.149 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -51.391 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1211.717040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.717040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.686596 (E_RNA) where: Base-Base interactions energy: -870.099 where: short stacking energy: -353.619 Base-Backbone interact. energy: 0.775 local terms energy: -344.363335 where: bonds (distance) C4'-P energy: -73.783 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -51.904 tors. eta vs tors. theta energy: -85.989 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1204.246448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.246448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.317791 (E_RNA) where: Base-Base interactions energy: -858.889 where: short stacking energy: -347.030 Base-Backbone interact. energy: -3.034 local terms energy: -344.395264 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -68.642 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -54.114 tors. eta vs tors. theta energy: -91.433 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1117.161757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.161757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.591399 (E_RNA) where: Base-Base interactions energy: -802.288 where: short stacking energy: -317.964 Base-Backbone interact. energy: 2.508 local terms energy: -319.812247 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -86.030 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1041.388257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.388257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.820663 (E_RNA) where: Base-Base interactions energy: -763.438 where: short stacking energy: -316.408 Base-Backbone interact. energy: -1.839 local terms energy: -277.543932 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -83.009 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1023.670970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.670970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.721200 (E_RNA) where: Base-Base interactions energy: -703.102 where: short stacking energy: -288.625 Base-Backbone interact. energy: -1.029 local terms energy: -321.590324 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -971.586516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.586516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.675246 (E_RNA) where: Base-Base interactions energy: -680.679 where: short stacking energy: -273.083 Base-Backbone interact. energy: -1.477 local terms energy: -291.519023 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -80.767 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1381.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.122837 (E_RNA) where: Base-Base interactions energy: -970.844 where: short stacking energy: -412.336 Base-Backbone interact. energy: -3.595 local terms energy: -408.683576 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -69.931 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -61.169 tors. eta vs tors. theta energy: -117.559 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1406.546431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.546431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.293554 (E_RNA) where: Base-Base interactions energy: -1009.749 where: short stacking energy: -423.519 Base-Backbone interact. energy: -2.593 local terms energy: -394.950674 where: bonds (distance) C4'-P energy: -77.090 bonds (distance) P-C4' energy: -79.716 flat angles C4'-P-C4' energy: -81.193 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -105.698 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1288.483399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.483399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.938684 (E_RNA) where: Base-Base interactions energy: -889.760 where: short stacking energy: -380.648 Base-Backbone interact. energy: -3.045 local terms energy: -398.132936 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -74.764 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -101.403 Dist. restrs. and SS energy: 2.455 (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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1268.208381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.208381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.673871 (E_RNA) where: Base-Base interactions energy: -917.758 where: short stacking energy: -373.123 Base-Backbone interact. energy: -3.544 local terms energy: -348.372033 where: bonds (distance) C4'-P energy: -71.900 bonds (distance) P-C4' energy: -61.348 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -95.281 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1241.925707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.925707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.826833 (E_RNA) where: Base-Base interactions energy: -879.143 where: short stacking energy: -341.596 Base-Backbone interact. energy: -0.735 local terms energy: -363.948943 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -93.609 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1208.361687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.361687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.324045 (E_RNA) where: Base-Base interactions energy: -864.467 where: short stacking energy: -354.170 Base-Backbone interact. energy: -3.152 local terms energy: -342.705304 where: bonds (distance) C4'-P energy: -68.863 bonds (distance) P-C4' energy: -71.301 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -92.980 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1112.329388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.329388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.317906 (E_RNA) where: Base-Base interactions energy: -818.124 where: short stacking energy: -328.760 Base-Backbone interact. energy: -1.996 local terms energy: -295.197951 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -76.708 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1024.415349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.415349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.077122 (E_RNA) where: Base-Base interactions energy: -701.263 where: short stacking energy: -300.154 Base-Backbone interact. energy: 0.365 local terms energy: -327.179107 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 3.662 (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: 374 Temperature: 1.300000 Total energy: -974.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.471588 (E_RNA) where: Base-Base interactions energy: -689.421 where: short stacking energy: -273.405 Base-Backbone interact. energy: -1.437 local terms energy: -290.614142 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -60.852 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -948.578663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.578663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.613083 (E_RNA) where: Base-Base interactions energy: -655.347 where: short stacking energy: -266.961 Base-Backbone interact. energy: -1.872 local terms energy: -293.393530 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -66.219 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -55.080 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1384.250668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.250668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.649889 (E_RNA) where: Base-Base interactions energy: -964.150 where: short stacking energy: -419.156 Base-Backbone interact. energy: -4.548 local terms energy: -416.952497 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -84.438 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -111.679 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1374.109476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.656208 (E_RNA) where: Base-Base interactions energy: -974.402 where: short stacking energy: -392.400 Base-Backbone interact. energy: -0.853 local terms energy: -399.401826 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -107.724 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1287.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.989540 (E_RNA) where: Base-Base interactions energy: -915.722 where: short stacking energy: -382.297 Base-Backbone interact. energy: -2.647 local terms energy: -371.621230 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -79.579 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -105.115 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1242.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.636698 (E_RNA) where: Base-Base interactions energy: -867.389 where: short stacking energy: -360.826 Base-Backbone interact. energy: -4.304 local terms energy: -373.943755 where: bonds (distance) C4'-P energy: -75.718 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -94.440 Dist. restrs. and SS energy: 3.216 (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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1259.874042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.375831 (E_RNA) where: Base-Base interactions energy: -903.979 where: short stacking energy: -375.972 Base-Backbone interact. energy: -0.797 local terms energy: -356.600202 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -98.822 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1182.673120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.673120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.844703 (E_RNA) where: Base-Base interactions energy: -861.617 where: short stacking energy: -335.857 Base-Backbone interact. energy: -3.065 local terms energy: -320.162578 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -83.578 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1104.052606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.052606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.250889 (E_RNA) where: Base-Base interactions energy: -780.551 where: short stacking energy: -319.083 Base-Backbone interact. energy: 0.802 local terms energy: -327.501804 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -67.555 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -86.677 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1048.427142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.427142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.672819 (E_RNA) where: Base-Base interactions energy: -739.210 where: short stacking energy: -303.420 Base-Backbone interact. energy: 0.225 local terms energy: -310.687727 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -68.281 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -68.169 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -995.261805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.261805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.074890 (E_RNA) where: Base-Base interactions energy: -702.408 where: short stacking energy: -286.675 Base-Backbone interact. energy: -2.580 local terms energy: -292.086679 where: bonds (distance) C4'-P energy: -65.829 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -64.521 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -961.424330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.424330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.880281 (E_RNA) where: Base-Base interactions energy: -681.392 where: short stacking energy: -275.881 Base-Backbone interact. energy: 0.553 local terms energy: -284.041529 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1388.958967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.958967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.508045 (E_RNA) where: Base-Base interactions energy: -982.462 where: short stacking energy: -404.069 Base-Backbone interact. energy: -1.931 local terms energy: -406.115345 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -85.148 flat angles C4'-P-C4' energy: -92.124 flat angles P-C4'-P energy: -60.008 tors. eta vs tors. theta energy: -101.572 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1362.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.469657 (E_RNA) where: Base-Base interactions energy: -937.977 where: short stacking energy: -395.596 Base-Backbone interact. energy: -1.200 local terms energy: -425.292543 where: bonds (distance) C4'-P energy: -85.872 bonds (distance) P-C4' energy: -80.125 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -63.273 tors. eta vs tors. theta energy: -112.806 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1295.090376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.090376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.500667 (E_RNA) where: Base-Base interactions energy: -911.914 where: short stacking energy: -367.955 Base-Backbone interact. energy: -2.384 local terms energy: -382.202087 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -75.473 flat angles C4'-P-C4' energy: -80.456 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -100.727 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1261.913618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.913618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.696867 (E_RNA) where: Base-Base interactions energy: -898.730 where: short stacking energy: -356.229 Base-Backbone interact. energy: -1.848 local terms energy: -363.118361 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -95.762 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1281.247933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.247933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.441821 (E_RNA) where: Base-Base interactions energy: -933.514 where: short stacking energy: -368.380 Base-Backbone interact. energy: -0.416 local terms energy: -349.511653 where: bonds (distance) C4'-P energy: -63.752 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -95.237 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1189.624691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.624691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.337855 (E_RNA) where: Base-Base interactions energy: -834.586 where: short stacking energy: -319.272 Base-Backbone interact. energy: -1.841 local terms energy: -356.911504 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -75.611 flat angles C4'-P-C4' energy: -76.662 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -89.176 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: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1105.822496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.822496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.028198 (E_RNA) where: Base-Base interactions energy: -796.071 where: short stacking energy: -331.880 Base-Backbone interact. energy: 0.902 local terms energy: -312.859333 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 2.206 (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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1068.388112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.388112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.628801 (E_RNA) where: Base-Base interactions energy: -741.633 where: short stacking energy: -303.275 Base-Backbone interact. energy: -0.826 local terms energy: -327.169562 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -74.505 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -975.726179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.726179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.591166 (E_RNA) where: Base-Base interactions energy: -672.467 where: short stacking energy: -289.868 Base-Backbone interact. energy: 0.929 local terms energy: -307.053219 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -78.991 flat angles P-C4'-P energy: -53.164 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -959.971591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.971591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.477760 (E_RNA) where: Base-Base interactions energy: -710.434 where: short stacking energy: -284.266 Base-Backbone interact. energy: -0.184 local terms energy: -254.859989 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1371.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.239111 (E_RNA) where: Base-Base interactions energy: -991.849 where: short stacking energy: -402.784 Base-Backbone interact. energy: -1.839 local terms energy: -378.551183 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -107.626 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1339.898869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.898869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.244670 (E_RNA) where: Base-Base interactions energy: -953.881 where: short stacking energy: -395.732 Base-Backbone interact. energy: -2.274 local terms energy: -385.090525 where: bonds (distance) C4'-P energy: -77.940 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -81.109 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -113.823 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1287.302321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.302321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.549793 (E_RNA) where: Base-Base interactions energy: -903.280 where: short stacking energy: -384.259 Base-Backbone interact. energy: -0.839 local terms energy: -385.430264 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -77.347 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -103.319 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1274.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.920531 (E_RNA) where: Base-Base interactions energy: -922.482 where: short stacking energy: -372.593 Base-Backbone interact. energy: -1.696 local terms energy: -352.742695 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -98.462 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1224.521866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.521866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.805540 (E_RNA) where: Base-Base interactions energy: -857.094 where: short stacking energy: -341.713 Base-Backbone interact. energy: 0.365 local terms energy: -369.076496 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -90.267 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1212.860635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.860635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.639898 (E_RNA) where: Base-Base interactions energy: -885.846 where: short stacking energy: -349.234 Base-Backbone interact. energy: -3.664 local terms energy: -327.130677 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -68.603 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -88.222 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1097.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.262117 (E_RNA) where: Base-Base interactions energy: -762.140 where: short stacking energy: -317.046 Base-Backbone interact. energy: -0.938 local terms energy: -335.184676 where: bonds (distance) C4'-P energy: -75.547 bonds (distance) P-C4' energy: -71.184 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -75.471 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1019.825139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.825139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.772765 (E_RNA) where: Base-Base interactions energy: -709.989 where: short stacking energy: -268.378 Base-Backbone interact. energy: 0.048 local terms energy: -311.831318 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1007.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.620344 (E_RNA) where: Base-Base interactions energy: -711.215 where: short stacking energy: -283.082 Base-Backbone interact. energy: 3.751 local terms energy: -301.156470 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -80.112 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -76.716 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -945.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.631667 (E_RNA) where: Base-Base interactions energy: -665.153 where: short stacking energy: -262.680 Base-Backbone interact. energy: -0.914 local terms energy: -282.564574 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -71.903 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -57.502 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1410.408098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.408098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.772291 (E_RNA) where: Base-Base interactions energy: -1010.209 where: short stacking energy: -406.424 Base-Backbone interact. energy: -4.772 local terms energy: -396.791208 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -109.871 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1377.339948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.339948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.372632 (E_RNA) where: Base-Base interactions energy: -955.761 where: short stacking energy: -390.195 Base-Backbone interact. energy: -1.045 local terms energy: -423.567254 where: bonds (distance) C4'-P energy: -82.460 bonds (distance) P-C4' energy: -83.411 flat angles C4'-P-C4' energy: -83.176 flat angles P-C4'-P energy: -66.372 tors. eta vs tors. theta energy: -108.149 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1313.376653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.376653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.673696 (E_RNA) where: Base-Base interactions energy: -925.782 where: short stacking energy: -385.159 Base-Backbone interact. energy: -1.691 local terms energy: -388.200452 where: bonds (distance) C4'-P energy: -80.782 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -101.583 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1265.957053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.957053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.635801 (E_RNA) where: Base-Base interactions energy: -886.777 where: short stacking energy: -362.410 Base-Backbone interact. energy: 0.817 local terms energy: -382.675790 where: bonds (distance) C4'-P energy: -69.546 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -81.600 flat angles P-C4'-P energy: -63.509 tors. eta vs tors. theta energy: -105.863 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1206.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.345737 (E_RNA) where: Base-Base interactions energy: -876.848 where: short stacking energy: -355.123 Base-Backbone interact. energy: -1.914 local terms energy: -332.583654 where: bonds (distance) C4'-P energy: -71.437 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -91.636 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1191.626183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.626183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.211005 (E_RNA) where: Base-Base interactions energy: -859.221 where: short stacking energy: -366.300 Base-Backbone interact. energy: 0.680 local terms energy: -334.669896 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -92.820 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1114.988299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.988299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.130162 (E_RNA) where: Base-Base interactions energy: -784.324 where: short stacking energy: -325.016 Base-Backbone interact. energy: -0.064 local terms energy: -331.742247 where: bonds (distance) C4'-P energy: -72.433 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1041.119744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.119744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.335316 (E_RNA) where: Base-Base interactions energy: -747.754 where: short stacking energy: -295.319 Base-Backbone interact. energy: -0.056 local terms energy: -295.524747 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -985.797853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.797853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.427213 (E_RNA) where: Base-Base interactions energy: -697.450 where: short stacking energy: -274.272 Base-Backbone interact. energy: -0.749 local terms energy: -289.229045 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -923.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.044656 (E_RNA) where: Base-Base interactions energy: -640.693 where: short stacking energy: -258.839 Base-Backbone interact. energy: -1.209 local terms energy: -284.142351 where: bonds (distance) C4'-P energy: -55.906 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -51.940 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1391.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.543695 (E_RNA) where: Base-Base interactions energy: -994.322 where: short stacking energy: -389.446 Base-Backbone interact. energy: -1.260 local terms energy: -397.962184 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -78.675 flat angles C4'-P-C4' energy: -92.038 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -106.844 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1365.924312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.267882 (E_RNA) where: Base-Base interactions energy: -962.904 where: short stacking energy: -402.276 Base-Backbone interact. energy: -2.455 local terms energy: -402.908765 where: bonds (distance) C4'-P energy: -78.599 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -57.401 tors. eta vs tors. theta energy: -107.074 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1297.922466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.922466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.547431 (E_RNA) where: Base-Base interactions energy: -921.075 where: short stacking energy: -382.328 Base-Backbone interact. energy: -1.535 local terms energy: -376.937384 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -101.465 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1257.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.377696 (E_RNA) where: Base-Base interactions energy: -890.130 where: short stacking energy: -387.067 Base-Backbone interact. energy: 0.416 local terms energy: -369.664010 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -69.340 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -103.979 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1237.378929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.378929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.355811 (E_RNA) where: Base-Base interactions energy: -893.275 where: short stacking energy: -363.695 Base-Backbone interact. energy: -1.929 local terms energy: -346.151861 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -84.281 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -98.232 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1137.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.798147 (E_RNA) where: Base-Base interactions energy: -790.770 where: short stacking energy: -325.896 Base-Backbone interact. energy: -2.022 local terms energy: -347.006430 where: bonds (distance) C4'-P energy: -81.011 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -80.400 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -84.571 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1101.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.236152 (E_RNA) where: Base-Base interactions energy: -782.822 where: short stacking energy: -330.309 Base-Backbone interact. energy: -0.379 local terms energy: -321.035063 where: bonds (distance) C4'-P energy: -66.770 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -86.770 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1060.793376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.793376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.029306 (E_RNA) where: Base-Base interactions energy: -737.082 where: short stacking energy: -313.187 Base-Backbone interact. energy: -0.535 local terms energy: -324.412330 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -82.524 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -79.818 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1004.114543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.993225 (E_RNA) where: Base-Base interactions energy: -721.289 where: short stacking energy: -282.961 Base-Backbone interact. energy: -0.911 local terms energy: -282.793716 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -61.680 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -70.294 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -921.722019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.722019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.944093 (E_RNA) where: Base-Base interactions energy: -650.560 where: short stacking energy: -278.309 Base-Backbone interact. energy: -0.107 local terms energy: -275.277081 where: bonds (distance) C4'-P energy: -62.504 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -59.214 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1394.679947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.679947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.091470 (E_RNA) where: Base-Base interactions energy: -986.003 where: short stacking energy: -413.661 Base-Backbone interact. energy: -1.002 local terms energy: -409.086420 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -90.420 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -124.224 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1351.435034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.435034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.915113 (E_RNA) where: Base-Base interactions energy: -975.106 where: short stacking energy: -391.000 Base-Backbone interact. energy: 1.577 local terms energy: -379.386276 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -78.883 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -100.608 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1283.391180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.391180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.761322 (E_RNA) where: Base-Base interactions energy: -909.960 where: short stacking energy: -352.282 Base-Backbone interact. energy: -0.913 local terms energy: -373.888803 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -72.229 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -96.797 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1258.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.606034 (E_RNA) where: Base-Base interactions energy: -884.568 where: short stacking energy: -379.308 Base-Backbone interact. energy: -1.724 local terms energy: -374.314248 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -99.216 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1229.225550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.225550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.183557 (E_RNA) where: Base-Base interactions energy: -892.954 where: short stacking energy: -361.548 Base-Backbone interact. energy: -0.390 local terms energy: -339.839474 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -75.734 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -102.468 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1139.393148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.393148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.104959 (E_RNA) where: Base-Base interactions energy: -787.721 where: short stacking energy: -329.499 Base-Backbone interact. energy: 1.357 local terms energy: -354.741367 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -92.419 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1134.432970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.432970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.245521 (E_RNA) where: Base-Base interactions energy: -788.815 where: short stacking energy: -314.640 Base-Backbone interact. energy: -1.570 local terms energy: -346.860940 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -80.592 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -92.747 Dist. restrs. and SS energy: 2.813 (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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1033.133373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.133373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.543936 (E_RNA) where: Base-Base interactions energy: -712.856 where: short stacking energy: -299.638 Base-Backbone interact. energy: -1.575 local terms energy: -322.113447 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -51.677 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1009.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.056270 (E_RNA) where: Base-Base interactions energy: -705.093 where: short stacking energy: -279.664 Base-Backbone interact. energy: -0.055 local terms energy: -305.908891 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -77.418 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: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -980.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.125951 (E_RNA) where: Base-Base interactions energy: -695.782 where: short stacking energy: -279.031 Base-Backbone interact. energy: -0.133 local terms energy: -288.210646 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 3.894 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1393.212813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.212813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.803182 (E_RNA) where: Base-Base interactions energy: -981.798 where: short stacking energy: -417.765 Base-Backbone interact. energy: -1.609 local terms energy: -411.396170 where: bonds (distance) C4'-P energy: -79.755 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -84.077 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -114.361 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1363.201949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.201949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.656436 (E_RNA) where: Base-Base interactions energy: -975.929 where: short stacking energy: -395.493 Base-Backbone interact. energy: -2.914 local terms energy: -385.813885 where: bonds (distance) C4'-P energy: -77.151 bonds (distance) P-C4' energy: -74.231 flat angles C4'-P-C4' energy: -79.976 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -102.587 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: 381 Temperature: 1.000000 Total energy: -1314.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.912722 (E_RNA) where: Base-Base interactions energy: -908.079 where: short stacking energy: -377.885 Base-Backbone interact. energy: -1.665 local terms energy: -406.168137 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -77.607 flat angles C4'-P-C4' energy: -86.025 flat angles P-C4'-P energy: -59.689 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1264.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.237867 (E_RNA) where: Base-Base interactions energy: -871.889 where: short stacking energy: -363.437 Base-Backbone interact. energy: -3.490 local terms energy: -390.859178 where: bonds (distance) C4'-P energy: -79.295 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -75.464 flat angles P-C4'-P energy: -54.737 tors. eta vs tors. theta energy: -103.353 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1241.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.038943 (E_RNA) where: Base-Base interactions energy: -899.334 where: short stacking energy: -351.041 Base-Backbone interact. energy: -1.375 local terms energy: -344.330180 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -80.752 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -87.940 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1143.455281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.455281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.434851 (E_RNA) where: Base-Base interactions energy: -804.537 where: short stacking energy: -328.483 Base-Backbone interact. energy: -1.856 local terms energy: -340.041543 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -90.868 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1140.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.116409 (E_RNA) where: Base-Base interactions energy: -825.516 where: short stacking energy: -327.987 Base-Backbone interact. energy: -1.604 local terms energy: -315.996336 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -65.286 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1005.533085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.533085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.188971 (E_RNA) where: Base-Base interactions energy: -715.899 where: short stacking energy: -308.301 Base-Backbone interact. energy: -0.760 local terms energy: -293.529194 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -70.781 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -71.686 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -972.488012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.488012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.978125 (E_RNA) where: Base-Base interactions energy: -680.798 where: short stacking energy: -283.764 Base-Backbone interact. energy: 2.132 local terms energy: -296.312026 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -67.995 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -957.650398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.650398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.596357 (E_RNA) where: Base-Base interactions energy: -701.866 where: short stacking energy: -269.539 Base-Backbone interact. energy: -0.639 local terms energy: -259.090558 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -57.014 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1391.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.735713 (E_RNA) where: Base-Base interactions energy: -967.573 where: short stacking energy: -411.637 Base-Backbone interact. energy: -0.301 local terms energy: -425.861194 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -66.923 flat angles C4'-P-C4' energy: -95.564 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -120.951 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1377.873576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.873576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.691819 (E_RNA) where: Base-Base interactions energy: -1001.636 where: short stacking energy: -399.472 Base-Backbone interact. energy: -0.902 local terms energy: -377.154189 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -71.902 flat angles C4'-P-C4' energy: -88.126 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -94.070 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1300.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.431484 (E_RNA) where: Base-Base interactions energy: -927.852 where: short stacking energy: -374.602 Base-Backbone interact. energy: 3.301 local terms energy: -377.880028 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -89.004 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -106.357 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1280.836082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.836082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.376196 (E_RNA) where: Base-Base interactions energy: -907.356 where: short stacking energy: -362.883 Base-Backbone interact. energy: -3.773 local terms energy: -371.247084 where: bonds (distance) C4'-P energy: -68.260 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -78.060 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -99.892 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1243.067205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.067205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.160733 (E_RNA) where: Base-Base interactions energy: -880.867 where: short stacking energy: -364.191 Base-Backbone interact. energy: -2.522 local terms energy: -362.771810 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -67.205 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -94.721 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1150.677039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.677039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.197801 (E_RNA) where: Base-Base interactions energy: -811.705 where: short stacking energy: -320.286 Base-Backbone interact. energy: 0.573 local terms energy: -343.065702 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -69.046 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -93.881 Dist. restrs. and SS energy: 3.521 (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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1103.593130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.593130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.946416 (E_RNA) where: Base-Base interactions energy: -776.255 where: short stacking energy: -304.576 Base-Backbone interact. energy: 0.562 local terms energy: -329.253572 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -72.034 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1039.691077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.691077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.735442 (E_RNA) where: Base-Base interactions energy: -746.823 where: short stacking energy: -314.131 Base-Backbone interact. energy: 0.373 local terms energy: -295.285194 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -73.495 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -981.395211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.395211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.660160 (E_RNA) where: Base-Base interactions energy: -692.951 where: short stacking energy: -276.050 Base-Backbone interact. energy: -1.163 local terms energy: -289.546110 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -62.731 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -950.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.699788 (E_RNA) where: Base-Base interactions energy: -677.691 where: short stacking energy: -266.704 Base-Backbone interact. energy: -0.582 local terms energy: -274.426244 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1400.806572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.806572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.141565 (E_RNA) where: Base-Base interactions energy: -986.293 where: short stacking energy: -417.810 Base-Backbone interact. energy: -1.938 local terms energy: -413.911015 where: bonds (distance) C4'-P energy: -80.376 bonds (distance) P-C4' energy: -75.366 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -61.649 tors. eta vs tors. theta energy: -116.262 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1389.642001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.642001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.441486 (E_RNA) where: Base-Base interactions energy: -998.655 where: short stacking energy: -399.603 Base-Backbone interact. energy: -0.887 local terms energy: -390.899533 where: bonds (distance) C4'-P energy: -72.629 bonds (distance) P-C4' energy: -76.929 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1328.550979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.550979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.757055 (E_RNA) where: Base-Base interactions energy: -927.566 where: short stacking energy: -383.793 Base-Backbone interact. energy: -2.526 local terms energy: -399.665876 where: bonds (distance) C4'-P energy: -77.456 bonds (distance) P-C4' energy: -80.481 flat angles C4'-P-C4' energy: -86.933 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -104.009 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1283.678091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.678091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.527556 (E_RNA) where: Base-Base interactions energy: -905.482 where: short stacking energy: -367.783 Base-Backbone interact. energy: 0.228 local terms energy: -382.273697 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -99.053 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1246.521753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.521753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.112327 (E_RNA) where: Base-Base interactions energy: -884.883 where: short stacking energy: -363.897 Base-Backbone interact. energy: -0.676 local terms energy: -362.553361 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -85.749 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -101.901 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: 383 Temperature: 1.150000 Total energy: -1132.634351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.634351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.483545 (E_RNA) where: Base-Base interactions energy: -778.813 where: short stacking energy: -320.723 Base-Backbone interact. energy: -1.502 local terms energy: -355.168407 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1106.267155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.267155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.280244 (E_RNA) where: Base-Base interactions energy: -775.052 where: short stacking energy: -307.188 Base-Backbone interact. energy: -5.670 local terms energy: -326.558116 where: bonds (distance) C4'-P energy: -62.531 bonds (distance) P-C4' energy: -71.478 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -74.705 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: 383 Temperature: 1.250000 Total energy: -1020.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.964834 (E_RNA) where: Base-Base interactions energy: -724.661 where: short stacking energy: -298.813 Base-Backbone interact. energy: 4.575 local terms energy: -301.878892 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -72.120 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1012.422778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.422778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.168461 (E_RNA) where: Base-Base interactions energy: -713.257 where: short stacking energy: -294.410 Base-Backbone interact. energy: 1.065 local terms energy: -301.976887 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -964.721029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.721029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.270747 (E_RNA) where: Base-Base interactions energy: -701.329 where: short stacking energy: -273.471 Base-Backbone interact. energy: 0.904 local terms energy: -266.845922 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1412.714175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.714175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.766254 (E_RNA) where: Base-Base interactions energy: -996.227 where: short stacking energy: -421.294 Base-Backbone interact. energy: -3.093 local terms energy: -415.446119 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -79.861 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -123.899 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1373.759637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.759637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.719221 (E_RNA) where: Base-Base interactions energy: -995.236 where: short stacking energy: -403.609 Base-Backbone interact. energy: 2.825 local terms energy: -382.308875 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -64.010 flat angles C4'-P-C4' energy: -85.823 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -105.857 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1323.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.648701 (E_RNA) where: Base-Base interactions energy: -937.924 where: short stacking energy: -402.632 Base-Backbone interact. energy: -3.240 local terms energy: -384.484794 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -88.224 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -103.994 Dist. restrs. and SS energy: 1.811 (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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1258.641675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.641675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.257536 (E_RNA) where: Base-Base interactions energy: -893.679 where: short stacking energy: -361.421 Base-Backbone interact. energy: 0.451 local terms energy: -369.030388 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -78.888 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -91.254 Dist. restrs. and SS energy: 3.616 (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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1222.078643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.078643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.854050 (E_RNA) where: Base-Base interactions energy: -878.519 where: short stacking energy: -367.320 Base-Backbone interact. energy: 0.609 local terms energy: -345.943865 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -94.625 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1133.532558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.532558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.027476 (E_RNA) where: Base-Base interactions energy: -789.593 where: short stacking energy: -320.400 Base-Backbone interact. energy: -1.341 local terms energy: -345.092887 where: bonds (distance) C4'-P energy: -64.014 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -72.065 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -87.660 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1048.765603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.765603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.286566 (E_RNA) where: Base-Base interactions energy: -752.183 where: short stacking energy: -314.425 Base-Backbone interact. energy: 0.032 local terms energy: -299.136270 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -73.990 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1052.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.509044 (E_RNA) where: Base-Base interactions energy: -738.677 where: short stacking energy: -301.339 Base-Backbone interact. energy: -0.787 local terms energy: -315.044523 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -988.912899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.912899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.626229 (E_RNA) where: Base-Base interactions energy: -682.488 where: short stacking energy: -275.457 Base-Backbone interact. energy: -2.191 local terms energy: -305.946750 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -68.143 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1008.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.415600 (E_RNA) where: Base-Base interactions energy: -719.235 where: short stacking energy: -276.146 Base-Backbone interact. energy: 2.929 local terms energy: -300.109500 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -74.111 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1401.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.953381 (E_RNA) where: Base-Base interactions energy: -975.834 where: short stacking energy: -404.689 Base-Backbone interact. energy: -2.443 local terms energy: -424.675446 where: bonds (distance) C4'-P energy: -69.206 bonds (distance) P-C4' energy: -91.239 flat angles C4'-P-C4' energy: -77.780 flat angles P-C4'-P energy: -67.763 tors. eta vs tors. theta energy: -118.687 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1357.964476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.964476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.768337 (E_RNA) where: Base-Base interactions energy: -978.154 where: short stacking energy: -399.907 Base-Backbone interact. energy: -2.670 local terms energy: -377.944223 where: bonds (distance) C4'-P energy: -65.688 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -105.648 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1303.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.934056 (E_RNA) where: Base-Base interactions energy: -931.556 where: short stacking energy: -399.264 Base-Backbone interact. energy: -2.504 local terms energy: -370.874605 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -72.315 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -51.241 tors. eta vs tors. theta energy: -107.005 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1243.710594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.710594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.415369 (E_RNA) where: Base-Base interactions energy: -879.240 where: short stacking energy: -358.434 Base-Backbone interact. energy: -1.745 local terms energy: -366.430009 where: bonds (distance) C4'-P energy: -72.583 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -87.689 Dist. restrs. and SS energy: 3.705 (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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1210.755658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.755658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.377696 (E_RNA) where: Base-Base interactions energy: -840.066 where: short stacking energy: -342.584 Base-Backbone interact. energy: -0.898 local terms energy: -373.414080 where: bonds (distance) C4'-P energy: -74.976 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: 3.622 (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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1134.788997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.788997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.755976 (E_RNA) where: Base-Base interactions energy: -809.671 where: short stacking energy: -318.392 Base-Backbone interact. energy: 0.252 local terms energy: -328.336902 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -77.367 flat angles C4'-P-C4' energy: -67.988 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -82.933 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1050.555211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.555211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.476253 (E_RNA) where: Base-Base interactions energy: -744.005 where: short stacking energy: -301.659 Base-Backbone interact. energy: -0.089 local terms energy: -309.381600 where: bonds (distance) C4'-P energy: -69.170 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1039.512780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.512780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.672384 (E_RNA) where: Base-Base interactions energy: -726.636 where: short stacking energy: -310.752 Base-Backbone interact. energy: -0.768 local terms energy: -314.267986 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -79.066 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -86.424 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1020.899095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.899095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.547441 (E_RNA) where: Base-Base interactions energy: -722.523 where: short stacking energy: -267.069 Base-Backbone interact. energy: -1.143 local terms energy: -298.882070 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -68.534 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -951.012594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.012594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.443162 (E_RNA) where: Base-Base interactions energy: -661.761 where: short stacking energy: -269.468 Base-Backbone interact. energy: 1.441 local terms energy: -293.123935 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -71.607 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1386.593908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.593908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.118012 (E_RNA) where: Base-Base interactions energy: -993.004 where: short stacking energy: -405.126 Base-Backbone interact. energy: -1.523 local terms energy: -393.591441 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -99.688 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: 386 Temperature: 0.950000 Total energy: -1349.206246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.206246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.226212 (E_RNA) where: Base-Base interactions energy: -967.024 where: short stacking energy: -412.097 Base-Backbone interact. energy: -2.413 local terms energy: -380.789363 where: bonds (distance) C4'-P energy: -60.163 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -82.021 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -118.302 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1312.487847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.487847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.988998 (E_RNA) where: Base-Base interactions energy: -934.273 where: short stacking energy: -387.134 Base-Backbone interact. energy: -2.344 local terms energy: -377.372270 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -81.430 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -55.091 tors. eta vs tors. theta energy: -104.744 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1265.090813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.090813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.363427 (E_RNA) where: Base-Base interactions energy: -879.047 where: short stacking energy: -360.523 Base-Backbone interact. energy: -1.483 local terms energy: -387.832848 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -68.964 flat angles C4'-P-C4' energy: -85.528 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -95.820 Dist. restrs. and SS energy: 3.273 (S_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: 386 Temperature: 1.100000 Total energy: -1170.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.061473 (E_RNA) where: Base-Base interactions energy: -829.834 where: short stacking energy: -337.687 Base-Backbone interact. energy: 4.164 local terms energy: -347.391470 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -80.982 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -88.034 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1209.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.173437 (E_RNA) where: Base-Base interactions energy: -848.827 where: short stacking energy: -354.396 Base-Backbone interact. energy: -1.423 local terms energy: -361.922802 where: bonds (distance) C4'-P energy: -71.689 bonds (distance) P-C4' energy: -69.532 flat angles C4'-P-C4' energy: -83.311 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: 2.617 (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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1042.614928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.614928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.791330 (E_RNA) where: Base-Base interactions energy: -707.422 where: short stacking energy: -306.504 Base-Backbone interact. energy: -1.392 local terms energy: -335.977111 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -72.541 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -72.918 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1061.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.290496 (E_RNA) where: Base-Base interactions energy: -756.378 where: short stacking energy: -316.788 Base-Backbone interact. energy: -0.338 local terms energy: -307.574844 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -986.061654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.061654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.403459 (E_RNA) where: Base-Base interactions energy: -693.689 where: short stacking energy: -276.273 Base-Backbone interact. energy: 1.285 local terms energy: -296.999480 where: bonds (distance) C4'-P energy: -72.383 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -937.436453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.436453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.407271 (E_RNA) where: Base-Base interactions energy: -665.277 where: short stacking energy: -262.112 Base-Backbone interact. energy: 3.993 local terms energy: -280.123575 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -62.917 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1393.718869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.718869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.345817 (E_RNA) where: Base-Base interactions energy: -1000.045 where: short stacking energy: -400.456 Base-Backbone interact. energy: 1.378 local terms energy: -395.679254 where: bonds (distance) C4'-P energy: -67.656 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -59.287 tors. eta vs tors. theta energy: -105.131 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1342.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.131645 (E_RNA) where: Base-Base interactions energy: -957.718 where: short stacking energy: -396.881 Base-Backbone interact. energy: -2.949 local terms energy: -382.464447 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -112.417 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1323.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.923420 (E_RNA) where: Base-Base interactions energy: -947.388 where: short stacking energy: -399.453 Base-Backbone interact. energy: -0.188 local terms energy: -377.347157 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -84.131 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -99.661 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1214.984970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.984970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.933776 (E_RNA) where: Base-Base interactions energy: -859.405 where: short stacking energy: -363.820 Base-Backbone interact. energy: 0.630 local terms energy: -359.159456 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -84.270 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -91.521 Dist. restrs. and SS energy: 2.949 (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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1237.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.084640 (E_RNA) where: Base-Base interactions energy: -878.804 where: short stacking energy: -347.547 Base-Backbone interact. energy: -1.162 local terms energy: -360.119146 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1192.021081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.021081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.065255 (E_RNA) where: Base-Base interactions energy: -856.460 where: short stacking energy: -329.869 Base-Backbone interact. energy: 1.587 local terms energy: -339.192157 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -76.232 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -79.595 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1071.625039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.625039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.953008 (E_RNA) where: Base-Base interactions energy: -733.841 where: short stacking energy: -300.695 Base-Backbone interact. energy: -2.388 local terms energy: -336.723905 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -79.133 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1020.798170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.798170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.308750 (E_RNA) where: Base-Base interactions energy: -729.070 where: short stacking energy: -299.619 Base-Backbone interact. energy: -2.775 local terms energy: -290.463810 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1047.816931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.816931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.338415 (E_RNA) where: Base-Base interactions energy: -748.507 where: short stacking energy: -310.166 Base-Backbone interact. energy: -1.824 local terms energy: -299.007699 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -76.374 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -977.644720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.644720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.795541 (E_RNA) where: Base-Base interactions energy: -704.594 where: short stacking energy: -285.024 Base-Backbone interact. energy: 0.446 local terms energy: -275.647024 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -71.612 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1389.661719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.661719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.294561 (E_RNA) where: Base-Base interactions energy: -988.531 where: short stacking energy: -406.944 Base-Backbone interact. energy: -0.526 local terms energy: -402.238257 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -83.758 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -110.614 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1354.468404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.468404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.464025 (E_RNA) where: Base-Base interactions energy: -934.880 where: short stacking energy: -410.195 Base-Backbone interact. energy: -2.749 local terms energy: -417.835685 where: bonds (distance) C4'-P energy: -84.647 bonds (distance) P-C4' energy: -77.243 flat angles C4'-P-C4' energy: -78.811 flat angles P-C4'-P energy: -57.138 tors. eta vs tors. theta energy: -119.997 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1307.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.188474 (E_RNA) where: Base-Base interactions energy: -914.360 where: short stacking energy: -373.510 Base-Backbone interact. energy: -2.941 local terms energy: -393.887230 where: bonds (distance) C4'-P energy: -75.363 bonds (distance) P-C4' energy: -78.235 flat angles C4'-P-C4' energy: -93.394 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -96.727 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1207.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.925287 (E_RNA) where: Base-Base interactions energy: -846.607 where: short stacking energy: -363.862 Base-Backbone interact. energy: -1.058 local terms energy: -362.259616 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -100.719 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1206.496307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.496307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.715010 (E_RNA) where: Base-Base interactions energy: -840.930 where: short stacking energy: -344.295 Base-Backbone interact. energy: -2.264 local terms energy: -366.521417 where: bonds (distance) C4'-P energy: -79.507 bonds (distance) P-C4' energy: -67.715 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -92.710 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1199.868012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.868012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.635281 (E_RNA) where: Base-Base interactions energy: -849.190 where: short stacking energy: -352.935 Base-Backbone interact. energy: -2.267 local terms energy: -350.177695 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -47.149 tors. eta vs tors. theta energy: -99.711 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1071.027120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.027120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.803189 (E_RNA) where: Base-Base interactions energy: -749.863 where: short stacking energy: -303.688 Base-Backbone interact. energy: -1.043 local terms energy: -321.897302 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -79.120 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1013.904126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.904126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.560916 (E_RNA) where: Base-Base interactions energy: -727.277 where: short stacking energy: -304.157 Base-Backbone interact. energy: 2.861 local terms energy: -292.144546 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -71.567 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1009.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.634924 (E_RNA) where: Base-Base interactions energy: -706.132 where: short stacking energy: -275.881 Base-Backbone interact. energy: -1.715 local terms energy: -303.787799 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -962.678601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.678601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.052082 (E_RNA) where: Base-Base interactions energy: -675.508 where: short stacking energy: -270.741 Base-Backbone interact. energy: 0.504 local terms energy: -289.048023 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1383.268359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.268359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.527030 (E_RNA) where: Base-Base interactions energy: -987.796 where: short stacking energy: -396.874 Base-Backbone interact. energy: 0.815 local terms energy: -397.546073 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -81.320 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -109.608 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1363.860156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.860156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.404001 (E_RNA) where: Base-Base interactions energy: -951.915 where: short stacking energy: -406.953 Base-Backbone interact. energy: -2.640 local terms energy: -410.849155 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -79.005 flat angles C4'-P-C4' energy: -81.495 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -116.287 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1289.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.659109 (E_RNA) where: Base-Base interactions energy: -913.915 where: short stacking energy: -376.151 Base-Backbone interact. energy: -1.028 local terms energy: -377.716510 where: bonds (distance) C4'-P energy: -76.980 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -84.690 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -98.457 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: 389 Temperature: 1.050000 Total energy: -1238.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.842499 (E_RNA) where: Base-Base interactions energy: -894.143 where: short stacking energy: -377.833 Base-Backbone interact. energy: -1.730 local terms energy: -346.969490 where: bonds (distance) C4'-P energy: -61.873 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1188.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.012527 (E_RNA) where: Base-Base interactions energy: -816.376 where: short stacking energy: -343.190 Base-Backbone interact. energy: 1.655 local terms energy: -377.292085 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -92.765 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -89.083 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1211.637981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.637981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.873576 (E_RNA) where: Base-Base interactions energy: -855.075 where: short stacking energy: -341.860 Base-Backbone interact. energy: -1.746 local terms energy: -356.051932 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -79.323 flat angles P-C4'-P energy: -52.496 tors. eta vs tors. theta energy: -92.838 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1067.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.207965 (E_RNA) where: Base-Base interactions energy: -739.643 where: short stacking energy: -317.071 Base-Backbone interact. energy: -0.698 local terms energy: -330.866552 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -78.501 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1044.167148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.167148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.391234 (E_RNA) where: Base-Base interactions energy: -727.631 where: short stacking energy: -325.622 Base-Backbone interact. energy: -2.563 local terms energy: -316.197473 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -70.917 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -82.039 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1015.988151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.988151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.943747 (E_RNA) where: Base-Base interactions energy: -734.258 where: short stacking energy: -306.825 Base-Backbone interact. energy: -0.856 local terms energy: -282.829664 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -74.936 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -947.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.651607 (E_RNA) where: Base-Base interactions energy: -667.325 where: short stacking energy: -278.903 Base-Backbone interact. energy: 1.902 local terms energy: -284.228569 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1393.908791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.908791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.786964 (E_RNA) where: Base-Base interactions energy: -986.836 where: short stacking energy: -407.067 Base-Backbone interact. energy: -2.302 local terms energy: -406.649100 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -88.055 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -109.322 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1359.170806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.170806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.701526 (E_RNA) where: Base-Base interactions energy: -958.067 where: short stacking energy: -407.015 Base-Backbone interact. energy: -1.842 local terms energy: -400.792432 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -86.381 flat angles P-C4'-P energy: -59.227 tors. eta vs tors. theta energy: -114.857 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1264.783279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.783279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.638591 (E_RNA) where: Base-Base interactions energy: -886.572 where: short stacking energy: -359.545 Base-Backbone interact. energy: -3.469 local terms energy: -376.596941 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -80.214 flat angles C4'-P-C4' energy: -84.259 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -100.667 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1283.514581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.514581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.787507 (E_RNA) where: Base-Base interactions energy: -894.466 where: short stacking energy: -387.147 Base-Backbone interact. energy: -1.302 local terms energy: -390.019492 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -84.779 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -102.480 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1192.265903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.265903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.737717 (E_RNA) where: Base-Base interactions energy: -830.575 where: short stacking energy: -344.660 Base-Backbone interact. energy: -0.650 local terms energy: -363.512255 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -77.955 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -49.752 tors. eta vs tors. theta energy: -94.442 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1206.500878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.500878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.552556 (E_RNA) where: Base-Base interactions energy: -862.503 where: short stacking energy: -341.381 Base-Backbone interact. energy: -1.271 local terms energy: -344.778218 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -73.283 flat angles P-C4'-P energy: -49.307 tors. eta vs tors. theta energy: -96.537 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1049.758799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.758799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.267651 (E_RNA) where: Base-Base interactions energy: -739.783 where: short stacking energy: -303.697 Base-Backbone interact. energy: 1.154 local terms energy: -313.638358 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1057.332456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.332456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.603501 (E_RNA) where: Base-Base interactions energy: -747.955 where: short stacking energy: -313.848 Base-Backbone interact. energy: -1.766 local terms energy: -308.882424 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -73.000 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1034.390254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.862222 (E_RNA) where: Base-Base interactions energy: -734.164 where: short stacking energy: -290.705 Base-Backbone interact. energy: 0.557 local terms energy: -304.255496 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -73.400 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -69.311 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -976.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.752247 (E_RNA) where: Base-Base interactions energy: -675.789 where: short stacking energy: -267.865 Base-Backbone interact. energy: -1.982 local terms energy: -301.981634 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -71.221 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1410.154708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.154708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.329960 (E_RNA) where: Base-Base interactions energy: -1006.907 where: short stacking energy: -403.998 Base-Backbone interact. energy: -1.514 local terms energy: -402.909159 where: bonds (distance) C4'-P energy: -75.764 bonds (distance) P-C4' energy: -80.725 flat angles C4'-P-C4' energy: -87.368 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -110.597 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1374.775202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.775202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.238571 (E_RNA) where: Base-Base interactions energy: -958.800 where: short stacking energy: -413.386 Base-Backbone interact. energy: -2.274 local terms energy: -415.164720 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -89.643 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -126.643 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1243.387610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.387610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.129883 (E_RNA) where: Base-Base interactions energy: -872.610 where: short stacking energy: -360.209 Base-Backbone interact. energy: -0.190 local terms energy: -372.330122 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -87.371 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1270.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.367836 (E_RNA) where: Base-Base interactions energy: -891.744 where: short stacking energy: -371.157 Base-Backbone interact. energy: -1.076 local terms energy: -378.548186 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -103.572 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1186.559980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.559980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.615064 (E_RNA) where: Base-Base interactions energy: -850.135 where: short stacking energy: -339.166 Base-Backbone interact. energy: 1.391 local terms energy: -340.870505 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -87.944 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1205.688000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.688000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.016724 (E_RNA) where: Base-Base interactions energy: -847.945 where: short stacking energy: -352.858 Base-Backbone interact. energy: -0.767 local terms energy: -358.304514 where: bonds (distance) C4'-P energy: -67.963 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -102.263 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1055.959607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.959607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.691385 (E_RNA) where: Base-Base interactions energy: -744.739 where: short stacking energy: -303.784 Base-Backbone interact. energy: -1.554 local terms energy: -312.397863 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1036.633807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.633807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.460597 (E_RNA) where: Base-Base interactions energy: -716.360 where: short stacking energy: -282.248 Base-Backbone interact. energy: -0.349 local terms energy: -321.751085 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -73.876 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1018.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.376599 (E_RNA) where: Base-Base interactions energy: -749.198 where: short stacking energy: -309.100 Base-Backbone interact. energy: 0.765 local terms energy: -272.943164 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -58.365 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -953.862510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.862510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.980746 (E_RNA) where: Base-Base interactions energy: -665.676 where: short stacking energy: -257.493 Base-Backbone interact. energy: 5.101 local terms energy: -294.406203 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -62.785 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1393.340169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.340169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.417966 (E_RNA) where: Base-Base interactions energy: -975.663 where: short stacking energy: -435.230 Base-Backbone interact. energy: -1.646 local terms energy: -417.109055 where: bonds (distance) C4'-P energy: -76.142 bonds (distance) P-C4' energy: -78.665 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -121.568 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1390.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.146478 (E_RNA) where: Base-Base interactions energy: -985.451 where: short stacking energy: -397.276 Base-Backbone interact. energy: -2.559 local terms energy: -404.136973 where: bonds (distance) C4'-P energy: -74.923 bonds (distance) P-C4' energy: -78.089 flat angles C4'-P-C4' energy: -86.305 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -109.697 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1313.532034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.532034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.105882 (E_RNA) where: Base-Base interactions energy: -929.548 where: short stacking energy: -383.397 Base-Backbone interact. energy: -1.812 local terms energy: -384.745352 where: bonds (distance) C4'-P energy: -77.542 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -75.982 flat angles P-C4'-P energy: -55.419 tors. eta vs tors. theta energy: -101.967 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1233.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.581932 (E_RNA) where: Base-Base interactions energy: -872.038 where: short stacking energy: -371.302 Base-Backbone interact. energy: -2.541 local terms energy: -360.002527 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -95.030 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1194.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.536700 (E_RNA) where: Base-Base interactions energy: -852.764 where: short stacking energy: -357.935 Base-Backbone interact. energy: 0.101 local terms energy: -344.873327 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -83.208 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -96.694 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1213.963853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.963853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.163919 (E_RNA) where: Base-Base interactions energy: -872.101 where: short stacking energy: -359.087 Base-Backbone interact. energy: -0.509 local terms energy: -344.553091 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -67.699 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -102.936 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1084.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.614730 (E_RNA) where: Base-Base interactions energy: -766.563 where: short stacking energy: -314.624 Base-Backbone interact. energy: -0.782 local terms energy: -318.268965 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -68.741 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1028.213954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.213954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.827456 (E_RNA) where: Base-Base interactions energy: -734.586 where: short stacking energy: -290.790 Base-Backbone interact. energy: -2.211 local terms energy: -294.031347 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -71.588 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -72.640 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -996.030821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.030821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.546619 (E_RNA) where: Base-Base interactions energy: -717.190 where: short stacking energy: -283.876 Base-Backbone interact. energy: -0.375 local terms energy: -279.981590 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -66.083 flat angles C4'-P-C4' energy: -69.472 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -50.935 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: 392 Temperature: 1.350000 Total energy: -971.952285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.952285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.650418 (E_RNA) where: Base-Base interactions energy: -699.378 where: short stacking energy: -281.395 Base-Backbone interact. energy: -0.703 local terms energy: -273.569393 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -68.148 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1386.823535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.823535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.976566 (E_RNA) where: Base-Base interactions energy: -977.141 where: short stacking energy: -423.204 Base-Backbone interact. energy: 0.439 local terms energy: -411.274225 where: bonds (distance) C4'-P energy: -75.355 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -85.948 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -117.633 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1384.440113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.440113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.111297 (E_RNA) where: Base-Base interactions energy: -1004.691 where: short stacking energy: -401.918 Base-Backbone interact. energy: 1.513 local terms energy: -382.932850 where: bonds (distance) C4'-P energy: -79.819 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -106.709 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1303.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.691602 (E_RNA) where: Base-Base interactions energy: -930.212 where: short stacking energy: -380.385 Base-Backbone interact. energy: -2.213 local terms energy: -372.266455 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -54.680 tors. eta vs tors. theta energy: -101.245 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1236.619120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.619120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.027351 (E_RNA) where: Base-Base interactions energy: -868.568 where: short stacking energy: -348.216 Base-Backbone interact. energy: -2.261 local terms energy: -367.198282 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -71.433 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -64.241 tors. eta vs tors. theta energy: -98.760 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1180.853032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.853032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.299030 (E_RNA) where: Base-Base interactions energy: -832.624 where: short stacking energy: -343.257 Base-Backbone interact. energy: -1.097 local terms energy: -349.577953 where: bonds (distance) C4'-P energy: -66.087 bonds (distance) P-C4' energy: -64.246 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -54.465 tors. eta vs tors. theta energy: -94.639 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1212.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.809239 (E_RNA) where: Base-Base interactions energy: -852.222 where: short stacking energy: -354.976 Base-Backbone interact. energy: -0.665 local terms energy: -361.922941 where: bonds (distance) C4'-P energy: -62.261 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -99.973 Dist. restrs. and SS energy: 2.410 (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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1103.760080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.760080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.592531 (E_RNA) where: Base-Base interactions energy: -759.439 where: short stacking energy: -333.573 Base-Backbone interact. energy: 1.830 local terms energy: -347.983431 where: bonds (distance) C4'-P energy: -75.292 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -76.706 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -87.452 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: 393 Temperature: 1.250000 Total energy: -1036.001964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.001964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.184409 (E_RNA) where: Base-Base interactions energy: -724.372 where: short stacking energy: -299.113 Base-Backbone interact. energy: -1.732 local terms energy: -312.080873 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -70.835 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -998.123237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.123237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.219855 (E_RNA) where: Base-Base interactions energy: -711.397 where: short stacking energy: -277.348 Base-Backbone interact. energy: -1.132 local terms energy: -287.690920 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -62.334 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -939.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.650309 (E_RNA) where: Base-Base interactions energy: -680.852 where: short stacking energy: -277.430 Base-Backbone interact. energy: 7.156 local terms energy: -267.955290 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1406.948162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.948162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.209678 (E_RNA) where: Base-Base interactions energy: -1010.380 where: short stacking energy: -428.278 Base-Backbone interact. energy: -3.078 local terms energy: -394.750959 where: bonds (distance) C4'-P energy: -79.677 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -117.734 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1369.148426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.148426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.099543 (E_RNA) where: Base-Base interactions energy: -984.750 where: short stacking energy: -397.236 Base-Backbone interact. energy: -0.663 local terms energy: -384.686182 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -83.032 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -103.839 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1284.526141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.526141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.554722 (E_RNA) where: Base-Base interactions energy: -915.990 where: short stacking energy: -387.496 Base-Backbone interact. energy: -1.305 local terms energy: -368.260542 where: bonds (distance) C4'-P energy: -62.917 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -100.721 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1255.348530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.348530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.077729 (E_RNA) where: Base-Base interactions energy: -887.224 where: short stacking energy: -369.881 Base-Backbone interact. energy: -1.241 local terms energy: -368.613344 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -73.274 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1253.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.671392 (E_RNA) where: Base-Base interactions energy: -879.050 where: short stacking energy: -391.954 Base-Backbone interact. energy: -0.007 local terms energy: -375.614575 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -87.095 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -110.435 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1137.371645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.371645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.314567 (E_RNA) where: Base-Base interactions energy: -788.870 where: short stacking energy: -319.597 Base-Backbone interact. energy: 0.572 local terms energy: -351.016131 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1106.500189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.500189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.335391 (E_RNA) where: Base-Base interactions energy: -789.922 where: short stacking energy: -319.261 Base-Backbone interact. energy: 0.805 local terms energy: -319.218708 where: bonds (distance) C4'-P energy: -68.023 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -75.282 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1044.582025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.582025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.182929 (E_RNA) where: Base-Base interactions energy: -723.542 where: short stacking energy: -286.863 Base-Backbone interact. energy: -0.849 local terms energy: -322.791128 where: bonds (distance) C4'-P energy: -64.831 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -75.123 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1030.316924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.316924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.065733 (E_RNA) where: Base-Base interactions energy: -717.941 where: short stacking energy: -293.330 Base-Backbone interact. energy: -1.332 local terms energy: -312.791975 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -950.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.429456 (E_RNA) where: Base-Base interactions energy: -683.286 where: short stacking energy: -268.486 Base-Backbone interact. energy: 0.600 local terms energy: -270.742981 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -61.171 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1389.899121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.899121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.424851 (E_RNA) where: Base-Base interactions energy: -984.908 where: short stacking energy: -422.534 Base-Backbone interact. energy: -1.561 local terms energy: -404.956121 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -91.166 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -117.759 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1389.321622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.321622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.932179 (E_RNA) where: Base-Base interactions energy: -990.370 where: short stacking energy: -394.306 Base-Backbone interact. energy: -2.234 local terms energy: -397.328497 where: bonds (distance) C4'-P energy: -69.603 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -87.901 flat angles P-C4'-P energy: -62.696 tors. eta vs tors. theta energy: -110.386 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1305.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.250999 (E_RNA) where: Base-Base interactions energy: -919.622 where: short stacking energy: -387.948 Base-Backbone interact. energy: -0.871 local terms energy: -385.757722 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -57.431 tors. eta vs tors. theta energy: -100.773 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1271.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.015887 (E_RNA) where: Base-Base interactions energy: -917.318 where: short stacking energy: -393.100 Base-Backbone interact. energy: -1.636 local terms energy: -354.061855 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -97.563 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1220.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.256886 (E_RNA) where: Base-Base interactions energy: -856.569 where: short stacking energy: -339.509 Base-Backbone interact. energy: -0.883 local terms energy: -363.804450 where: bonds (distance) C4'-P energy: -69.281 bonds (distance) P-C4' energy: -81.166 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -81.282 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1158.192611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.192611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.968673 (E_RNA) where: Base-Base interactions energy: -827.899 where: short stacking energy: -337.342 Base-Backbone interact. energy: -0.162 local terms energy: -332.907066 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: 2.776 (S_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: 395 Temperature: 1.200000 Total energy: -1129.690106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.690106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.222440 (E_RNA) where: Base-Base interactions energy: -787.852 where: short stacking energy: -322.508 Base-Backbone interact. energy: 1.050 local terms energy: -344.420432 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -72.053 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -84.917 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1047.522418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.522418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.357761 (E_RNA) where: Base-Base interactions energy: -741.784 where: short stacking energy: -298.489 Base-Backbone interact. energy: -1.431 local terms energy: -306.142930 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -70.757 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -983.189104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.189104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.071046 (E_RNA) where: Base-Base interactions energy: -704.945 where: short stacking energy: -289.479 Base-Backbone interact. energy: -0.758 local terms energy: -280.367394 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -57.236 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -929.633356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.633356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.006935 (E_RNA) where: Base-Base interactions energy: -654.952 where: short stacking energy: -266.439 Base-Backbone interact. energy: -0.446 local terms energy: -276.609003 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1403.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.428580 (E_RNA) where: Base-Base interactions energy: -998.990 where: short stacking energy: -411.180 Base-Backbone interact. energy: -2.019 local terms energy: -403.420136 where: bonds (distance) C4'-P energy: -65.132 bonds (distance) P-C4' energy: -86.939 flat angles C4'-P-C4' energy: -90.119 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -107.499 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1371.118972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.118972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.459929 (E_RNA) where: Base-Base interactions energy: -966.436 where: short stacking energy: -405.960 Base-Backbone interact. energy: -3.666 local terms energy: -402.357438 where: bonds (distance) C4'-P energy: -73.787 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -81.218 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -116.283 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1280.057236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.057236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.543450 (E_RNA) where: Base-Base interactions energy: -889.831 where: short stacking energy: -385.017 Base-Backbone interact. energy: -1.586 local terms energy: -390.125663 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -79.439 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -95.903 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1266.702466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.702466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.523196 (E_RNA) where: Base-Base interactions energy: -901.590 where: short stacking energy: -360.118 Base-Backbone interact. energy: -3.263 local terms energy: -364.670305 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -80.942 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -88.794 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1184.439121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.439121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.119909 (E_RNA) where: Base-Base interactions energy: -852.924 where: short stacking energy: -343.290 Base-Backbone interact. energy: 0.539 local terms energy: -335.734918 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -81.240 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1226.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.587633 (E_RNA) where: Base-Base interactions energy: -874.875 where: short stacking energy: -347.610 Base-Backbone interact. energy: -0.531 local terms energy: -353.181288 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -101.890 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1143.792286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.792286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.888111 (E_RNA) where: Base-Base interactions energy: -816.881 where: short stacking energy: -333.201 Base-Backbone interact. energy: -1.812 local terms energy: -326.194640 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -92.037 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1024.588304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.588304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.462786 (E_RNA) where: Base-Base interactions energy: -736.337 where: short stacking energy: -296.720 Base-Backbone interact. energy: -0.616 local terms energy: -290.509366 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -72.951 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -64.180 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1087.353504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.353504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.825905 (E_RNA) where: Base-Base interactions energy: -754.632 where: short stacking energy: -299.089 Base-Backbone interact. energy: -0.177 local terms energy: -334.017355 where: bonds (distance) C4'-P energy: -72.630 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -68.788 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -71.849 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -969.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.597770 (E_RNA) where: Base-Base interactions energy: -667.370 where: short stacking energy: -282.343 Base-Backbone interact. energy: -0.429 local terms energy: -304.798788 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -69.037 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1417.541361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.541361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.825610 (E_RNA) where: Base-Base interactions energy: -1011.502 where: short stacking energy: -424.958 Base-Backbone interact. energy: -2.470 local terms energy: -404.854108 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -78.174 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -107.773 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1372.164135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.164135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.861102 (E_RNA) where: Base-Base interactions energy: -953.800 where: short stacking energy: -412.193 Base-Backbone interact. energy: -2.968 local terms energy: -417.093072 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -86.610 flat angles P-C4'-P energy: -63.767 tors. eta vs tors. theta energy: -118.146 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1300.739790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.739790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.821040 (E_RNA) where: Base-Base interactions energy: -911.795 where: short stacking energy: -382.074 Base-Backbone interact. energy: -1.538 local terms energy: -389.487890 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -84.379 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -103.356 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1280.822337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.822337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.875783 (E_RNA) where: Base-Base interactions energy: -908.536 where: short stacking energy: -364.970 Base-Backbone interact. energy: -1.739 local terms energy: -371.600153 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -79.373 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -89.409 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1202.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.550935 (E_RNA) where: Base-Base interactions energy: -848.667 where: short stacking energy: -338.420 Base-Backbone interact. energy: -2.194 local terms energy: -354.689861 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -90.984 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1148.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.878853 (E_RNA) where: Base-Base interactions energy: -802.183 where: short stacking energy: -325.461 Base-Backbone interact. energy: -2.220 local terms energy: -345.475659 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -84.563 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1183.103051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.103051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.713303 (E_RNA) where: Base-Base interactions energy: -827.234 where: short stacking energy: -345.864 Base-Backbone interact. energy: -1.119 local terms energy: -357.360988 where: bonds (distance) C4'-P energy: -60.271 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -102.776 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1026.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.775176 (E_RNA) where: Base-Base interactions energy: -723.835 where: short stacking energy: -276.679 Base-Backbone interact. energy: -1.660 local terms energy: -303.280381 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -81.735 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -64.121 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1009.671102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.671102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.767348 (E_RNA) where: Base-Base interactions energy: -743.524 where: short stacking energy: -272.214 Base-Backbone interact. energy: 2.079 local terms energy: -269.322942 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -57.079 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -941.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.347252 (E_RNA) where: Base-Base interactions energy: -658.489 where: short stacking energy: -260.359 Base-Backbone interact. energy: -0.321 local terms energy: -284.538140 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -66.650 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1405.741702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.741702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.500448 (E_RNA) where: Base-Base interactions energy: -1007.139 where: short stacking energy: -415.866 Base-Backbone interact. energy: -2.085 local terms energy: -398.276643 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -85.452 flat angles C4'-P-C4' energy: -79.804 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -108.482 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1381.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.998438 (E_RNA) where: Base-Base interactions energy: -961.710 where: short stacking energy: -397.710 Base-Backbone interact. energy: -1.786 local terms energy: -419.502138 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -79.880 flat angles C4'-P-C4' energy: -82.438 flat angles P-C4'-P energy: -64.128 tors. eta vs tors. theta energy: -119.377 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1289.287238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.287238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.139426 (E_RNA) where: Base-Base interactions energy: -908.378 where: short stacking energy: -377.642 Base-Backbone interact. energy: -0.888 local terms energy: -381.873245 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -111.177 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1252.737214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.737214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.604687 (E_RNA) where: Base-Base interactions energy: -900.403 where: short stacking energy: -367.757 Base-Backbone interact. energy: -1.475 local terms energy: -351.726645 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -92.940 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1204.583581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.583581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.145565 (E_RNA) where: Base-Base interactions energy: -862.748 where: short stacking energy: -338.747 Base-Backbone interact. energy: -0.419 local terms energy: -342.978528 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -81.532 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -86.583 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1155.334769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.334769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.982737 (E_RNA) where: Base-Base interactions energy: -822.825 where: short stacking energy: -341.461 Base-Backbone interact. energy: -2.768 local terms energy: -331.388902 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -91.673 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1121.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.828805 (E_RNA) where: Base-Base interactions energy: -804.850 where: short stacking energy: -318.623 Base-Backbone interact. energy: 0.238 local terms energy: -320.217245 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1057.928548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.928548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.141712 (E_RNA) where: Base-Base interactions energy: -747.131 where: short stacking energy: -298.543 Base-Backbone interact. energy: 0.033 local terms energy: -315.043529 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 4.213 (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: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -987.868916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.868916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.985939 (E_RNA) where: Base-Base interactions energy: -692.984 where: short stacking energy: -269.567 Base-Backbone interact. energy: -1.730 local terms energy: -296.272444 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1002.238081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.238081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.156959 (E_RNA) where: Base-Base interactions energy: -696.022 where: short stacking energy: -267.685 Base-Backbone interact. energy: 3.449 local terms energy: -310.584624 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -74.827 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -63.400 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1405.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.002815 (E_RNA) where: Base-Base interactions energy: -994.453 where: short stacking energy: -429.875 Base-Backbone interact. energy: -2.050 local terms energy: -410.499794 where: bonds (distance) C4'-P energy: -73.458 bonds (distance) P-C4' energy: -78.799 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -111.651 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1369.464887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.464887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.247553 (E_RNA) where: Base-Base interactions energy: -971.381 where: short stacking energy: -409.556 Base-Backbone interact. energy: -1.767 local terms energy: -399.098682 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -82.857 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -117.176 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1290.532501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.532501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.884491 (E_RNA) where: Base-Base interactions energy: -907.706 where: short stacking energy: -381.698 Base-Backbone interact. energy: 1.827 local terms energy: -386.005725 where: bonds (distance) C4'-P energy: -71.847 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -105.629 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1287.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.199191 (E_RNA) where: Base-Base interactions energy: -903.888 where: short stacking energy: -372.294 Base-Backbone interact. energy: 0.100 local terms energy: -384.411517 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -104.809 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1199.195091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.195091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.823680 (E_RNA) where: Base-Base interactions energy: -850.637 where: short stacking energy: -326.061 Base-Backbone interact. energy: -1.990 local terms energy: -348.196812 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -75.171 flat angles C4'-P-C4' energy: -78.908 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -90.617 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1138.282084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.282084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.357645 (E_RNA) where: Base-Base interactions energy: -803.487 where: short stacking energy: -330.732 Base-Backbone interact. energy: -1.611 local terms energy: -334.259643 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -86.474 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1100.580447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.580447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.662504 (E_RNA) where: Base-Base interactions energy: -759.029 where: short stacking energy: -308.888 Base-Backbone interact. energy: -1.674 local terms energy: -342.959287 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -82.151 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -995.725126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.725126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.236191 (E_RNA) where: Base-Base interactions energy: -698.415 where: short stacking energy: -299.601 Base-Backbone interact. energy: -0.384 local terms energy: -299.437828 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -40.452 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1027.804831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.804831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.242501 (E_RNA) where: Base-Base interactions energy: -743.901 where: short stacking energy: -306.476 Base-Backbone interact. energy: 1.236 local terms energy: -287.577201 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -70.458 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -970.850844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.850844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.817368 (E_RNA) where: Base-Base interactions energy: -672.521 where: short stacking energy: -270.550 Base-Backbone interact. energy: -0.494 local terms energy: -299.802093 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -65.269 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1377.646485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.646485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.756494 (E_RNA) where: Base-Base interactions energy: -985.807 where: short stacking energy: -397.281 Base-Backbone interact. energy: -2.455 local terms energy: -390.494867 where: bonds (distance) C4'-P energy: -77.425 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -106.441 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1369.407226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.407226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.592219 (E_RNA) where: Base-Base interactions energy: -982.195 where: short stacking energy: -402.436 Base-Backbone interact. energy: 0.014 local terms energy: -389.412036 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -74.338 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -114.795 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: 400 Temperature: 1.000000 Total energy: -1308.510638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.510638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.210674 (E_RNA) where: Base-Base interactions energy: -925.856 where: short stacking energy: -389.743 Base-Backbone interact. energy: -2.721 local terms energy: -381.633711 where: bonds (distance) C4'-P energy: -64.117 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -110.187 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: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1261.979322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.979322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.500611 (E_RNA) where: Base-Base interactions energy: -892.448 where: short stacking energy: -365.372 Base-Backbone interact. energy: -0.283 local terms energy: -370.769534 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -74.056 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -97.692 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1179.123257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.123257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.638210 (E_RNA) where: Base-Base interactions energy: -851.318 where: short stacking energy: -341.413 Base-Backbone interact. energy: -1.986 local terms energy: -327.334562 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -83.106 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1160.074169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.074169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.632615 (E_RNA) where: Base-Base interactions energy: -827.991 where: short stacking energy: -338.209 Base-Backbone interact. energy: 1.626 local terms energy: -336.268190 where: bonds (distance) C4'-P energy: -63.827 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -88.477 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1121.988881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.988881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.560957 (E_RNA) where: Base-Base interactions energy: -805.973 where: short stacking energy: -341.022 Base-Backbone interact. energy: -0.639 local terms energy: -317.949655 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -87.823 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -977.844211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.844211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.611362 (E_RNA) where: Base-Base interactions energy: -675.311 where: short stacking energy: -301.045 Base-Backbone interact. energy: -1.006 local terms energy: -311.294209 where: bonds (distance) C4'-P energy: -62.958 bonds (distance) P-C4' energy: -65.155 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1017.425697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.425697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.845941 (E_RNA) where: Base-Base interactions energy: -705.883 where: short stacking energy: -274.012 Base-Backbone interact. energy: -4.868 local terms energy: -309.095517 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -75.581 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -941.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.491840 (E_RNA) where: Base-Base interactions energy: -658.000 where: short stacking energy: -259.140 Base-Backbone interact. energy: -1.301 local terms energy: -286.190662 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -68.848 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -63.169 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: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1400.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.082090 (E_RNA) where: Base-Base interactions energy: -1005.086 where: short stacking energy: -407.132 Base-Backbone interact. energy: -3.603 local terms energy: -392.393016 where: bonds (distance) C4'-P energy: -69.375 bonds (distance) P-C4' energy: -81.796 flat angles C4'-P-C4' energy: -85.379 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1352.084674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.084674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.094736 (E_RNA) where: Base-Base interactions energy: -950.686 where: short stacking energy: -408.151 Base-Backbone interact. energy: -2.591 local terms energy: -400.817424 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -120.362 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: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1313.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.897059 (E_RNA) where: Base-Base interactions energy: -918.926 where: short stacking energy: -371.011 Base-Backbone interact. energy: -0.450 local terms energy: -396.521001 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -78.783 flat angles C4'-P-C4' energy: -78.104 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -114.846 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1270.438497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.438497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.165359 (E_RNA) where: Base-Base interactions energy: -889.471 where: short stacking energy: -366.207 Base-Backbone interact. energy: -3.316 local terms energy: -379.378336 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -79.729 flat angles P-C4'-P energy: -60.507 tors. eta vs tors. theta energy: -94.946 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1195.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.392533 (E_RNA) where: Base-Base interactions energy: -829.873 where: short stacking energy: -336.318 Base-Backbone interact. energy: -2.005 local terms energy: -364.515001 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -77.160 flat angles C4'-P-C4' energy: -83.822 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -84.315 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1139.611253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.611253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.625820 (E_RNA) where: Base-Base interactions energy: -827.574 where: short stacking energy: -335.389 Base-Backbone interact. energy: -1.193 local terms energy: -312.858298 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -75.366 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -82.287 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1154.600335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.600335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.436771 (E_RNA) where: Base-Base interactions energy: -814.426 where: short stacking energy: -324.360 Base-Backbone interact. energy: -0.633 local terms energy: -341.378153 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1033.834904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.834904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.416098 (E_RNA) where: Base-Base interactions energy: -730.636 where: short stacking energy: -309.249 Base-Backbone interact. energy: -0.604 local terms energy: -304.176602 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -75.363 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -926.622323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.648234 (E_RNA) where: Base-Base interactions energy: -645.388 where: short stacking energy: -278.406 Base-Backbone interact. energy: 2.219 local terms energy: -293.479556 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -45.993 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 10.026 (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: 401 Temperature: 1.350000 Total energy: -965.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.796664 (E_RNA) where: Base-Base interactions energy: -678.661 where: short stacking energy: -270.774 Base-Backbone interact. energy: -1.777 local terms energy: -288.358798 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 3.086 (S_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: 402 Temperature: 0.900000 Total energy: -1408.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.496754 (E_RNA) where: Base-Base interactions energy: -1014.215 where: short stacking energy: -398.153 Base-Backbone interact. energy: -2.432 local terms energy: -392.850075 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -85.227 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -104.340 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1352.366373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.366373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.601955 (E_RNA) where: Base-Base interactions energy: -962.123 where: short stacking energy: -399.106 Base-Backbone interact. energy: -3.378 local terms energy: -391.100450 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -110.265 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1338.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.122381 (E_RNA) where: Base-Base interactions energy: -944.792 where: short stacking energy: -392.621 Base-Backbone interact. energy: -1.350 local terms energy: -393.979726 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -57.653 tors. eta vs tors. theta energy: -113.735 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: 402 Temperature: 1.050000 Total energy: -1287.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.518425 (E_RNA) where: Base-Base interactions energy: -916.232 where: short stacking energy: -387.912 Base-Backbone interact. energy: -1.576 local terms energy: -371.710974 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1195.751150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.751150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.898453 (E_RNA) where: Base-Base interactions energy: -864.245 where: short stacking energy: -351.637 Base-Backbone interact. energy: -0.955 local terms energy: -331.697801 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -90.671 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1152.517201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.517201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.733031 (E_RNA) where: Base-Base interactions energy: -832.013 where: short stacking energy: -344.925 Base-Backbone interact. energy: 3.504 local terms energy: -327.224279 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -71.901 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1121.398514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.878355 (E_RNA) where: Base-Base interactions energy: -791.240 where: short stacking energy: -307.746 Base-Backbone interact. energy: -1.775 local terms energy: -329.863323 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -64.416 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -53.563 tors. eta vs tors. theta energy: -80.264 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1042.473559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.473559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.436045 (E_RNA) where: Base-Base interactions energy: -715.333 where: short stacking energy: -297.374 Base-Backbone interact. energy: -1.108 local terms energy: -326.994771 where: bonds (distance) C4'-P energy: -69.762 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -76.617 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1007.554224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.554224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.138266 (E_RNA) where: Base-Base interactions energy: -715.201 where: short stacking energy: -285.697 Base-Backbone interact. energy: -0.880 local terms energy: -293.056462 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -74.015 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -64.996 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -886.007097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.007097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.923258 (E_RNA) where: Base-Base interactions energy: -610.055 where: short stacking energy: -243.034 Base-Backbone interact. energy: 3.048 local terms energy: -282.915994 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1416.703975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.703975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.147604 (E_RNA) where: Base-Base interactions energy: -1016.834 where: short stacking energy: -437.398 Base-Backbone interact. energy: -1.617 local terms energy: -399.696323 where: bonds (distance) C4'-P energy: -70.135 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -92.806 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -109.347 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1353.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.149649 (E_RNA) where: Base-Base interactions energy: -960.791 where: short stacking energy: -390.017 Base-Backbone interact. energy: -3.391 local terms energy: -391.967626 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -105.199 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1317.925124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.925124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.650175 (E_RNA) where: Base-Base interactions energy: -927.411 where: short stacking energy: -383.177 Base-Backbone interact. energy: -1.528 local terms energy: -389.711157 where: bonds (distance) C4'-P energy: -76.531 bonds (distance) P-C4' energy: -81.514 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -110.547 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1241.579364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.579364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.869697 (E_RNA) where: Base-Base interactions energy: -882.641 where: short stacking energy: -364.694 Base-Backbone interact. energy: -3.300 local terms energy: -356.929028 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -93.395 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1268.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.975656 (E_RNA) where: Base-Base interactions energy: -902.641 where: short stacking energy: -376.697 Base-Backbone interact. energy: 2.496 local terms energy: -369.830885 where: bonds (distance) C4'-P energy: -68.741 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1146.863902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.863902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.777972 (E_RNA) where: Base-Base interactions energy: -819.257 where: short stacking energy: -334.138 Base-Backbone interact. energy: -1.752 local terms energy: -328.768352 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -68.477 flat angles C4'-P-C4' energy: -71.238 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1132.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.092083 (E_RNA) where: Base-Base interactions energy: -801.118 where: short stacking energy: -315.189 Base-Backbone interact. energy: 3.488 local terms energy: -336.462697 where: bonds (distance) C4'-P energy: -70.040 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1048.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.378055 (E_RNA) where: Base-Base interactions energy: -722.494 where: short stacking energy: -298.355 Base-Backbone interact. energy: 0.478 local terms energy: -328.362193 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -84.959 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1009.438891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.438891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.832831 (E_RNA) where: Base-Base interactions energy: -719.645 where: short stacking energy: -275.622 Base-Backbone interact. energy: -1.325 local terms energy: -290.862509 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -56.548 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -894.043436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.043436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.217844 (E_RNA) where: Base-Base interactions energy: -622.138 where: short stacking energy: -262.580 Base-Backbone interact. energy: -0.184 local terms energy: -280.896053 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1406.031481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.031481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.842607 (E_RNA) where: Base-Base interactions energy: -995.113 where: short stacking energy: -418.033 Base-Backbone interact. energy: -1.194 local terms energy: -411.535752 where: bonds (distance) C4'-P energy: -77.892 bonds (distance) P-C4' energy: -72.766 flat angles C4'-P-C4' energy: -93.812 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -108.547 Dist. restrs. and SS energy: 1.811 (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: 404 Temperature: 0.950000 Total energy: -1363.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.287260 (E_RNA) where: Base-Base interactions energy: -971.509 where: short stacking energy: -392.576 Base-Backbone interact. energy: -3.239 local terms energy: -391.539839 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -53.290 tors. eta vs tors. theta energy: -110.458 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1357.919679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.919679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.187372 (E_RNA) where: Base-Base interactions energy: -946.724 where: short stacking energy: -388.025 Base-Backbone interact. energy: 4.369 local terms energy: -416.832576 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -83.824 flat angles C4'-P-C4' energy: -92.259 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -113.320 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1253.945045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.945045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.283169 (E_RNA) where: Base-Base interactions energy: -885.593 where: short stacking energy: -369.659 Base-Backbone interact. energy: -2.244 local terms energy: -367.446052 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -53.220 tors. eta vs tors. theta energy: -106.913 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1160.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.589004 (E_RNA) where: Base-Base interactions energy: -824.327 where: short stacking energy: -334.441 Base-Backbone interact. energy: -3.621 local terms energy: -334.640977 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -80.562 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1218.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.272087 (E_RNA) where: Base-Base interactions energy: -881.543 where: short stacking energy: -371.339 Base-Backbone interact. energy: -1.117 local terms energy: -337.612073 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -77.587 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -92.675 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1159.506229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.506229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.564186 (E_RNA) where: Base-Base interactions energy: -833.282 where: short stacking energy: -331.202 Base-Backbone interact. energy: -1.176 local terms energy: -327.105603 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -77.661 flat angles P-C4'-P energy: -43.930 tors. eta vs tors. theta energy: -78.693 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1010.167789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.167789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.581285 (E_RNA) where: Base-Base interactions energy: -720.388 where: short stacking energy: -292.664 Base-Backbone interact. energy: -0.371 local terms energy: -291.822329 where: bonds (distance) C4'-P energy: -63.975 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -66.595 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1006.865233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.865233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.202708 (E_RNA) where: Base-Base interactions energy: -699.405 where: short stacking energy: -293.216 Base-Backbone interact. energy: 5.040 local terms energy: -314.837984 where: bonds (distance) C4'-P energy: -77.593 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -77.245 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -866.465671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.465671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.419774 (E_RNA) where: Base-Base interactions energy: -615.845 where: short stacking energy: -257.818 Base-Backbone interact. energy: -0.007 local terms energy: -256.567924 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1389.734669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.734669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.979502 (E_RNA) where: Base-Base interactions energy: -1000.202 where: short stacking energy: -409.213 Base-Backbone interact. energy: 2.563 local terms energy: -393.340919 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -81.713 flat angles P-C4'-P energy: -65.832 tors. eta vs tors. theta energy: -102.792 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1357.156121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.156121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.054780 (E_RNA) where: Base-Base interactions energy: -957.138 where: short stacking energy: -391.199 Base-Backbone interact. energy: -4.507 local terms energy: -397.409559 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -76.533 flat angles C4'-P-C4' energy: -88.479 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -105.468 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1343.089666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.089666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.884421 (E_RNA) where: Base-Base interactions energy: -950.391 where: short stacking energy: -403.948 Base-Backbone interact. energy: 0.923 local terms energy: -395.416990 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -113.880 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1221.280057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.280057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.674171 (E_RNA) where: Base-Base interactions energy: -869.657 where: short stacking energy: -370.714 Base-Backbone interact. energy: -1.375 local terms energy: -352.641892 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -95.072 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1147.171899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.171899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.658403 (E_RNA) where: Base-Base interactions energy: -807.298 where: short stacking energy: -334.239 Base-Backbone interact. energy: -0.234 local terms energy: -342.126093 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -79.287 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -97.951 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1189.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.073677 (E_RNA) where: Base-Base interactions energy: -848.639 where: short stacking energy: -334.832 Base-Backbone interact. energy: 0.316 local terms energy: -343.750565 where: bonds (distance) C4'-P energy: -71.825 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -91.620 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1131.017115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.017115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.867505 (E_RNA) where: Base-Base interactions energy: -814.803 where: short stacking energy: -331.870 Base-Backbone interact. energy: 1.767 local terms energy: -319.831873 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -64.110 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -74.230 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: 405 Temperature: 1.250000 Total energy: -1038.248618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.248618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.322149 (E_RNA) where: Base-Base interactions energy: -744.514 where: short stacking energy: -309.286 Base-Backbone interact. energy: 2.507 local terms energy: -299.314272 where: bonds (distance) C4'-P energy: -64.908 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -71.993 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -983.422063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.422063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.643453 (E_RNA) where: Base-Base interactions energy: -691.755 where: short stacking energy: -272.211 Base-Backbone interact. energy: -0.139 local terms energy: -293.749810 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -65.934 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -897.289311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.289311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.906379 (E_RNA) where: Base-Base interactions energy: -616.497 where: short stacking energy: -277.719 Base-Backbone interact. energy: -1.023 local terms energy: -286.386140 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1403.375451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.375451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.691025 (E_RNA) where: Base-Base interactions energy: -1000.102 where: short stacking energy: -400.323 Base-Backbone interact. energy: -0.281 local terms energy: -404.308332 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -84.375 flat angles P-C4'-P energy: -57.866 tors. eta vs tors. theta energy: -99.867 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1337.265962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.265962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.246624 (E_RNA) where: Base-Base interactions energy: -953.989 where: short stacking energy: -380.023 Base-Backbone interact. energy: -4.213 local terms energy: -381.044576 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -82.968 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -103.297 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1331.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.605719 (E_RNA) where: Base-Base interactions energy: -952.549 where: short stacking energy: -397.707 Base-Backbone interact. energy: -1.974 local terms energy: -379.082707 where: bonds (distance) C4'-P energy: -66.095 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -110.527 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1238.132370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.132370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.554924 (E_RNA) where: Base-Base interactions energy: -861.999 where: short stacking energy: -365.350 Base-Backbone interact. energy: -2.636 local terms energy: -374.919806 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -87.759 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -95.914 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1227.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.155066 (E_RNA) where: Base-Base interactions energy: -866.960 where: short stacking energy: -358.730 Base-Backbone interact. energy: -0.296 local terms energy: -360.898627 where: bonds (distance) C4'-P energy: -70.118 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -92.739 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1148.550092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.550092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.052429 (E_RNA) where: Base-Base interactions energy: -802.404 where: short stacking energy: -331.540 Base-Backbone interact. energy: -2.025 local terms energy: -347.623692 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -72.919 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -86.165 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: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1128.297588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.297588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.915132 (E_RNA) where: Base-Base interactions energy: -807.682 where: short stacking energy: -316.937 Base-Backbone interact. energy: -3.142 local terms energy: -319.090394 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -63.555 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -82.167 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1017.926044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.926044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.652205 (E_RNA) where: Base-Base interactions energy: -711.587 where: short stacking energy: -286.431 Base-Backbone interact. energy: 1.912 local terms energy: -309.977540 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -894.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.006178 (E_RNA) where: Base-Base interactions energy: -620.301 where: short stacking energy: -261.229 Base-Backbone interact. energy: -1.383 local terms energy: -278.321866 where: bonds (distance) C4'-P energy: -61.330 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 5.733 (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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -983.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.568802 (E_RNA) where: Base-Base interactions energy: -686.185 where: short stacking energy: -260.899 Base-Backbone interact. energy: -2.716 local terms energy: -296.668515 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1385.793710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.793710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.563448 (E_RNA) where: Base-Base interactions energy: -999.603 where: short stacking energy: -414.387 Base-Backbone interact. energy: -1.805 local terms energy: -386.156045 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -67.794 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -52.471 tors. eta vs tors. theta energy: -105.222 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1360.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.763162 (E_RNA) where: Base-Base interactions energy: -949.380 where: short stacking energy: -401.341 Base-Backbone interact. energy: -1.308 local terms energy: -412.075294 where: bonds (distance) C4'-P energy: -87.335 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -81.733 flat angles P-C4'-P energy: -56.812 tors. eta vs tors. theta energy: -117.677 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1304.361707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.361707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.409159 (E_RNA) where: Base-Base interactions energy: -937.413 where: short stacking energy: -359.837 Base-Backbone interact. energy: -1.821 local terms energy: -366.175592 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -80.090 flat angles P-C4'-P energy: -53.291 tors. eta vs tors. theta energy: -97.825 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1276.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.161786 (E_RNA) where: Base-Base interactions energy: -910.719 where: short stacking energy: -380.347 Base-Backbone interact. energy: -0.006 local terms energy: -367.436439 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -103.785 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1190.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.001011 (E_RNA) where: Base-Base interactions energy: -827.687 where: short stacking energy: -350.137 Base-Backbone interact. energy: -2.825 local terms energy: -361.488402 where: bonds (distance) C4'-P energy: -69.364 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -101.779 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1153.176912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.800953 (E_RNA) where: Base-Base interactions energy: -809.168 where: short stacking energy: -339.578 Base-Backbone interact. energy: 0.746 local terms energy: -347.378377 where: bonds (distance) C4'-P energy: -73.566 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -85.060 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1100.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.219241 (E_RNA) where: Base-Base interactions energy: -806.107 where: short stacking energy: -315.844 Base-Backbone interact. energy: -2.524 local terms energy: -293.587953 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -69.524 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -76.711 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1013.773388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.773388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.407969 (E_RNA) where: Base-Base interactions energy: -720.134 where: short stacking energy: -274.970 Base-Backbone interact. energy: 2.012 local terms energy: -298.285501 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -70.899 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 2.635 (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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -908.602134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.602134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.085715 (E_RNA) where: Base-Base interactions energy: -644.008 where: short stacking energy: -259.188 Base-Backbone interact. energy: 2.064 local terms energy: -269.141908 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 2.484 (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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -993.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.011579 (E_RNA) where: Base-Base interactions energy: -683.654 where: short stacking energy: -262.781 Base-Backbone interact. energy: -1.401 local terms energy: -310.955763 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -66.528 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1414.027690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.027690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.221629 (E_RNA) where: Base-Base interactions energy: -1005.214 where: short stacking energy: -424.854 Base-Backbone interact. energy: -0.798 local terms energy: -409.210020 where: bonds (distance) C4'-P energy: -68.980 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -68.524 tors. eta vs tors. theta energy: -112.388 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1363.259350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.034955 (E_RNA) where: Base-Base interactions energy: -971.427 where: short stacking energy: -417.188 Base-Backbone interact. energy: -1.706 local terms energy: -391.901521 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -88.167 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -112.315 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1345.585349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.585349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.848831 (E_RNA) where: Base-Base interactions energy: -957.196 where: short stacking energy: -398.475 Base-Backbone interact. energy: -2.195 local terms energy: -387.457318 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -54.136 tors. eta vs tors. theta energy: -123.084 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1274.492514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.492514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.638156 (E_RNA) where: Base-Base interactions energy: -910.031 where: short stacking energy: -374.435 Base-Backbone interact. energy: 1.819 local terms energy: -367.426372 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -104.330 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1211.768277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.768277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.230088 (E_RNA) where: Base-Base interactions energy: -877.609 where: short stacking energy: -364.905 Base-Backbone interact. energy: 0.192 local terms energy: -335.813200 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -67.023 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -93.135 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1188.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.031435 (E_RNA) where: Base-Base interactions energy: -848.719 where: short stacking energy: -346.678 Base-Backbone interact. energy: -2.447 local terms energy: -339.865127 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -65.545 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -88.692 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1109.044132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.044132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.681873 (E_RNA) where: Base-Base interactions energy: -802.046 where: short stacking energy: -325.914 Base-Backbone interact. energy: 0.332 local terms energy: -308.967654 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -74.389 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -82.180 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1063.731894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.731894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.635801 (E_RNA) where: Base-Base interactions energy: -747.580 where: short stacking energy: -279.762 Base-Backbone interact. energy: -1.237 local terms energy: -316.819649 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -75.423 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: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1014.443726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.443726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.831338 (E_RNA) where: Base-Base interactions energy: -705.703 where: short stacking energy: -287.870 Base-Backbone interact. energy: 1.978 local terms energy: -312.105894 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -925.963451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.963451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.567113 (E_RNA) where: Base-Base interactions energy: -654.361 where: short stacking energy: -269.157 Base-Backbone interact. energy: 1.073 local terms energy: -277.279057 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 4.604 (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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1413.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.830954 (E_RNA) where: Base-Base interactions energy: -1011.483 where: short stacking energy: -416.776 Base-Backbone interact. energy: -2.063 local terms energy: -401.285197 where: bonds (distance) C4'-P energy: -70.300 bonds (distance) P-C4' energy: -73.654 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -114.167 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1341.609467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.609467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.503896 (E_RNA) where: Base-Base interactions energy: -956.899 where: short stacking energy: -378.502 Base-Backbone interact. energy: -1.329 local terms energy: -385.275780 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -85.959 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -99.659 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1329.581917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.581917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.638588 (E_RNA) where: Base-Base interactions energy: -938.448 where: short stacking energy: -384.535 Base-Backbone interact. energy: -2.141 local terms energy: -391.048642 where: bonds (distance) C4'-P energy: -69.491 bonds (distance) P-C4' energy: -78.653 flat angles C4'-P-C4' energy: -86.788 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -107.936 Dist. restrs. and SS energy: 2.057 (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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1270.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.088073 (E_RNA) where: Base-Base interactions energy: -883.907 where: short stacking energy: -365.090 Base-Backbone interact. energy: -1.428 local terms energy: -388.753275 where: bonds (distance) C4'-P energy: -74.890 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -79.917 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -106.864 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1208.436511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.436511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.060102 (E_RNA) where: Base-Base interactions energy: -844.327 where: short stacking energy: -356.711 Base-Backbone interact. energy: -1.482 local terms energy: -364.251711 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -75.382 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -97.819 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1173.177300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.177300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.100212 (E_RNA) where: Base-Base interactions energy: -822.925 where: short stacking energy: -334.901 Base-Backbone interact. energy: -2.035 local terms energy: -351.140059 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -82.954 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -93.432 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1128.618709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.618709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.543629 (E_RNA) where: Base-Base interactions energy: -803.835 where: short stacking energy: -335.584 Base-Backbone interact. energy: -2.967 local terms energy: -322.740858 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1037.196895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.196895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.618600 (E_RNA) where: Base-Base interactions energy: -732.376 where: short stacking energy: -292.448 Base-Backbone interact. energy: 1.522 local terms energy: -307.764507 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1000.326180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.326180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.173648 (E_RNA) where: Base-Base interactions energy: -702.617 where: short stacking energy: -280.155 Base-Backbone interact. energy: 0.168 local terms energy: -300.724707 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -72.420 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: 409 Temperature: 1.350000 Total energy: -879.421568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.421568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.072365 (E_RNA) where: Base-Base interactions energy: -620.661 where: short stacking energy: -249.087 Base-Backbone interact. energy: -0.001 local terms energy: -263.410013 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -56.094 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1412.936742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.936742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.185196 (E_RNA) where: Base-Base interactions energy: -1028.702 where: short stacking energy: -428.658 Base-Backbone interact. energy: -2.662 local terms energy: -382.821345 where: bonds (distance) C4'-P energy: -60.904 bonds (distance) P-C4' energy: -60.421 flat angles C4'-P-C4' energy: -87.444 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -116.229 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1364.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.483254 (E_RNA) where: Base-Base interactions energy: -963.449 where: short stacking energy: -383.679 Base-Backbone interact. energy: -0.990 local terms energy: -402.044491 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -88.173 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -108.481 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: 410 Temperature: 1.000000 Total energy: -1314.407996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.407996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.698862 (E_RNA) where: Base-Base interactions energy: -925.046 where: short stacking energy: -371.125 Base-Backbone interact. energy: -1.231 local terms energy: -390.422093 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -84.543 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -103.565 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1282.941473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.941473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.256281 (E_RNA) where: Base-Base interactions energy: -922.207 where: short stacking energy: -377.991 Base-Backbone interact. energy: 0.800 local terms energy: -363.849866 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -108.418 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1221.957304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.957304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.087692 (E_RNA) where: Base-Base interactions energy: -835.369 where: short stacking energy: -358.608 Base-Backbone interact. energy: -1.121 local terms energy: -386.596864 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -104.323 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1161.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.834597 (E_RNA) where: Base-Base interactions energy: -807.707 where: short stacking energy: -342.483 Base-Backbone interact. energy: -0.842 local terms energy: -359.285612 where: bonds (distance) C4'-P energy: -67.054 bonds (distance) P-C4' energy: -68.053 flat angles C4'-P-C4' energy: -77.442 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -90.015 Dist. restrs. and SS energy: 6.565 (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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1136.078698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.078698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.689749 (E_RNA) where: Base-Base interactions energy: -804.690 where: short stacking energy: -323.521 Base-Backbone interact. energy: -1.564 local terms energy: -331.435419 where: bonds (distance) C4'-P energy: -66.253 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1006.281728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.281728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.933204 (E_RNA) where: Base-Base interactions energy: -725.461 where: short stacking energy: -291.182 Base-Backbone interact. energy: 0.562 local terms energy: -284.033769 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -72.776 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1003.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.641411 (E_RNA) where: Base-Base interactions energy: -709.213 where: short stacking energy: -280.958 Base-Backbone interact. energy: 4.983 local terms energy: -301.411226 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -68.429 flat angles C4'-P-C4' energy: -65.274 flat angles P-C4'-P energy: -52.629 tors. eta vs tors. theta energy: -54.349 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -901.592619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.592619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.519830 (E_RNA) where: Base-Base interactions energy: -637.930 where: short stacking energy: -245.261 Base-Backbone interact. energy: -0.880 local terms energy: -265.709904 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -76.826 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -37.660 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1409.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.550520 (E_RNA) where: Base-Base interactions energy: -1003.828 where: short stacking energy: -414.355 Base-Backbone interact. energy: 1.765 local terms energy: -408.487451 where: bonds (distance) C4'-P energy: -82.139 bonds (distance) P-C4' energy: -69.364 flat angles C4'-P-C4' energy: -85.518 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -111.791 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1351.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.359285 (E_RNA) where: Base-Base interactions energy: -942.742 where: short stacking energy: -386.663 Base-Backbone interact. energy: -0.805 local terms energy: -409.812902 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -91.433 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -102.490 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1328.738590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.738590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.039974 (E_RNA) where: Base-Base interactions energy: -938.531 where: short stacking energy: -380.135 Base-Backbone interact. energy: -1.848 local terms energy: -389.660903 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -112.568 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1272.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.051191 (E_RNA) where: Base-Base interactions energy: -890.565 where: short stacking energy: -367.518 Base-Backbone interact. energy: -0.959 local terms energy: -382.527361 where: bonds (distance) C4'-P energy: -81.340 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -98.515 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1219.807421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.139072 (E_RNA) where: Base-Base interactions energy: -858.471 where: short stacking energy: -352.469 Base-Backbone interact. energy: -0.630 local terms energy: -362.038221 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -97.632 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1154.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.997722 (E_RNA) where: Base-Base interactions energy: -819.036 where: short stacking energy: -339.973 Base-Backbone interact. energy: 5.583 local terms energy: -342.544124 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -91.809 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1109.749749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.749749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.073822 (E_RNA) where: Base-Base interactions energy: -788.746 where: short stacking energy: -314.093 Base-Backbone interact. energy: -1.698 local terms energy: -320.630475 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -74.005 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1024.918041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.918041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.238966 (E_RNA) where: Base-Base interactions energy: -728.454 where: short stacking energy: -311.003 Base-Backbone interact. energy: 0.098 local terms energy: -300.882685 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -77.528 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -977.024113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.024113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.728477 (E_RNA) where: Base-Base interactions energy: -692.774 where: short stacking energy: -289.585 Base-Backbone interact. energy: 2.223 local terms energy: -289.176954 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -67.271 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -916.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.167873 (E_RNA) where: Base-Base interactions energy: -646.963 where: short stacking energy: -263.267 Base-Backbone interact. energy: -2.547 local terms energy: -269.657881 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -65.637 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1400.972457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.972457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.195990 (E_RNA) where: Base-Base interactions energy: -1005.701 where: short stacking energy: -404.350 Base-Backbone interact. energy: 0.931 local terms energy: -397.425694 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -75.586 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -112.884 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1337.246027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.246027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.130137 (E_RNA) where: Base-Base interactions energy: -970.777 where: short stacking energy: -397.517 Base-Backbone interact. energy: -1.735 local terms energy: -366.617885 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -68.979 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -48.767 tors. eta vs tors. theta energy: -105.653 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1350.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.017406 (E_RNA) where: Base-Base interactions energy: -954.185 where: short stacking energy: -378.113 Base-Backbone interact. energy: -2.346 local terms energy: -395.486213 where: bonds (distance) C4'-P energy: -64.530 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -91.270 flat angles P-C4'-P energy: -53.746 tors. eta vs tors. theta energy: -109.973 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1275.227481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.227481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.912268 (E_RNA) where: Base-Base interactions energy: -913.414 where: short stacking energy: -376.140 Base-Backbone interact. energy: -1.202 local terms energy: -362.296978 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -87.236 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -101.049 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1209.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.652291 (E_RNA) where: Base-Base interactions energy: -855.397 where: short stacking energy: -339.104 Base-Backbone interact. energy: -1.355 local terms energy: -354.899608 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -73.559 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -97.522 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1118.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.496978 (E_RNA) where: Base-Base interactions energy: -789.762 where: short stacking energy: -311.688 Base-Backbone interact. energy: -0.901 local terms energy: -331.833846 where: bonds (distance) C4'-P energy: -74.161 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 3.563 (S_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: 412 Temperature: 1.200000 Total energy: -1077.434535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.434535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.881206 (E_RNA) where: Base-Base interactions energy: -778.337 where: short stacking energy: -310.193 Base-Backbone interact. energy: -1.953 local terms energy: -298.591126 where: bonds (distance) C4'-P energy: -61.033 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -68.600 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1002.419759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.419759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.269278 (E_RNA) where: Base-Base interactions energy: -705.615 where: short stacking energy: -290.764 Base-Backbone interact. energy: -1.761 local terms energy: -296.892428 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -63.584 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -62.989 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1034.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.072824 (E_RNA) where: Base-Base interactions energy: -752.834 where: short stacking energy: -304.343 Base-Backbone interact. energy: -0.714 local terms energy: -285.524964 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -69.033 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -929.958085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.958085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.392475 (E_RNA) where: Base-Base interactions energy: -665.763 where: short stacking energy: -249.091 Base-Backbone interact. energy: 0.669 local terms energy: -267.297714 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -46.869 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1400.261136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.261136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.937782 (E_RNA) where: Base-Base interactions energy: -996.121 where: short stacking energy: -407.502 Base-Backbone interact. energy: -3.271 local terms energy: -402.545381 where: bonds (distance) C4'-P energy: -80.400 bonds (distance) P-C4' energy: -77.494 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -52.655 tors. eta vs tors. theta energy: -110.267 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1312.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.337161 (E_RNA) where: Base-Base interactions energy: -933.729 where: short stacking energy: -391.952 Base-Backbone interact. energy: -3.027 local terms energy: -377.581162 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -87.809 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -106.769 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1342.027777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.027777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.015714 (E_RNA) where: Base-Base interactions energy: -950.318 where: short stacking energy: -387.235 Base-Backbone interact. energy: 0.704 local terms energy: -394.401924 where: bonds (distance) C4'-P energy: -66.603 bonds (distance) P-C4' energy: -81.232 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -112.070 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1276.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.722765 (E_RNA) where: Base-Base interactions energy: -911.947 where: short stacking energy: -393.010 Base-Backbone interact. energy: -1.874 local terms energy: -363.901111 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -104.004 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1203.128206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.128206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.168058 (E_RNA) where: Base-Base interactions energy: -845.147 where: short stacking energy: -357.667 Base-Backbone interact. energy: -2.966 local terms energy: -357.055722 where: bonds (distance) C4'-P energy: -70.844 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -95.669 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1136.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.942190 (E_RNA) where: Base-Base interactions energy: -813.344 where: short stacking energy: -331.225 Base-Backbone interact. energy: -1.598 local terms energy: -325.000202 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -78.422 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -81.384 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1094.408098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.408098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.579948 (E_RNA) where: Base-Base interactions energy: -767.975 where: short stacking energy: -298.070 Base-Backbone interact. energy: 0.830 local terms energy: -329.434623 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -82.731 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1053.194426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.194426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.880156 (E_RNA) where: Base-Base interactions energy: -741.128 where: short stacking energy: -313.564 Base-Backbone interact. energy: -0.958 local terms energy: -313.794602 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -84.472 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1008.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.187461 (E_RNA) where: Base-Base interactions energy: -712.756 where: short stacking energy: -296.487 Base-Backbone interact. energy: -1.980 local terms energy: -294.451340 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -76.423 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -962.029846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.029846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.135611 (E_RNA) where: Base-Base interactions energy: -659.919 where: short stacking energy: -263.705 Base-Backbone interact. energy: 0.108 local terms energy: -308.324366 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1405.662237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.662237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.872598 (E_RNA) where: Base-Base interactions energy: -1004.747 where: short stacking energy: -424.786 Base-Backbone interact. energy: 0.383 local terms energy: -402.507913 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -75.681 flat angles C4'-P-C4' energy: -92.076 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -120.948 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1333.726307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.726307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.108766 (E_RNA) where: Base-Base interactions energy: -952.023 where: short stacking energy: -394.135 Base-Backbone interact. energy: -3.169 local terms energy: -379.916562 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -72.147 flat angles C4'-P-C4' energy: -85.505 flat angles P-C4'-P energy: -55.159 tors. eta vs tors. theta energy: -98.671 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1327.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.858533 (E_RNA) where: Base-Base interactions energy: -936.137 where: short stacking energy: -371.671 Base-Backbone interact. energy: -2.528 local terms energy: -390.193219 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1259.386285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.386285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.531917 (E_RNA) where: Base-Base interactions energy: -885.592 where: short stacking energy: -366.065 Base-Backbone interact. energy: -3.674 local terms energy: -374.265835 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -70.469 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -55.956 tors. eta vs tors. theta energy: -101.494 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1226.623434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.623434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.667850 (E_RNA) where: Base-Base interactions energy: -873.986 where: short stacking energy: -377.406 Base-Backbone interact. energy: -0.212 local terms energy: -353.469535 where: bonds (distance) C4'-P energy: -63.982 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -80.591 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -101.676 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1147.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.360496 (E_RNA) where: Base-Base interactions energy: -790.084 where: short stacking energy: -343.134 Base-Backbone interact. energy: -1.189 local terms energy: -360.087617 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -77.755 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -96.523 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1123.844514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.844514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.736907 (E_RNA) where: Base-Base interactions energy: -780.970 where: short stacking energy: -305.747 Base-Backbone interact. energy: -2.370 local terms energy: -341.396866 where: bonds (distance) C4'-P energy: -67.371 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -72.229 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1025.075865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.075865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.519718 (E_RNA) where: Base-Base interactions energy: -709.239 where: short stacking energy: -257.706 Base-Backbone interact. energy: -1.182 local terms energy: -317.098010 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -63.389 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -81.688 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -999.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.532418 (E_RNA) where: Base-Base interactions energy: -696.861 where: short stacking energy: -265.928 Base-Backbone interact. energy: -0.313 local terms energy: -303.358099 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -53.732 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -969.606704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.606704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.269151 (E_RNA) where: Base-Base interactions energy: -694.553 where: short stacking energy: -294.404 Base-Backbone interact. energy: -1.138 local terms energy: -277.578353 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 3.662 (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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1395.989820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.989820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.714554 (E_RNA) where: Base-Base interactions energy: -997.481 where: short stacking energy: -415.445 Base-Backbone interact. energy: -1.675 local terms energy: -397.558915 where: bonds (distance) C4'-P energy: -75.008 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -84.446 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -106.450 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1316.481047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.481047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.460702 (E_RNA) where: Base-Base interactions energy: -943.890 where: short stacking energy: -397.496 Base-Backbone interact. energy: 0.260 local terms energy: -375.830755 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -58.933 tors. eta vs tors. theta energy: -98.267 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1333.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.289327 (E_RNA) where: Base-Base interactions energy: -948.227 where: short stacking energy: -365.248 Base-Backbone interact. energy: -2.095 local terms energy: -383.968007 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -104.053 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1253.088997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.088997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.843913 (E_RNA) where: Base-Base interactions energy: -884.147 where: short stacking energy: -369.200 Base-Backbone interact. energy: -1.640 local terms energy: -369.056633 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -76.747 flat angles C4'-P-C4' energy: -80.601 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -103.830 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1228.734956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.734956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.392807 (E_RNA) where: Base-Base interactions energy: -860.647 where: short stacking energy: -356.338 Base-Backbone interact. energy: 0.558 local terms energy: -370.304509 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -83.567 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -91.646 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1149.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.577604 (E_RNA) where: Base-Base interactions energy: -799.353 where: short stacking energy: -323.342 Base-Backbone interact. energy: 0.907 local terms energy: -353.131917 where: bonds (distance) C4'-P energy: -73.457 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -78.930 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1105.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.961962 (E_RNA) where: Base-Base interactions energy: -790.451 where: short stacking energy: -316.270 Base-Backbone interact. energy: 1.534 local terms energy: -318.044063 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1033.724278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.724278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.712830 (E_RNA) where: Base-Base interactions energy: -723.019 where: short stacking energy: -296.648 Base-Backbone interact. energy: -1.443 local terms energy: -312.251005 where: bonds (distance) C4'-P energy: -67.349 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -63.957 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -80.965 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1049.993233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.412400 (E_RNA) where: Base-Base interactions energy: -731.188 where: short stacking energy: -295.036 Base-Backbone interact. energy: -0.863 local terms energy: -320.360979 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -73.164 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -77.280 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: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -982.000308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.000308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.114692 (E_RNA) where: Base-Base interactions energy: -701.619 where: short stacking energy: -287.216 Base-Backbone interact. energy: 4.836 local terms energy: -287.331626 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1417.673999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.673999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.680762 (E_RNA) where: Base-Base interactions energy: -1003.742 where: short stacking energy: -410.178 Base-Backbone interact. energy: -0.512 local terms energy: -414.427384 where: bonds (distance) C4'-P energy: -76.673 bonds (distance) P-C4' energy: -73.081 flat angles C4'-P-C4' energy: -92.235 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -111.396 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1330.369468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.369468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.116886 (E_RNA) where: Base-Base interactions energy: -947.392 where: short stacking energy: -383.828 Base-Backbone interact. energy: -4.181 local terms energy: -380.543569 where: bonds (distance) C4'-P energy: -75.159 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -91.693 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -95.411 Dist. restrs. and SS energy: 1.747 (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: 416 Temperature: 1.000000 Total energy: -1312.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.875336 (E_RNA) where: Base-Base interactions energy: -917.875 where: short stacking energy: -387.844 Base-Backbone interact. energy: -0.780 local terms energy: -395.219890 where: bonds (distance) C4'-P energy: -80.508 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -112.910 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1292.892399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.892399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.911318 (E_RNA) where: Base-Base interactions energy: -911.368 where: short stacking energy: -380.741 Base-Backbone interact. energy: 1.447 local terms energy: -384.990178 where: bonds (distance) C4'-P energy: -78.010 bonds (distance) P-C4' energy: -66.950 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -98.361 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1228.552401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.552401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.718752 (E_RNA) where: Base-Base interactions energy: -880.333 where: short stacking energy: -381.261 Base-Backbone interact. energy: -1.136 local terms energy: -348.250418 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -79.993 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -105.816 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1115.521112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.373374 (E_RNA) where: Base-Base interactions energy: -766.481 where: short stacking energy: -326.125 Base-Backbone interact. energy: -1.604 local terms energy: -349.289096 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -71.994 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1167.497306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.497306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.632675 (E_RNA) where: Base-Base interactions energy: -836.030 where: short stacking energy: -345.369 Base-Backbone interact. energy: -1.582 local terms energy: -331.020136 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -79.767 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -92.366 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1028.195983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.195983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.173206 (E_RNA) where: Base-Base interactions energy: -714.453 where: short stacking energy: -294.707 Base-Backbone interact. energy: 4.373 local terms energy: -320.093753 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -67.560 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -64.083 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1007.281754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.281754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.405986 (E_RNA) where: Base-Base interactions energy: -715.694 where: short stacking energy: -290.182 Base-Backbone interact. energy: 2.029 local terms energy: -294.740533 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -996.486581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.486581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.709827 (E_RNA) where: Base-Base interactions energy: -715.575 where: short stacking energy: -285.039 Base-Backbone interact. energy: 2.768 local terms energy: -284.903260 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -69.461 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -79.857 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1386.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.426365 (E_RNA) where: Base-Base interactions energy: -972.216 where: short stacking energy: -409.973 Base-Backbone interact. energy: -0.189 local terms energy: -415.021695 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -89.907 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -115.865 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1305.302973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.302973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.748699 (E_RNA) where: Base-Base interactions energy: -920.473 where: short stacking energy: -372.958 Base-Backbone interact. energy: -2.667 local terms energy: -383.608486 where: bonds (distance) C4'-P energy: -76.799 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -94.313 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1324.746961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.746961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.588132 (E_RNA) where: Base-Base interactions energy: -937.966 where: short stacking energy: -386.053 Base-Backbone interact. energy: 1.002 local terms energy: -389.623936 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -77.542 flat angles P-C4'-P energy: -59.772 tors. eta vs tors. theta energy: -104.077 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1279.014699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.806856 (E_RNA) where: Base-Base interactions energy: -900.891 where: short stacking energy: -369.848 Base-Backbone interact. energy: -1.158 local terms energy: -378.757789 where: bonds (distance) C4'-P energy: -79.549 bonds (distance) P-C4' energy: -73.341 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -104.474 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1212.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.581642 (E_RNA) where: Base-Base interactions energy: -880.352 where: short stacking energy: -369.697 Base-Backbone interact. energy: -2.178 local terms energy: -332.051795 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -96.021 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1175.720439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.720439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.117253 (E_RNA) where: Base-Base interactions energy: -839.789 where: short stacking energy: -332.681 Base-Backbone interact. energy: -0.741 local terms energy: -336.587022 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -91.094 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1074.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.758901 (E_RNA) where: Base-Base interactions energy: -739.790 where: short stacking energy: -303.400 Base-Backbone interact. energy: -1.457 local terms energy: -334.511733 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -79.784 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1040.529622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.529622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.275749 (E_RNA) where: Base-Base interactions energy: -715.458 where: short stacking energy: -307.464 Base-Backbone interact. energy: -1.440 local terms energy: -326.377401 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -69.024 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1017.631749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.631749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.352576 (E_RNA) where: Base-Base interactions energy: -715.685 where: short stacking energy: -279.709 Base-Backbone interact. energy: -0.711 local terms energy: -302.956694 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -78.984 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -972.270606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.270606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.214430 (E_RNA) where: Base-Base interactions energy: -711.719 where: short stacking energy: -288.394 Base-Backbone interact. energy: 5.570 local terms energy: -268.064981 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -69.189 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1419.325512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.325512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.960489 (E_RNA) where: Base-Base interactions energy: -1003.756 where: short stacking energy: -420.184 Base-Backbone interact. energy: -1.927 local terms energy: -415.276903 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -80.552 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -109.311 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1309.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.962248 (E_RNA) where: Base-Base interactions energy: -901.020 where: short stacking energy: -376.449 Base-Backbone interact. energy: -0.240 local terms energy: -409.701591 where: bonds (distance) C4'-P energy: -73.317 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -88.345 flat angles P-C4'-P energy: -61.210 tors. eta vs tors. theta energy: -101.350 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1306.080867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.080867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.996558 (E_RNA) where: Base-Base interactions energy: -931.428 where: short stacking energy: -369.185 Base-Backbone interact. energy: 0.904 local terms energy: -377.472688 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -84.719 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -101.859 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1301.258895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.258895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.249811 (E_RNA) where: Base-Base interactions energy: -930.691 where: short stacking energy: -378.883 Base-Backbone interact. energy: -1.311 local terms energy: -370.247592 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -77.866 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -103.959 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1214.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.686700 (E_RNA) where: Base-Base interactions energy: -854.835 where: short stacking energy: -354.731 Base-Backbone interact. energy: -1.863 local terms energy: -358.988698 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -96.002 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1185.936889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.936889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.114089 (E_RNA) where: Base-Base interactions energy: -840.545 where: short stacking energy: -349.581 Base-Backbone interact. energy: -3.174 local terms energy: -343.395220 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1114.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.573870 (E_RNA) where: Base-Base interactions energy: -793.082 where: short stacking energy: -325.886 Base-Backbone interact. energy: -0.474 local terms energy: -328.017917 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -76.651 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -93.716 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1022.635861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.635861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.111899 (E_RNA) where: Base-Base interactions energy: -716.349 where: short stacking energy: -296.145 Base-Backbone interact. energy: -0.827 local terms energy: -307.935992 where: bonds (distance) C4'-P energy: -65.545 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -59.193 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -971.192394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.192394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.079440 (E_RNA) where: Base-Base interactions energy: -694.546 where: short stacking energy: -284.434 Base-Backbone interact. energy: -0.866 local terms energy: -278.666937 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -67.562 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -65.054 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -991.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.462004 (E_RNA) where: Base-Base interactions energy: -679.068 where: short stacking energy: -284.728 Base-Backbone interact. energy: -1.226 local terms energy: -313.167682 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1403.628140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.628140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.863386 (E_RNA) where: Base-Base interactions energy: -989.600 where: short stacking energy: -420.336 Base-Backbone interact. energy: 6.028 local terms energy: -421.291918 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -89.567 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -111.846 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1354.439549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.439549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.801508 (E_RNA) where: Base-Base interactions energy: -957.152 where: short stacking energy: -394.859 Base-Backbone interact. energy: -1.192 local terms energy: -398.458152 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -90.294 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -104.621 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1305.948825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.948825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.307292 (E_RNA) where: Base-Base interactions energy: -913.279 where: short stacking energy: -382.066 Base-Backbone interact. energy: -2.791 local terms energy: -391.237274 where: bonds (distance) C4'-P energy: -72.419 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -88.865 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -109.631 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1280.647163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.647163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.540604 (E_RNA) where: Base-Base interactions energy: -916.695 where: short stacking energy: -376.959 Base-Backbone interact. energy: -1.693 local terms energy: -364.152748 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -72.173 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -106.189 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1250.364507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.364507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.732758 (E_RNA) where: Base-Base interactions energy: -902.972 where: short stacking energy: -372.386 Base-Backbone interact. energy: -1.096 local terms energy: -347.664807 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -100.118 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1171.368349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.368349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.813888 (E_RNA) where: Base-Base interactions energy: -834.580 where: short stacking energy: -344.771 Base-Backbone interact. energy: -1.932 local terms energy: -336.301927 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -86.521 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1104.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.919624 (E_RNA) where: Base-Base interactions energy: -755.885 where: short stacking energy: -313.270 Base-Backbone interact. energy: 0.283 local terms energy: -350.317731 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -69.428 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -89.193 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1049.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.514071 (E_RNA) where: Base-Base interactions energy: -744.380 where: short stacking energy: -299.032 Base-Backbone interact. energy: 0.598 local terms energy: -307.732019 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -979.380836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.380836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.983115 (E_RNA) where: Base-Base interactions energy: -684.350 where: short stacking energy: -273.851 Base-Backbone interact. energy: 1.744 local terms energy: -300.377258 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -60.963 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -935.109086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.109086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.960873 (E_RNA) where: Base-Base interactions energy: -681.354 where: short stacking energy: -290.197 Base-Backbone interact. energy: -1.265 local terms energy: -257.342391 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -71.320 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1401.418697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.418697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.412818 (E_RNA) where: Base-Base interactions energy: -1000.407 where: short stacking energy: -411.920 Base-Backbone interact. energy: -1.685 local terms energy: -401.321074 where: bonds (distance) C4'-P energy: -71.647 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -107.107 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1325.005727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.005727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.653168 (E_RNA) where: Base-Base interactions energy: -943.584 where: short stacking energy: -380.695 Base-Backbone interact. energy: -0.657 local terms energy: -382.412383 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -78.085 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -100.179 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1316.159277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.159277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.720815 (E_RNA) where: Base-Base interactions energy: -934.654 where: short stacking energy: -382.790 Base-Backbone interact. energy: 0.493 local terms energy: -383.559234 where: bonds (distance) C4'-P energy: -74.787 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -105.108 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: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1275.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.684053 (E_RNA) where: Base-Base interactions energy: -904.773 where: short stacking energy: -357.188 Base-Backbone interact. energy: -3.288 local terms energy: -369.622876 where: bonds (distance) C4'-P energy: -81.747 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -55.597 tors. eta vs tors. theta energy: -91.846 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1155.279136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.279136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.357351 (E_RNA) where: Base-Base interactions energy: -820.724 where: short stacking energy: -333.988 Base-Backbone interact. energy: 0.131 local terms energy: -335.764579 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -71.500 flat angles C4'-P-C4' energy: -81.119 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1147.424464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.921402 (E_RNA) where: Base-Base interactions energy: -821.758 where: short stacking energy: -344.265 Base-Backbone interact. energy: 2.549 local terms energy: -329.711844 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -97.528 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1079.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.438441 (E_RNA) where: Base-Base interactions energy: -737.384 where: short stacking energy: -320.360 Base-Backbone interact. energy: -0.478 local terms energy: -344.576750 where: bonds (distance) C4'-P energy: -73.718 bonds (distance) P-C4' energy: -65.367 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1036.959786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.959786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.459161 (E_RNA) where: Base-Base interactions energy: -728.256 where: short stacking energy: -291.267 Base-Backbone interact. energy: -0.770 local terms energy: -311.433608 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -62.721 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -78.543 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1038.270909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.160627 (E_RNA) where: Base-Base interactions energy: -724.690 where: short stacking energy: -329.688 Base-Backbone interact. energy: -1.158 local terms energy: -315.312931 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -72.964 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -950.914787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.914787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.221998 (E_RNA) where: Base-Base interactions energy: -688.135 where: short stacking energy: -287.997 Base-Backbone interact. energy: -0.210 local terms energy: -264.877628 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -61.560 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1406.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.596167 (E_RNA) where: Base-Base interactions energy: -1002.071 where: short stacking energy: -423.885 Base-Backbone interact. energy: 1.384 local terms energy: -406.908917 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -109.059 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1307.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.764758 (E_RNA) where: Base-Base interactions energy: -917.520 where: short stacking energy: -377.251 Base-Backbone interact. energy: 1.746 local terms energy: -393.990188 where: bonds (distance) C4'-P energy: -79.315 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -99.955 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1316.465837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.276255 (E_RNA) where: Base-Base interactions energy: -923.883 where: short stacking energy: -396.144 Base-Backbone interact. energy: -2.115 local terms energy: -392.278712 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -76.463 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -112.709 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1252.289686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.289686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.745906 (E_RNA) where: Base-Base interactions energy: -875.342 where: short stacking energy: -353.960 Base-Backbone interact. energy: -2.543 local terms energy: -375.860840 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -78.010 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -101.836 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1177.038468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.038468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.506974 (E_RNA) where: Base-Base interactions energy: -831.243 where: short stacking energy: -331.414 Base-Backbone interact. energy: -1.187 local terms energy: -347.077016 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -77.667 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -94.950 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1139.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.834271 (E_RNA) where: Base-Base interactions energy: -813.703 where: short stacking energy: -332.982 Base-Backbone interact. energy: 0.986 local terms energy: -329.117235 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -89.017 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1088.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.538856 (E_RNA) where: Base-Base interactions energy: -776.267 where: short stacking energy: -325.334 Base-Backbone interact. energy: 1.128 local terms energy: -316.399772 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -79.511 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -80.038 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1030.846383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.846383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.886701 (E_RNA) where: Base-Base interactions energy: -718.382 where: short stacking energy: -299.058 Base-Backbone interact. energy: 1.374 local terms energy: -315.878573 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -74.082 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1017.963536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.963536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.785013 (E_RNA) where: Base-Base interactions energy: -713.117 where: short stacking energy: -285.442 Base-Backbone interact. energy: -1.458 local terms energy: -307.209393 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: 3.821 (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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -947.178967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.178967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.024952 (E_RNA) where: Base-Base interactions energy: -671.840 where: short stacking energy: -270.231 Base-Backbone interact. energy: -1.606 local terms energy: -275.579067 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -56.535 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1400.516750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.516750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.992028 (E_RNA) where: Base-Base interactions energy: -994.381 where: short stacking energy: -423.169 Base-Backbone interact. energy: -2.725 local terms energy: -404.886350 where: bonds (distance) C4'-P energy: -72.741 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -81.380 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -108.729 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1323.830367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.830367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.384864 (E_RNA) where: Base-Base interactions energy: -930.125 where: short stacking energy: -375.584 Base-Backbone interact. energy: -1.763 local terms energy: -393.497363 where: bonds (distance) C4'-P energy: -81.163 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -74.570 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -104.462 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1314.154536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.154536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.886206 (E_RNA) where: Base-Base interactions energy: -933.114 where: short stacking energy: -377.137 Base-Backbone interact. energy: -1.199 local terms energy: -381.573712 where: bonds (distance) C4'-P energy: -75.862 bonds (distance) P-C4' energy: -73.978 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -109.662 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1272.601333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.601333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.400609 (E_RNA) where: Base-Base interactions energy: -903.675 where: short stacking energy: -353.059 Base-Backbone interact. energy: -3.373 local terms energy: -367.352291 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -78.888 flat angles C4'-P-C4' energy: -82.443 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -94.287 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1194.729954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.729954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.070296 (E_RNA) where: Base-Base interactions energy: -842.368 where: short stacking energy: -347.992 Base-Backbone interact. energy: 1.118 local terms energy: -354.820199 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -74.171 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -97.079 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1143.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.070921 (E_RNA) where: Base-Base interactions energy: -810.871 where: short stacking energy: -329.012 Base-Backbone interact. energy: 1.926 local terms energy: -336.125296 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -82.038 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1045.223890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.223890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.124074 (E_RNA) where: Base-Base interactions energy: -729.519 where: short stacking energy: -298.672 Base-Backbone interact. energy: -0.714 local terms energy: -316.890803 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -83.054 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1020.871127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.871127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.779557 (E_RNA) where: Base-Base interactions energy: -716.583 where: short stacking energy: -289.677 Base-Backbone interact. energy: 0.303 local terms energy: -306.500022 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1022.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.842531 (E_RNA) where: Base-Base interactions energy: -724.452 where: short stacking energy: -292.096 Base-Backbone interact. energy: 0.594 local terms energy: -299.984757 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -65.429 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -987.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.297198 (E_RNA) where: Base-Base interactions energy: -692.767 where: short stacking energy: -288.393 Base-Backbone interact. energy: 0.007 local terms energy: -297.536841 where: bonds (distance) C4'-P energy: -64.188 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -73.593 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1379.846137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.846137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.802799 (E_RNA) where: Base-Base interactions energy: -993.666 where: short stacking energy: -402.742 Base-Backbone interact. energy: -2.361 local terms energy: -384.775208 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -101.846 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1329.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.026248 (E_RNA) where: Base-Base interactions energy: -949.910 where: short stacking energy: -387.847 Base-Backbone interact. energy: -0.433 local terms energy: -380.682474 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -79.186 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -104.161 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1305.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.278303 (E_RNA) where: Base-Base interactions energy: -904.570 where: short stacking energy: -376.457 Base-Backbone interact. energy: -2.990 local terms energy: -398.718737 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -79.433 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -111.090 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1206.504691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.504691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.969422 (E_RNA) where: Base-Base interactions energy: -842.647 where: short stacking energy: -356.097 Base-Backbone interact. energy: -1.847 local terms energy: -364.476101 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -74.031 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -60.596 tors. eta vs tors. theta energy: -88.579 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1252.424651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.424651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.859236 (E_RNA) where: Base-Base interactions energy: -889.646 where: short stacking energy: -358.362 Base-Backbone interact. energy: -1.716 local terms energy: -362.497389 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -99.124 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1133.762832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.762832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.202020 (E_RNA) where: Base-Base interactions energy: -801.941 where: short stacking energy: -325.770 Base-Backbone interact. energy: 1.155 local terms energy: -335.415635 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -81.565 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1064.398533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.398533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.221988 (E_RNA) where: Base-Base interactions energy: -762.659 where: short stacking energy: -308.292 Base-Backbone interact. energy: -1.208 local terms energy: -302.355938 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -70.767 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1051.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.049982 (E_RNA) where: Base-Base interactions energy: -730.074 where: short stacking energy: -306.575 Base-Backbone interact. energy: 0.402 local terms energy: -323.378041 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1027.599899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.599899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.749958 (E_RNA) where: Base-Base interactions energy: -714.085 where: short stacking energy: -298.303 Base-Backbone interact. energy: -0.428 local terms energy: -316.236352 where: bonds (distance) C4'-P energy: -69.488 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -74.673 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -962.455180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.455180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.656694 (E_RNA) where: Base-Base interactions energy: -657.222 where: short stacking energy: -268.486 Base-Backbone interact. energy: -1.072 local terms energy: -306.362348 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -79.266 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -76.252 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1377.721656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.721656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.576529 (E_RNA) where: Base-Base interactions energy: -991.523 where: short stacking energy: -404.970 Base-Backbone interact. energy: -2.299 local terms energy: -384.754037 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -86.649 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -103.033 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1330.386931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.386931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.331222 (E_RNA) where: Base-Base interactions energy: -938.523 where: short stacking energy: -381.707 Base-Backbone interact. energy: -2.533 local terms energy: -391.276109 where: bonds (distance) C4'-P energy: -78.176 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -83.867 flat angles P-C4'-P energy: -58.771 tors. eta vs tors. theta energy: -105.762 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1290.431088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.431088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.951232 (E_RNA) where: Base-Base interactions energy: -915.939 where: short stacking energy: -376.669 Base-Backbone interact. energy: 4.616 local terms energy: -380.628185 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -75.377 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -102.638 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1256.232753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.232753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.415578 (E_RNA) where: Base-Base interactions energy: -894.640 where: short stacking energy: -368.423 Base-Backbone interact. energy: -0.913 local terms energy: -361.862165 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -82.885 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -106.534 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1231.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.083278 (E_RNA) where: Base-Base interactions energy: -868.516 where: short stacking energy: -363.838 Base-Backbone interact. energy: -1.839 local terms energy: -363.728103 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -101.757 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1166.116952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.116952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.538514 (E_RNA) where: Base-Base interactions energy: -831.681 where: short stacking energy: -334.509 Base-Backbone interact. energy: -0.492 local terms energy: -335.365699 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -85.183 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1067.783934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.783934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.789449 (E_RNA) where: Base-Base interactions energy: -742.023 where: short stacking energy: -305.338 Base-Backbone interact. energy: -1.050 local terms energy: -326.715794 where: bonds (distance) C4'-P energy: -66.885 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -71.365 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1036.788971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.788971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.536391 (E_RNA) where: Base-Base interactions energy: -738.205 where: short stacking energy: -289.668 Base-Backbone interact. energy: -1.091 local terms energy: -299.240973 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 1.747 (S_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: 424 Temperature: 1.300000 Total energy: -990.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.278010 (E_RNA) where: Base-Base interactions energy: -703.846 where: short stacking energy: -268.073 Base-Backbone interact. energy: 2.040 local terms energy: -290.472177 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -60.868 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -969.325589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.325589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.105889 (E_RNA) where: Base-Base interactions energy: -692.718 where: short stacking energy: -285.997 Base-Backbone interact. energy: -0.662 local terms energy: -279.725360 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -67.976 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1387.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.016004 (E_RNA) where: Base-Base interactions energy: -996.129 where: short stacking energy: -394.357 Base-Backbone interact. energy: -2.234 local terms energy: -390.652812 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -86.813 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -100.461 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1344.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.995177 (E_RNA) where: Base-Base interactions energy: -979.992 where: short stacking energy: -401.765 Base-Backbone interact. energy: 2.198 local terms energy: -367.200832 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -75.111 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -96.713 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1303.314117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.314117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.472901 (E_RNA) where: Base-Base interactions energy: -926.684 where: short stacking energy: -400.260 Base-Backbone interact. energy: 1.104 local terms energy: -378.892527 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -84.020 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -109.494 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1249.291504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.291504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.744534 (E_RNA) where: Base-Base interactions energy: -884.192 where: short stacking energy: -346.651 Base-Backbone interact. energy: -2.531 local terms energy: -364.021666 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -79.248 flat angles P-C4'-P energy: -52.934 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1213.365580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.365580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.108757 (E_RNA) where: Base-Base interactions energy: -869.842 where: short stacking energy: -362.695 Base-Backbone interact. energy: -0.404 local terms energy: -344.863431 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -96.103 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1105.755347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.793984 (E_RNA) where: Base-Base interactions energy: -774.866 where: short stacking energy: -328.755 Base-Backbone interact. energy: 0.471 local terms energy: -333.398951 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -74.368 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1120.029414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.337013 (E_RNA) where: Base-Base interactions energy: -807.332 where: short stacking energy: -314.693 Base-Backbone interact. energy: -1.611 local terms energy: -312.394543 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -75.453 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -989.611806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.611806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.105123 (E_RNA) where: Base-Base interactions energy: -692.846 where: short stacking energy: -290.266 Base-Backbone interact. energy: -0.924 local terms energy: -300.334842 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -976.759067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.759067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.959286 (E_RNA) where: Base-Base interactions energy: -682.831 where: short stacking energy: -276.002 Base-Backbone interact. energy: 1.766 local terms energy: -300.894511 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -71.968 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -953.242287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.242287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.728814 (E_RNA) where: Base-Base interactions energy: -678.200 where: short stacking energy: -260.875 Base-Backbone interact. energy: 2.470 local terms energy: -279.998631 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -56.894 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1401.561488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.561488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.860416 (E_RNA) where: Base-Base interactions energy: -1006.653 where: short stacking energy: -411.548 Base-Backbone interact. energy: -3.465 local terms energy: -392.742183 where: bonds (distance) C4'-P energy: -73.740 bonds (distance) P-C4' energy: -80.628 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -104.294 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1323.269929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.269929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.792379 (E_RNA) where: Base-Base interactions energy: -939.018 where: short stacking energy: -378.592 Base-Backbone interact. energy: 0.713 local terms energy: -386.487384 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -88.947 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -104.341 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: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1282.269305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.269305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.823574 (E_RNA) where: Base-Base interactions energy: -897.328 where: short stacking energy: -355.280 Base-Backbone interact. energy: 3.067 local terms energy: -389.562755 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -98.544 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1269.820446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.820446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.610002 (E_RNA) where: Base-Base interactions energy: -912.342 where: short stacking energy: -365.588 Base-Backbone interact. energy: -2.384 local terms energy: -357.883909 where: bonds (distance) C4'-P energy: -77.671 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -97.190 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1222.076462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.076462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.970552 (E_RNA) where: Base-Base interactions energy: -868.680 where: short stacking energy: -362.536 Base-Backbone interact. energy: 4.507 local terms energy: -359.797359 where: bonds (distance) C4'-P energy: -65.339 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -99.854 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1105.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.791082 (E_RNA) where: Base-Base interactions energy: -749.940 where: short stacking energy: -326.808 Base-Backbone interact. energy: -0.764 local terms energy: -358.086845 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -56.635 tors. eta vs tors. theta energy: -84.138 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1143.161001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.161001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.207656 (E_RNA) where: Base-Base interactions energy: -825.571 where: short stacking energy: -328.109 Base-Backbone interact. energy: -1.608 local terms energy: -317.029355 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -84.463 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -995.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.030086 (E_RNA) where: Base-Base interactions energy: -734.915 where: short stacking energy: -290.174 Base-Backbone interact. energy: 2.608 local terms energy: -265.722670 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -990.629195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.629195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.018408 (E_RNA) where: Base-Base interactions energy: -698.395 where: short stacking energy: -283.231 Base-Backbone interact. energy: 1.599 local terms energy: -295.222460 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -977.361348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.361348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.331336 (E_RNA) where: Base-Base interactions energy: -698.837 where: short stacking energy: -268.813 Base-Backbone interact. energy: -1.004 local terms energy: -279.490345 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1403.724920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.724920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.907611 (E_RNA) where: Base-Base interactions energy: -1002.447 where: short stacking energy: -395.078 Base-Backbone interact. energy: -1.689 local terms energy: -400.772358 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -75.548 flat angles C4'-P-C4' energy: -90.547 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1303.111816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.111816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.669010 (E_RNA) where: Base-Base interactions energy: -909.905 where: short stacking energy: -393.739 Base-Backbone interact. energy: -1.143 local terms energy: -393.621150 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1300.488773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.488773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.798944 (E_RNA) where: Base-Base interactions energy: -915.632 where: short stacking energy: -371.646 Base-Backbone interact. energy: -3.317 local terms energy: -382.849680 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -83.678 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -95.110 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1265.923795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.923795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.781290 (E_RNA) where: Base-Base interactions energy: -884.299 where: short stacking energy: -362.306 Base-Backbone interact. energy: -3.754 local terms energy: -379.728410 where: bonds (distance) C4'-P energy: -66.330 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -80.460 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -105.205 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1212.029139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.029139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.616385 (E_RNA) where: Base-Base interactions energy: -868.943 where: short stacking energy: -376.073 Base-Backbone interact. energy: -2.122 local terms energy: -342.552013 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -102.741 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1161.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.017293 (E_RNA) where: Base-Base interactions energy: -817.837 where: short stacking energy: -332.403 Base-Backbone interact. energy: -1.987 local terms energy: -343.193071 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -78.507 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -88.363 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1075.031329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.031329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.106076 (E_RNA) where: Base-Base interactions energy: -775.650 where: short stacking energy: -322.257 Base-Backbone interact. energy: -1.058 local terms energy: -303.398665 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -66.713 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 5.075 (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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1032.314757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.314757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.883928 (E_RNA) where: Base-Base interactions energy: -735.558 where: short stacking energy: -287.619 Base-Backbone interact. energy: -0.590 local terms energy: -297.736430 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -61.573 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -996.083040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.083040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.922547 (E_RNA) where: Base-Base interactions energy: -693.489 where: short stacking energy: -285.203 Base-Backbone interact. energy: 2.159 local terms energy: -306.592980 where: bonds (distance) C4'-P energy: -67.977 bonds (distance) P-C4' energy: -66.986 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -61.934 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -969.825693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.825693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.149786 (E_RNA) where: Base-Base interactions energy: -668.194 where: short stacking energy: -265.611 Base-Backbone interact. energy: -1.465 local terms energy: -301.490817 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -70.218 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1399.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.130113 (E_RNA) where: Base-Base interactions energy: -987.640 where: short stacking energy: -409.132 Base-Backbone interact. energy: -0.160 local terms energy: -412.329688 where: bonds (distance) C4'-P energy: -77.979 bonds (distance) P-C4' energy: -81.816 flat angles C4'-P-C4' energy: -85.859 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -102.336 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1316.852511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.852511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.736976 (E_RNA) where: Base-Base interactions energy: -935.487 where: short stacking energy: -391.603 Base-Backbone interact. energy: -0.863 local terms energy: -382.386808 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -112.370 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1290.814155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.814155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.129973 (E_RNA) where: Base-Base interactions energy: -913.539 where: short stacking energy: -377.739 Base-Backbone interact. energy: -2.472 local terms energy: -376.119858 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -54.215 tors. eta vs tors. theta energy: -98.409 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1257.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.486367 (E_RNA) where: Base-Base interactions energy: -872.748 where: short stacking energy: -365.693 Base-Backbone interact. energy: -1.363 local terms energy: -385.374574 where: bonds (distance) C4'-P energy: -76.494 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -82.879 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -98.770 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1207.715915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.715915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.334645 (E_RNA) where: Base-Base interactions energy: -869.213 where: short stacking energy: -381.008 Base-Backbone interact. energy: -1.479 local terms energy: -340.642799 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -100.387 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1174.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.974650 (E_RNA) where: Base-Base interactions energy: -839.690 where: short stacking energy: -353.762 Base-Backbone interact. energy: -1.034 local terms energy: -335.251097 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -81.090 Dist. restrs. and SS energy: 1.302 (S_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: 428 Temperature: 1.200000 Total energy: -1053.551235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.551235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.117222 (E_RNA) where: Base-Base interactions energy: -750.771 where: short stacking energy: -323.749 Base-Backbone interact. energy: -0.592 local terms energy: -303.753550 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -79.035 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -995.686407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.686407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.640816 (E_RNA) where: Base-Base interactions energy: -713.433 where: short stacking energy: -280.010 Base-Backbone interact. energy: 0.658 local terms energy: -283.866211 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -60.356 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -63.003 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -994.314540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.314540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.595842 (E_RNA) where: Base-Base interactions energy: -693.443 where: short stacking energy: -272.966 Base-Backbone interact. energy: 0.015 local terms energy: -302.167740 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -956.527366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.527366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.485318 (E_RNA) where: Base-Base interactions energy: -694.531 where: short stacking energy: -283.400 Base-Backbone interact. energy: -1.591 local terms energy: -262.363321 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 1.958 (S_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: 429 Temperature: 0.900000 Total energy: -1407.946453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.946453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.910652 (E_RNA) where: Base-Base interactions energy: -1012.144 where: short stacking energy: -423.343 Base-Backbone interact. energy: -1.067 local terms energy: -396.700493 where: bonds (distance) C4'-P energy: -67.248 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -88.013 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -110.629 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1291.710600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.710600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.727398 (E_RNA) where: Base-Base interactions energy: -909.092 where: short stacking energy: -371.044 Base-Backbone interact. energy: -2.083 local terms energy: -382.553188 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -77.511 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -101.048 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1287.416230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.416230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.711535 (E_RNA) where: Base-Base interactions energy: -910.296 where: short stacking energy: -375.810 Base-Backbone interact. energy: -2.585 local terms energy: -375.830991 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -102.167 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1248.278814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.278814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.832140 (E_RNA) where: Base-Base interactions energy: -868.515 where: short stacking energy: -357.252 Base-Backbone interact. energy: -1.819 local terms energy: -380.498328 where: bonds (distance) C4'-P energy: -76.073 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -76.211 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -102.859 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1192.870771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.870771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.604822 (E_RNA) where: Base-Base interactions energy: -828.116 where: short stacking energy: -344.116 Base-Backbone interact. energy: -0.079 local terms energy: -366.410171 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -95.699 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1189.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.439315 (E_RNA) where: Base-Base interactions energy: -860.047 where: short stacking energy: -355.107 Base-Backbone interact. energy: 0.664 local terms energy: -332.056568 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -80.679 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1067.843483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.843483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.281928 (E_RNA) where: Base-Base interactions energy: -746.362 where: short stacking energy: -314.948 Base-Backbone interact. energy: -0.739 local terms energy: -322.180951 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -998.781879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.781879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.177023 (E_RNA) where: Base-Base interactions energy: -712.695 where: short stacking energy: -276.633 Base-Backbone interact. energy: -0.541 local terms energy: -287.941212 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -64.504 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -983.174979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.174979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.322594 (E_RNA) where: Base-Base interactions energy: -698.163 where: short stacking energy: -284.123 Base-Backbone interact. energy: 4.250 local terms energy: -290.409248 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -940.305169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.305169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.161435 (E_RNA) where: Base-Base interactions energy: -648.107 where: short stacking energy: -253.373 Base-Backbone interact. energy: 1.258 local terms energy: -295.312383 where: bonds (distance) C4'-P energy: -70.979 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -62.120 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -64.819 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1399.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.479619 (E_RNA) where: Base-Base interactions energy: -1007.781 where: short stacking energy: -414.296 Base-Backbone interact. energy: -2.456 local terms energy: -390.242267 where: bonds (distance) C4'-P energy: -71.174 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -105.034 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1333.731451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.731451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.988803 (E_RNA) where: Base-Base interactions energy: -943.354 where: short stacking energy: -389.959 Base-Backbone interact. energy: -3.465 local terms energy: -389.169822 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -86.456 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -104.836 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1280.586009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.586009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.185816 (E_RNA) where: Base-Base interactions energy: -891.269 where: short stacking energy: -375.094 Base-Backbone interact. energy: -1.842 local terms energy: -389.074658 where: bonds (distance) C4'-P energy: -79.476 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -85.262 flat angles P-C4'-P energy: -56.536 tors. eta vs tors. theta energy: -103.944 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1243.023174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.023174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.640010 (E_RNA) where: Base-Base interactions energy: -880.606 where: short stacking energy: -367.094 Base-Backbone interact. energy: -1.808 local terms energy: -362.225890 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -81.529 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -99.156 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1206.201298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.201298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.714978 (E_RNA) where: Base-Base interactions energy: -862.423 where: short stacking energy: -345.049 Base-Backbone interact. energy: -1.768 local terms energy: -343.523547 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -81.921 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -85.758 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1169.460388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.460388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.199654 (E_RNA) where: Base-Base interactions energy: -826.515 where: short stacking energy: -325.839 Base-Backbone interact. energy: -1.212 local terms energy: -344.473130 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -82.765 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 2.739 (S_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: 430 Temperature: 1.200000 Total energy: -1091.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.497150 (E_RNA) where: Base-Base interactions energy: -771.039 where: short stacking energy: -307.786 Base-Backbone interact. energy: 0.448 local terms energy: -322.906901 where: bonds (distance) C4'-P energy: -67.352 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -74.550 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -78.051 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1020.410348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.410348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.083546 (E_RNA) where: Base-Base interactions energy: -717.801 where: short stacking energy: -298.129 Base-Backbone interact. energy: 1.052 local terms energy: -307.334847 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -997.420644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.420644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.458536 (E_RNA) where: Base-Base interactions energy: -711.129 where: short stacking energy: -316.008 Base-Backbone interact. energy: -0.604 local terms energy: -287.725444 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -76.506 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -959.349163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.349163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.494168 (E_RNA) where: Base-Base interactions energy: -687.497 where: short stacking energy: -278.458 Base-Backbone interact. energy: -0.462 local terms energy: -277.535556 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -70.308 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1386.385497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.385497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.129239 (E_RNA) where: Base-Base interactions energy: -974.978 where: short stacking energy: -394.900 Base-Backbone interact. energy: -1.491 local terms energy: -410.660038 where: bonds (distance) C4'-P energy: -79.857 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -88.970 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -110.576 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1341.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.544026 (E_RNA) where: Base-Base interactions energy: -956.587 where: short stacking energy: -388.816 Base-Backbone interact. energy: -3.454 local terms energy: -383.502740 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -105.152 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1287.740170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.740170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.264605 (E_RNA) where: Base-Base interactions energy: -905.293 where: short stacking energy: -381.599 Base-Backbone interact. energy: -0.443 local terms energy: -383.528601 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -80.965 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -102.879 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1225.210726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.210726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.059419 (E_RNA) where: Base-Base interactions energy: -859.224 where: short stacking energy: -342.670 Base-Backbone interact. energy: -1.525 local terms energy: -366.310708 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -50.109 tors. eta vs tors. theta energy: -90.543 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1219.675960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.675960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.449319 (E_RNA) where: Base-Base interactions energy: -864.391 where: short stacking energy: -359.348 Base-Backbone interact. energy: -0.980 local terms energy: -356.078654 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -98.840 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1178.116936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.116936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.382004 (E_RNA) where: Base-Base interactions energy: -839.400 where: short stacking energy: -354.002 Base-Backbone interact. energy: 0.785 local terms energy: -340.766336 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -96.589 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1054.462899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.462899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.582809 (E_RNA) where: Base-Base interactions energy: -761.366 where: short stacking energy: -313.715 Base-Backbone interact. energy: -1.364 local terms energy: -294.852774 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -67.737 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1011.765749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.765749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.010992 (E_RNA) where: Base-Base interactions energy: -686.659 where: short stacking energy: -281.069 Base-Backbone interact. energy: -0.920 local terms energy: -326.432571 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -80.079 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -67.314 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -992.138719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.138719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.654458 (E_RNA) where: Base-Base interactions energy: -716.429 where: short stacking energy: -279.430 Base-Backbone interact. energy: -2.716 local terms energy: -275.509195 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -57.684 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -969.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.692723 (E_RNA) where: Base-Base interactions energy: -681.441 where: short stacking energy: -277.542 Base-Backbone interact. energy: -1.157 local terms energy: -289.094685 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1376.065857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.065857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.663370 (E_RNA) where: Base-Base interactions energy: -960.088 where: short stacking energy: -391.744 Base-Backbone interact. energy: -0.741 local terms energy: -416.834881 where: bonds (distance) C4'-P energy: -76.401 bonds (distance) P-C4' energy: -79.236 flat angles C4'-P-C4' energy: -90.470 flat angles P-C4'-P energy: -59.588 tors. eta vs tors. theta energy: -111.140 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1374.389163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.389163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.202661 (E_RNA) where: Base-Base interactions energy: -986.286 where: short stacking energy: -404.539 Base-Backbone interact. energy: -1.055 local terms energy: -388.861884 where: bonds (distance) C4'-P energy: -68.435 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -89.721 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -106.539 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1306.201660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.201660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.703432 (E_RNA) where: Base-Base interactions energy: -920.321 where: short stacking energy: -389.579 Base-Backbone interact. energy: -2.866 local terms energy: -384.516422 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -82.105 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -99.810 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1240.991744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.991744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.631105 (E_RNA) where: Base-Base interactions energy: -866.960 where: short stacking energy: -349.641 Base-Backbone interact. energy: -1.136 local terms energy: -373.535123 where: bonds (distance) C4'-P energy: -67.278 bonds (distance) P-C4' energy: -70.333 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -51.180 tors. eta vs tors. theta energy: -99.869 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1195.038698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.038698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.186719 (E_RNA) where: Base-Base interactions energy: -850.701 where: short stacking energy: -342.174 Base-Backbone interact. energy: -1.056 local terms energy: -344.430244 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -92.309 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1142.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.228698 (E_RNA) where: Base-Base interactions energy: -823.635 where: short stacking energy: -330.621 Base-Backbone interact. energy: -1.783 local terms energy: -318.811236 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -81.430 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1055.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.252378 (E_RNA) where: Base-Base interactions energy: -744.807 where: short stacking energy: -305.971 Base-Backbone interact. energy: -0.637 local terms energy: -310.808131 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -64.640 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -74.069 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1028.576696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.576696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.974459 (E_RNA) where: Base-Base interactions energy: -746.775 where: short stacking energy: -289.508 Base-Backbone interact. energy: 1.756 local terms energy: -285.954898 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -995.734801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.734801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.446637 (E_RNA) where: Base-Base interactions energy: -712.991 where: short stacking energy: -279.632 Base-Backbone interact. energy: 0.152 local terms energy: -284.607394 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -953.137358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.137358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.974717 (E_RNA) where: Base-Base interactions energy: -673.511 where: short stacking energy: -274.294 Base-Backbone interact. energy: -1.880 local terms energy: -278.583357 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -62.057 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1370.785383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.785383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.011278 (E_RNA) where: Base-Base interactions energy: -983.522 where: short stacking energy: -401.456 Base-Backbone interact. energy: -1.098 local terms energy: -388.390796 where: bonds (distance) C4'-P energy: -68.356 bonds (distance) P-C4' energy: -76.736 flat angles C4'-P-C4' energy: -79.100 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -107.782 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1378.594004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.594004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.536690 (E_RNA) where: Base-Base interactions energy: -975.259 where: short stacking energy: -391.827 Base-Backbone interact. energy: -2.810 local terms energy: -401.468282 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -82.102 flat angles C4'-P-C4' energy: -82.233 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -103.442 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1307.938216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.938216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.110238 (E_RNA) where: Base-Base interactions energy: -905.029 where: short stacking energy: -405.544 Base-Backbone interact. energy: -4.174 local terms energy: -400.906920 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -56.776 tors. eta vs tors. theta energy: -117.367 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1248.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.067244 (E_RNA) where: Base-Base interactions energy: -880.495 where: short stacking energy: -368.124 Base-Backbone interact. energy: 2.215 local terms energy: -371.787508 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -84.920 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -102.252 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1211.920626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.920626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.923273 (E_RNA) where: Base-Base interactions energy: -848.601 where: short stacking energy: -355.678 Base-Backbone interact. energy: 4.012 local terms energy: -370.334657 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -72.431 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -99.835 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1167.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.008827 (E_RNA) where: Base-Base interactions energy: -810.389 where: short stacking energy: -342.440 Base-Backbone interact. energy: -1.990 local terms energy: -355.630018 where: bonds (distance) C4'-P energy: -72.155 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -90.415 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1065.481805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.481805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.292609 (E_RNA) where: Base-Base interactions energy: -740.203 where: short stacking energy: -307.586 Base-Backbone interact. energy: 2.153 local terms energy: -328.242635 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -69.546 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -72.025 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1029.062049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.062049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.015198 (E_RNA) where: Base-Base interactions energy: -736.472 where: short stacking energy: -288.711 Base-Backbone interact. energy: -0.723 local terms energy: -293.820141 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -68.396 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -63.905 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -993.149730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.149730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.415211 (E_RNA) where: Base-Base interactions energy: -727.413 where: short stacking energy: -282.369 Base-Backbone interact. energy: -0.401 local terms energy: -266.601277 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -975.989115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.989115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.524107 (E_RNA) where: Base-Base interactions energy: -685.615 where: short stacking energy: -271.784 Base-Backbone interact. energy: -2.303 local terms energy: -291.606258 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -68.220 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1368.601358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.601358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.036455 (E_RNA) where: Base-Base interactions energy: -970.195 where: short stacking energy: -390.402 Base-Backbone interact. energy: 0.414 local terms energy: -400.254897 where: bonds (distance) C4'-P energy: -78.363 bonds (distance) P-C4' energy: -82.510 flat angles C4'-P-C4' energy: -86.034 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -109.903 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1361.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.553712 (E_RNA) where: Base-Base interactions energy: -969.610 where: short stacking energy: -399.777 Base-Backbone interact. energy: -4.197 local terms energy: -389.746450 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -106.861 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1311.542308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.542308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.134105 (E_RNA) where: Base-Base interactions energy: -925.910 where: short stacking energy: -385.501 Base-Backbone interact. energy: -1.287 local terms energy: -384.936739 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -105.391 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1250.138805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.138805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.664421 (E_RNA) where: Base-Base interactions energy: -873.371 where: short stacking energy: -354.808 Base-Backbone interact. energy: -0.645 local terms energy: -377.648507 where: bonds (distance) C4'-P energy: -66.295 bonds (distance) P-C4' energy: -77.083 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -60.522 tors. eta vs tors. theta energy: -90.872 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1221.918812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.918812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.851673 (E_RNA) where: Base-Base interactions energy: -842.539 where: short stacking energy: -351.960 Base-Backbone interact. energy: -1.895 local terms energy: -378.417825 where: bonds (distance) C4'-P energy: -70.217 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -99.924 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1123.411788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.411788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.810457 (E_RNA) where: Base-Base interactions energy: -776.139 where: short stacking energy: -318.739 Base-Backbone interact. energy: -1.410 local terms energy: -347.261404 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -79.314 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -93.531 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1053.908819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.908819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.717015 (E_RNA) where: Base-Base interactions energy: -747.448 where: short stacking energy: -321.133 Base-Backbone interact. energy: 2.581 local terms energy: -310.850064 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -69.271 flat angles C4'-P-C4' energy: -75.550 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1052.922392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.922392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.933655 (E_RNA) where: Base-Base interactions energy: -738.521 where: short stacking energy: -300.678 Base-Backbone interact. energy: 0.943 local terms energy: -316.356485 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -82.626 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1010.188877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.188877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.274321 (E_RNA) where: Base-Base interactions energy: -714.841 where: short stacking energy: -286.476 Base-Backbone interact. energy: -1.040 local terms energy: -297.393359 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -70.531 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1042.735377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.735377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.961316 (E_RNA) where: Base-Base interactions energy: -747.356 where: short stacking energy: -292.551 Base-Backbone interact. energy: -1.588 local terms energy: -297.016960 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. 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: -1353.612485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.612485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.505348 (E_RNA) where: Base-Base interactions energy: -939.560 where: short stacking energy: -394.298 Base-Backbone interact. energy: 1.293 local terms energy: -417.238448 where: bonds (distance) C4'-P energy: -78.888 bonds (distance) P-C4' energy: -81.054 flat angles C4'-P-C4' energy: -89.471 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -109.539 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1376.090656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.090656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.567597 (E_RNA) where: Base-Base interactions energy: -974.542 where: short stacking energy: -404.968 Base-Backbone interact. energy: 2.762 local terms energy: -405.787825 where: bonds (distance) C4'-P energy: -72.213 bonds (distance) P-C4' energy: -78.861 flat angles C4'-P-C4' energy: -88.664 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -110.935 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1323.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.789441 (E_RNA) where: Base-Base interactions energy: -939.810 where: short stacking energy: -368.674 Base-Backbone interact. energy: -1.116 local terms energy: -383.863309 where: bonds (distance) C4'-P energy: -65.327 bonds (distance) P-C4' energy: -72.143 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -105.299 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1224.642178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.642178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.167675 (E_RNA) where: Base-Base interactions energy: -874.253 where: short stacking energy: -359.513 Base-Backbone interact. energy: -1.452 local terms energy: -353.462390 where: bonds (distance) C4'-P energy: -67.985 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -56.108 tors. eta vs tors. theta energy: -92.546 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1189.713268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.713268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.939333 (E_RNA) where: Base-Base interactions energy: -833.977 where: short stacking energy: -342.748 Base-Backbone interact. energy: -0.822 local terms energy: -356.140790 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -78.548 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -91.501 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1114.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.618954 (E_RNA) where: Base-Base interactions energy: -767.952 where: short stacking energy: -326.540 Base-Backbone interact. energy: -1.414 local terms energy: -347.253183 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -79.555 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -89.162 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1070.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.979312 (E_RNA) where: Base-Base interactions energy: -755.262 where: short stacking energy: -316.980 Base-Backbone interact. energy: -1.740 local terms energy: -315.978008 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -79.964 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1034.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.443365 (E_RNA) where: Base-Base interactions energy: -716.641 where: short stacking energy: -289.277 Base-Backbone interact. energy: -0.303 local terms energy: -319.499280 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -71.691 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -981.085808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.085808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.651832 (E_RNA) where: Base-Base interactions energy: -682.480 where: short stacking energy: -277.641 Base-Backbone interact. energy: -2.224 local terms energy: -298.947683 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 2.566 (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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1041.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.379805 (E_RNA) where: Base-Base interactions energy: -729.298 where: short stacking energy: -279.817 Base-Backbone interact. energy: 0.586 local terms energy: -314.667725 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -64.267 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1365.929218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.929218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.441198 (E_RNA) where: Base-Base interactions energy: -966.631 where: short stacking energy: -407.710 Base-Backbone interact. energy: -2.967 local terms energy: -397.843392 where: bonds (distance) C4'-P energy: -69.790 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -87.026 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1349.734165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.734165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.424929 (E_RNA) where: Base-Base interactions energy: -957.756 where: short stacking energy: -388.752 Base-Backbone interact. energy: -1.612 local terms energy: -392.056705 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -82.973 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -106.657 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1318.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.676215 (E_RNA) where: Base-Base interactions energy: -923.472 where: short stacking energy: -377.668 Base-Backbone interact. energy: 5.056 local terms energy: -402.260422 where: bonds (distance) C4'-P energy: -79.955 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -83.495 flat angles P-C4'-P energy: -62.276 tors. eta vs tors. theta energy: -107.559 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1242.723558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.723558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.260191 (E_RNA) where: Base-Base interactions energy: -893.355 where: short stacking energy: -373.120 Base-Backbone interact. energy: 2.741 local terms energy: -353.645669 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -75.014 flat angles C4'-P-C4' energy: -72.742 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -96.961 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1193.683440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.683440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.613426 (E_RNA) where: Base-Base interactions energy: -836.826 where: short stacking energy: -342.234 Base-Backbone interact. energy: -1.882 local terms energy: -355.905939 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -85.183 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -86.055 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1107.242231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.242231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.165156 (E_RNA) where: Base-Base interactions energy: -774.230 where: short stacking energy: -347.012 Base-Backbone interact. energy: -0.874 local terms energy: -334.061075 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1077.544332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.544332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.899767 (E_RNA) where: Base-Base interactions energy: -776.745 where: short stacking energy: -328.689 Base-Backbone interact. energy: -0.623 local terms energy: -301.531829 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -74.163 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1071.402659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.402659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.357021 (E_RNA) where: Base-Base interactions energy: -743.633 where: short stacking energy: -304.517 Base-Backbone interact. energy: 1.682 local terms energy: -330.405468 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -86.299 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1037.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.329168 (E_RNA) where: Base-Base interactions energy: -724.321 where: short stacking energy: -291.562 Base-Backbone interact. energy: -0.182 local terms energy: -316.826389 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -75.330 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -962.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.305252 (E_RNA) where: Base-Base interactions energy: -685.267 where: short stacking energy: -266.723 Base-Backbone interact. energy: 5.418 local terms energy: -285.456114 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1354.135726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.135726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.694451 (E_RNA) where: Base-Base interactions energy: -952.082 where: short stacking energy: -394.887 Base-Backbone interact. energy: -3.246 local terms energy: -400.366228 where: bonds (distance) C4'-P energy: -78.692 bonds (distance) P-C4' energy: -80.581 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -97.179 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1357.431063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.431063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.446948 (E_RNA) where: Base-Base interactions energy: -962.507 where: short stacking energy: -384.242 Base-Backbone interact. energy: -2.555 local terms energy: -393.384626 where: bonds (distance) C4'-P energy: -78.685 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -83.603 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -101.310 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1314.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.918641 (E_RNA) where: Base-Base interactions energy: -932.206 where: short stacking energy: -383.659 Base-Backbone interact. energy: 0.368 local terms energy: -384.081064 where: bonds (distance) C4'-P energy: -68.641 bonds (distance) P-C4' energy: -75.089 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -107.638 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1250.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.058139 (E_RNA) where: Base-Base interactions energy: -874.630 where: short stacking energy: -348.834 Base-Backbone interact. energy: -2.172 local terms energy: -375.256902 where: bonds (distance) C4'-P energy: -68.416 bonds (distance) P-C4' energy: -72.900 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -99.298 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1191.224888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.224888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.719872 (E_RNA) where: Base-Base interactions energy: -833.904 where: short stacking energy: -354.587 Base-Backbone interact. energy: -0.784 local terms energy: -358.031749 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -77.004 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -84.667 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1109.748664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.748664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.126357 (E_RNA) where: Base-Base interactions energy: -770.126 where: short stacking energy: -319.905 Base-Backbone interact. energy: -2.409 local terms energy: -338.591798 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1046.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.443249 (E_RNA) where: Base-Base interactions energy: -755.496 where: short stacking energy: -297.283 Base-Backbone interact. energy: -2.111 local terms energy: -290.836322 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1053.116268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.116268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.353787 (E_RNA) where: Base-Base interactions energy: -737.236 where: short stacking energy: -289.270 Base-Backbone interact. energy: -1.939 local terms energy: -316.178921 where: bonds (distance) C4'-P energy: -60.445 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -991.659521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.659521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.586189 (E_RNA) where: Base-Base interactions energy: -706.768 where: short stacking energy: -285.837 Base-Backbone interact. energy: -2.264 local terms energy: -285.554459 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -66.843 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -956.634443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.634443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.332913 (E_RNA) where: Base-Base interactions energy: -684.097 where: short stacking energy: -267.697 Base-Backbone interact. energy: -1.618 local terms energy: -275.617457 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -76.510 flat angles C4'-P-C4' energy: -68.602 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1369.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.748661 (E_RNA) where: Base-Base interactions energy: -976.288 where: short stacking energy: -413.022 Base-Backbone interact. energy: 3.302 local terms energy: -397.762803 where: bonds (distance) C4'-P energy: -77.213 bonds (distance) P-C4' energy: -79.898 flat angles C4'-P-C4' energy: -85.222 flat angles P-C4'-P energy: -60.640 tors. eta vs tors. theta energy: -94.790 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1330.649157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.649157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.018834 (E_RNA) where: Base-Base interactions energy: -922.881 where: short stacking energy: -386.229 Base-Backbone interact. energy: -4.179 local terms energy: -404.958798 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -70.385 flat angles C4'-P-C4' energy: -83.933 flat angles P-C4'-P energy: -63.262 tors. eta vs tors. theta energy: -105.520 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1317.323928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.323928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.212534 (E_RNA) where: Base-Base interactions energy: -936.251 where: short stacking energy: -388.516 Base-Backbone interact. energy: -1.747 local terms energy: -381.215006 where: bonds (distance) C4'-P energy: -67.969 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -83.293 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -101.715 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1261.955867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.955867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.604877 (E_RNA) where: Base-Base interactions energy: -900.281 where: short stacking energy: -368.746 Base-Backbone interact. energy: -2.073 local terms energy: -362.251547 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -74.043 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -101.175 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1210.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.840538 (E_RNA) where: Base-Base interactions energy: -865.828 where: short stacking energy: -364.463 Base-Backbone interact. energy: -0.683 local terms energy: -346.330058 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -94.496 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1130.195251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.195251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.679845 (E_RNA) where: Base-Base interactions energy: -787.431 where: short stacking energy: -319.937 Base-Backbone interact. energy: -1.428 local terms energy: -342.820913 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -77.586 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: 438 Temperature: 1.200000 Total energy: -1107.093640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.093640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.822096 (E_RNA) where: Base-Base interactions energy: -775.494 where: short stacking energy: -314.433 Base-Backbone interact. energy: 0.206 local terms energy: -334.534160 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -66.164 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -79.794 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1072.993547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.993547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.390926 (E_RNA) where: Base-Base interactions energy: -747.763 where: short stacking energy: -292.679 Base-Backbone interact. energy: -2.068 local terms energy: -325.559927 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -73.897 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1025.433146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.433146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.206004 (E_RNA) where: Base-Base interactions energy: -718.300 where: short stacking energy: -314.711 Base-Backbone interact. energy: -1.020 local terms energy: -307.886470 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1004.198277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.198277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.510503 (E_RNA) where: Base-Base interactions energy: -700.886 where: short stacking energy: -290.313 Base-Backbone interact. energy: 0.134 local terms energy: -304.758679 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1387.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.289386 (E_RNA) where: Base-Base interactions energy: -991.049 where: short stacking energy: -412.843 Base-Backbone interact. energy: -1.734 local terms energy: -395.506388 where: bonds (distance) C4'-P energy: -71.494 bonds (distance) P-C4' energy: -74.164 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -105.412 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1330.858895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.858895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.596095 (E_RNA) where: Base-Base interactions energy: -933.581 where: short stacking energy: -380.273 Base-Backbone interact. energy: -1.135 local terms energy: -397.880242 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -84.788 flat angles C4'-P-C4' energy: -86.834 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -106.564 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1302.100033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.100033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.253070 (E_RNA) where: Base-Base interactions energy: -926.706 where: short stacking energy: -375.307 Base-Backbone interact. energy: -1.553 local terms energy: -374.994509 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -92.693 flat angles P-C4'-P energy: -51.815 tors. eta vs tors. theta energy: -98.784 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1259.359430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.359430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.365630 (E_RNA) where: Base-Base interactions energy: -885.662 where: short stacking energy: -364.661 Base-Backbone interact. energy: 1.480 local terms energy: -376.183786 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -102.157 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1195.004410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.004410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.870513 (E_RNA) where: Base-Base interactions energy: -840.955 where: short stacking energy: -339.470 Base-Backbone interact. energy: -0.588 local terms energy: -355.327072 where: bonds (distance) C4'-P energy: -63.704 bonds (distance) P-C4' energy: -82.922 flat angles C4'-P-C4' energy: -75.471 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -86.681 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1178.639313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.639313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.397104 (E_RNA) where: Base-Base interactions energy: -836.251 where: short stacking energy: -328.540 Base-Backbone interact. energy: -1.689 local terms energy: -342.457327 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -95.758 Dist. restrs. and SS energy: 1.758 (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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1076.398797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.398797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.962145 (E_RNA) where: Base-Base interactions energy: -757.145 where: short stacking energy: -323.024 Base-Backbone interact. energy: 2.977 local terms energy: -323.794210 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -73.259 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1056.848839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.848839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.872424 (E_RNA) where: Base-Base interactions energy: -744.662 where: short stacking energy: -301.230 Base-Backbone interact. energy: -1.086 local terms energy: -314.124308 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 3.024 (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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1014.571011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.571011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.233289 (E_RNA) where: Base-Base interactions energy: -717.152 where: short stacking energy: -295.391 Base-Backbone interact. energy: 1.247 local terms energy: -302.329216 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -918.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.079644 (E_RNA) where: Base-Base interactions energy: -647.806 where: short stacking energy: -266.104 Base-Backbone interact. energy: 3.092 local terms energy: -276.365610 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -52.664 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1377.598530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.598530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.532604 (E_RNA) where: Base-Base interactions energy: -975.463 where: short stacking energy: -402.013 Base-Backbone interact. energy: -2.686 local terms energy: -401.383372 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -109.338 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1364.789847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.789847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.705525 (E_RNA) where: Base-Base interactions energy: -964.584 where: short stacking energy: -397.713 Base-Backbone interact. energy: 0.157 local terms energy: -402.278540 where: bonds (distance) C4'-P energy: -72.830 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -116.951 Dist. restrs. and SS energy: 1.916 (S_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: 440 Temperature: 1.000000 Total energy: -1312.219250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.219250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.951668 (E_RNA) where: Base-Base interactions energy: -933.622 where: short stacking energy: -387.067 Base-Backbone interact. energy: -1.505 local terms energy: -378.824894 where: bonds (distance) C4'-P energy: -76.741 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -107.595 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1255.547086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.930639 (E_RNA) where: Base-Base interactions energy: -885.382 where: short stacking energy: -364.674 Base-Backbone interact. energy: 1.371 local terms energy: -372.919023 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -83.616 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -103.959 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: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1211.183933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.183933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.501057 (E_RNA) where: Base-Base interactions energy: -854.177 where: short stacking energy: -350.212 Base-Backbone interact. energy: -3.950 local terms energy: -354.374676 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -83.711 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -89.179 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1155.275732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.275732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.936393 (E_RNA) where: Base-Base interactions energy: -827.470 where: short stacking energy: -348.028 Base-Backbone interact. energy: 2.680 local terms energy: -332.146706 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -58.998 tors. eta vs tors. theta energy: -87.851 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1077.614127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.614127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.016223 (E_RNA) where: Base-Base interactions energy: -765.908 where: short stacking energy: -303.616 Base-Backbone interact. energy: 1.544 local terms energy: -315.652439 where: bonds (distance) C4'-P energy: -62.359 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -77.315 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -68.916 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1061.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.963650 (E_RNA) where: Base-Base interactions energy: -752.397 where: short stacking energy: -318.475 Base-Backbone interact. energy: -0.459 local terms energy: -311.107713 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -84.138 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1003.915329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.915329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.241794 (E_RNA) where: Base-Base interactions energy: -691.172 where: short stacking energy: -269.491 Base-Backbone interact. energy: -1.819 local terms energy: -313.251503 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -71.479 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 2.326 (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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -910.954911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.954911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.683104 (E_RNA) where: Base-Base interactions energy: -654.647 where: short stacking energy: -260.212 Base-Backbone interact. energy: 0.596 local terms energy: -259.631695 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -60.349 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1404.848524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.848524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.730538 (E_RNA) where: Base-Base interactions energy: -993.630 where: short stacking energy: -389.581 Base-Backbone interact. energy: -1.675 local terms energy: -410.425939 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -88.842 flat angles P-C4'-P energy: -57.969 tors. eta vs tors. theta energy: -104.329 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1365.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.375999 (E_RNA) where: Base-Base interactions energy: -961.105 where: short stacking energy: -390.889 Base-Backbone interact. energy: -0.992 local terms energy: -406.279211 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -90.319 flat angles P-C4'-P energy: -53.998 tors. eta vs tors. theta energy: -113.664 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1293.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.711400 (E_RNA) where: Base-Base interactions energy: -912.307 where: short stacking energy: -388.990 Base-Backbone interact. energy: -1.770 local terms energy: -380.633613 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1246.562542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.562542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.156640 (E_RNA) where: Base-Base interactions energy: -877.976 where: short stacking energy: -363.805 Base-Backbone interact. energy: -1.412 local terms energy: -368.769434 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -96.665 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1188.926662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.926662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.259689 (E_RNA) where: Base-Base interactions energy: -841.174 where: short stacking energy: -339.492 Base-Backbone interact. energy: 0.129 local terms energy: -349.214574 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -93.029 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1184.721868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.925413 (E_RNA) where: Base-Base interactions energy: -831.104 where: short stacking energy: -347.226 Base-Backbone interact. energy: -1.562 local terms energy: -354.258928 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -79.374 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -89.985 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1086.577285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.577285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.862645 (E_RNA) where: Base-Base interactions energy: -738.108 where: short stacking energy: -303.722 Base-Backbone interact. energy: -0.362 local terms energy: -350.392475 where: bonds (distance) C4'-P energy: -65.530 bonds (distance) P-C4' energy: -79.631 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -85.283 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1097.501222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.501222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.488881 (E_RNA) where: Base-Base interactions energy: -771.113 where: short stacking energy: -327.166 Base-Backbone interact. energy: 1.667 local terms energy: -331.042470 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -90.110 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. 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: -1039.980508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.980508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.231474 (E_RNA) where: Base-Base interactions energy: -741.935 where: short stacking energy: -301.109 Base-Backbone interact. energy: -1.273 local terms energy: -299.022854 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -73.973 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -941.571331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.571331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.975506 (E_RNA) where: Base-Base interactions energy: -660.939 where: short stacking energy: -272.509 Base-Backbone interact. energy: -0.521 local terms energy: -282.515650 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -78.446 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -55.502 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1397.906974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.906974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.254290 (E_RNA) where: Base-Base interactions energy: -999.615 where: short stacking energy: -394.207 Base-Backbone interact. energy: -3.688 local terms energy: -396.951515 where: bonds (distance) C4'-P energy: -79.089 bonds (distance) P-C4' energy: -73.980 flat angles C4'-P-C4' energy: -83.884 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -115.121 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1363.455519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.455519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.583795 (E_RNA) where: Base-Base interactions energy: -987.600 where: short stacking energy: -391.316 Base-Backbone interact. energy: 0.754 local terms energy: -377.738335 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -83.664 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -101.074 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1284.421087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.421087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.016175 (E_RNA) where: Base-Base interactions energy: -910.481 where: short stacking energy: -362.525 Base-Backbone interact. energy: -1.662 local terms energy: -373.873313 where: bonds (distance) C4'-P energy: -70.289 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -99.227 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: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1266.504348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.504348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.880400 (E_RNA) where: Base-Base interactions energy: -910.717 where: short stacking energy: -386.024 Base-Backbone interact. energy: 2.012 local terms energy: -360.176070 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -99.802 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1202.457292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.457292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.738071 (E_RNA) where: Base-Base interactions energy: -870.155 where: short stacking energy: -354.043 Base-Backbone interact. energy: -0.584 local terms energy: -335.998775 where: bonds (distance) C4'-P energy: -61.463 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -85.989 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: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1178.091100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.091100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.177718 (E_RNA) where: Base-Base interactions energy: -837.031 where: short stacking energy: -354.939 Base-Backbone interact. energy: -2.008 local terms energy: -341.138359 where: bonds (distance) C4'-P energy: -72.936 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -93.717 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1057.244241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.244241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.693191 (E_RNA) where: Base-Base interactions energy: -742.942 where: short stacking energy: -296.569 Base-Backbone interact. energy: -0.754 local terms energy: -314.997097 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -69.011 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1005.769933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.769933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.867472 (E_RNA) where: Base-Base interactions energy: -697.251 where: short stacking energy: -298.359 Base-Backbone interact. energy: -0.013 local terms energy: -311.603634 where: bonds (distance) C4'-P energy: -59.382 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 3.098 (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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -966.502130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.502130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.767841 (E_RNA) where: Base-Base interactions energy: -664.970 where: short stacking energy: -263.172 Base-Backbone interact. energy: -1.989 local terms energy: -306.808960 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -73.882 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 7.266 (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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -942.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.336775 (E_RNA) where: Base-Base interactions energy: -677.974 where: short stacking energy: -263.932 Base-Backbone interact. energy: -3.347 local terms energy: -265.016201 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 3.369 (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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1404.615155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.615155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.729680 (E_RNA) where: Base-Base interactions energy: -985.714 where: short stacking energy: -424.080 Base-Backbone interact. energy: -2.378 local terms energy: -417.637741 where: bonds (distance) C4'-P energy: -72.114 bonds (distance) P-C4' energy: -80.889 flat angles C4'-P-C4' energy: -90.266 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -119.367 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1370.221197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.221197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.238629 (E_RNA) where: Base-Base interactions energy: -978.648 where: short stacking energy: -393.288 Base-Backbone interact. energy: -0.393 local terms energy: -392.197392 where: bonds (distance) C4'-P energy: -71.369 bonds (distance) P-C4' energy: -76.685 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -101.899 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1295.699057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.699057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.998130 (E_RNA) where: Base-Base interactions energy: -919.463 where: short stacking energy: -373.716 Base-Backbone interact. energy: -0.562 local terms energy: -376.972668 where: bonds (distance) C4'-P energy: -68.814 bonds (distance) P-C4' energy: -73.112 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -103.599 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1230.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.096700 (E_RNA) where: Base-Base interactions energy: -886.055 where: short stacking energy: -353.973 Base-Backbone interact. energy: 1.159 local terms energy: -347.200557 where: bonds (distance) C4'-P energy: -69.334 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -72.015 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -95.784 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1206.454365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.454365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.848863 (E_RNA) where: Base-Base interactions energy: -866.373 where: short stacking energy: -357.290 Base-Backbone interact. energy: -1.101 local terms energy: -341.374091 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1181.182478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.182478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.963708 (E_RNA) where: Base-Base interactions energy: -843.261 where: short stacking energy: -345.810 Base-Backbone interact. energy: 0.220 local terms energy: -339.923259 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -69.731 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -49.835 tors. eta vs tors. theta energy: -90.741 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1089.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.622045 (E_RNA) where: Base-Base interactions energy: -755.959 where: short stacking energy: -312.689 Base-Backbone interact. energy: 0.369 local terms energy: -336.032400 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -66.671 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -84.068 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1005.118416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.118416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.244230 (E_RNA) where: Base-Base interactions energy: -692.689 where: short stacking energy: -289.358 Base-Backbone interact. energy: 0.195 local terms energy: -314.750272 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -70.245 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -86.000 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1024.376294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.376294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.332626 (E_RNA) where: Base-Base interactions energy: -729.547 where: short stacking energy: -296.781 Base-Backbone interact. energy: -0.962 local terms energy: -296.822835 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -74.169 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -965.893318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.893318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.061119 (E_RNA) where: Base-Base interactions energy: -671.271 where: short stacking energy: -258.462 Base-Backbone interact. energy: -1.829 local terms energy: -294.960601 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1388.269592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.269592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.347312 (E_RNA) where: Base-Base interactions energy: -978.028 where: short stacking energy: -402.385 Base-Backbone interact. energy: 2.387 local terms energy: -413.706393 where: bonds (distance) C4'-P energy: -77.835 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -64.824 tors. eta vs tors. theta energy: -111.478 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1371.352538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.352538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.794424 (E_RNA) where: Base-Base interactions energy: -982.278 where: short stacking energy: -402.404 Base-Backbone interact. energy: -2.385 local terms energy: -388.130651 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -105.314 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1283.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.305468 (E_RNA) where: Base-Base interactions energy: -910.229 where: short stacking energy: -383.821 Base-Backbone interact. energy: -0.156 local terms energy: -374.920564 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -84.667 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -108.051 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1252.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.323975 (E_RNA) where: Base-Base interactions energy: -880.296 where: short stacking energy: -363.067 Base-Backbone interact. energy: -1.862 local terms energy: -372.165383 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -80.694 flat angles P-C4'-P energy: -62.474 tors. eta vs tors. theta energy: -96.442 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1217.679706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.679706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.096331 (E_RNA) where: Base-Base interactions energy: -849.286 where: short stacking energy: -345.919 Base-Backbone interact. energy: -1.142 local terms energy: -369.668279 where: bonds (distance) C4'-P energy: -71.629 bonds (distance) P-C4' energy: -72.184 flat angles C4'-P-C4' energy: -77.886 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -95.240 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1160.933199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.933199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.428586 (E_RNA) where: Base-Base interactions energy: -831.758 where: short stacking energy: -325.232 Base-Backbone interact. energy: 2.895 local terms energy: -333.566067 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -80.332 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1059.540174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.540174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.005212 (E_RNA) where: Base-Base interactions energy: -759.021 where: short stacking energy: -304.481 Base-Backbone interact. energy: -1.603 local terms energy: -302.381247 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -73.502 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1059.419943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.419943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.415212 (E_RNA) where: Base-Base interactions energy: -747.291 where: short stacking energy: -284.245 Base-Backbone interact. energy: -1.120 local terms energy: -313.004119 where: bonds (distance) C4'-P energy: -70.549 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -61.424 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: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -999.100165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.100165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.438618 (E_RNA) where: Base-Base interactions energy: -689.539 where: short stacking energy: -279.452 Base-Backbone interact. energy: 3.414 local terms energy: -315.314321 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -68.826 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -937.239657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.239657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.291409 (E_RNA) where: Base-Base interactions energy: -658.623 where: short stacking energy: -277.898 Base-Backbone interact. energy: -3.027 local terms energy: -277.641599 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -62.737 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1400.652192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.652192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.155789 (E_RNA) where: Base-Base interactions energy: -995.491 where: short stacking energy: -410.800 Base-Backbone interact. energy: 1.653 local terms energy: -408.317952 where: bonds (distance) C4'-P energy: -72.479 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -113.800 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1368.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.156737 (E_RNA) where: Base-Base interactions energy: -990.651 where: short stacking energy: -411.506 Base-Backbone interact. energy: -2.350 local terms energy: -376.156162 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -104.508 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: 445 Temperature: 1.000000 Total energy: -1280.227796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.227796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.632619 (E_RNA) where: Base-Base interactions energy: -912.112 where: short stacking energy: -373.316 Base-Backbone interact. energy: 0.043 local terms energy: -369.563038 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -101.254 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1250.684295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.684295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.336322 (E_RNA) where: Base-Base interactions energy: -885.402 where: short stacking energy: -371.244 Base-Backbone interact. energy: -1.141 local terms energy: -366.793628 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -78.538 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -101.255 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1210.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.594153 (E_RNA) where: Base-Base interactions energy: -870.768 where: short stacking energy: -350.079 Base-Backbone interact. energy: -2.982 local terms energy: -337.844396 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -90.455 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1198.022389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.022389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.365915 (E_RNA) where: Base-Base interactions energy: -842.229 where: short stacking energy: -347.541 Base-Backbone interact. energy: 0.159 local terms energy: -358.295981 where: bonds (distance) C4'-P energy: -75.332 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -97.369 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1054.697743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.697743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.400906 (E_RNA) where: Base-Base interactions energy: -728.671 where: short stacking energy: -301.817 Base-Backbone interact. energy: -1.183 local terms energy: -327.546757 where: bonds (distance) C4'-P energy: -66.104 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -72.538 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1037.922245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.922245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.416627 (E_RNA) where: Base-Base interactions energy: -718.369 where: short stacking energy: -293.750 Base-Backbone interact. energy: 1.248 local terms energy: -322.296336 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -59.460 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -75.918 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1016.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.860530 (E_RNA) where: Base-Base interactions energy: -711.706 where: short stacking energy: -278.382 Base-Backbone interact. energy: 1.386 local terms energy: -307.539599 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -71.969 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -949.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.081620 (E_RNA) where: Base-Base interactions energy: -652.852 where: short stacking energy: -265.556 Base-Backbone interact. energy: -0.570 local terms energy: -297.659469 where: bonds (distance) C4'-P energy: -66.865 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -54.275 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1394.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.112359 (E_RNA) where: Base-Base interactions energy: -984.026 where: short stacking energy: -411.323 Base-Backbone interact. energy: 1.688 local terms energy: -413.774387 where: bonds (distance) C4'-P energy: -65.242 bonds (distance) P-C4' energy: -75.482 flat angles C4'-P-C4' energy: -90.769 flat angles P-C4'-P energy: -62.832 tors. eta vs tors. theta energy: -119.450 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1381.357765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.087919 (E_RNA) where: Base-Base interactions energy: -992.895 where: short stacking energy: -402.503 Base-Backbone interact. energy: -0.316 local terms energy: -388.877249 where: bonds (distance) C4'-P energy: -69.051 bonds (distance) P-C4' energy: -75.302 flat angles C4'-P-C4' energy: -88.192 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -106.129 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1241.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.511622 (E_RNA) where: Base-Base interactions energy: -863.217 where: short stacking energy: -361.290 Base-Backbone interact. energy: -0.081 local terms energy: -380.213687 where: bonds (distance) C4'-P energy: -66.663 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -84.882 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -97.150 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1241.305304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.075426 (E_RNA) where: Base-Base interactions energy: -879.452 where: short stacking energy: -371.008 Base-Backbone interact. energy: 0.039 local terms energy: -363.662160 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -67.862 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -99.147 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1217.783940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.783940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.618024 (E_RNA) where: Base-Base interactions energy: -866.549 where: short stacking energy: -349.911 Base-Backbone interact. energy: -1.521 local terms energy: -351.548151 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -97.333 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1162.284828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.284828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.733604 (E_RNA) where: Base-Base interactions energy: -808.350 where: short stacking energy: -344.748 Base-Backbone interact. energy: -2.155 local terms energy: -353.227757 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -94.691 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1084.242348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.242348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.774056 (E_RNA) where: Base-Base interactions energy: -744.910 where: short stacking energy: -303.538 Base-Backbone interact. energy: 1.767 local terms energy: -342.631215 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -80.078 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -78.776 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1032.236917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.236917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.889279 (E_RNA) where: Base-Base interactions energy: -721.055 where: short stacking energy: -290.539 Base-Backbone interact. energy: -1.567 local terms energy: -311.267026 where: bonds (distance) C4'-P energy: -68.664 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1013.043620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.043620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.984301 (E_RNA) where: Base-Base interactions energy: -701.042 where: short stacking energy: -291.211 Base-Backbone interact. energy: -0.332 local terms energy: -313.609592 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -959.106011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.106011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.889499 (E_RNA) where: Base-Base interactions energy: -666.041 where: short stacking energy: -266.711 Base-Backbone interact. energy: 0.801 local terms energy: -297.648675 where: bonds (distance) C4'-P energy: -59.933 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -68.944 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1411.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.302196 (E_RNA) where: Base-Base interactions energy: -1002.355 where: short stacking energy: -429.044 Base-Backbone interact. energy: -3.114 local terms energy: -406.833400 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -70.330 flat angles C4'-P-C4' energy: -80.238 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -121.864 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1366.199693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.199693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.693386 (E_RNA) where: Base-Base interactions energy: -980.413 where: short stacking energy: -407.870 Base-Backbone interact. energy: -1.334 local terms energy: -385.945676 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -107.698 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1248.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.772422 (E_RNA) where: Base-Base interactions energy: -877.183 where: short stacking energy: -370.483 Base-Backbone interact. energy: -0.441 local terms energy: -374.148588 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1245.151759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.151759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.711849 (E_RNA) where: Base-Base interactions energy: -872.257 where: short stacking energy: -371.123 Base-Backbone interact. energy: -1.739 local terms energy: -372.715230 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -68.659 flat angles C4'-P-C4' energy: -86.121 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -98.378 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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1208.823626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.823626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.638950 (E_RNA) where: Base-Base interactions energy: -863.716 where: short stacking energy: -338.286 Base-Backbone interact. energy: -2.353 local terms energy: -344.570427 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -89.674 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1223.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.838853 (E_RNA) where: Base-Base interactions energy: -855.121 where: short stacking energy: -359.508 Base-Backbone interact. energy: 2.202 local terms energy: -372.919763 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -77.366 flat angles C4'-P-C4' energy: -82.504 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1060.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.379666 (E_RNA) where: Base-Base interactions energy: -744.596 where: short stacking energy: -304.483 Base-Backbone interact. energy: -2.497 local terms energy: -315.286876 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -74.785 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1056.729391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.321160 (E_RNA) where: Base-Base interactions energy: -751.165 where: short stacking energy: -303.505 Base-Backbone interact. energy: -0.441 local terms energy: -307.715436 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -991.174597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.174597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.618495 (E_RNA) where: Base-Base interactions energy: -688.013 where: short stacking energy: -279.148 Base-Backbone interact. energy: 1.209 local terms energy: -307.814368 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -64.387 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -931.845410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.845410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.549065 (E_RNA) where: Base-Base interactions energy: -651.351 where: short stacking energy: -251.595 Base-Backbone interact. energy: -1.520 local terms energy: -284.678546 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1394.973285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.182118 (E_RNA) where: Base-Base interactions energy: -995.366 where: short stacking energy: -409.381 Base-Backbone interact. energy: -0.978 local terms energy: -399.838442 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -70.247 flat angles C4'-P-C4' energy: -86.556 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -121.490 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1354.770741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.770741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.764098 (E_RNA) where: Base-Base interactions energy: -967.018 where: short stacking energy: -391.876 Base-Backbone interact. energy: -2.929 local terms energy: -385.817215 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -108.305 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1228.113783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.113783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.093891 (E_RNA) where: Base-Base interactions energy: -861.876 where: short stacking energy: -368.261 Base-Backbone interact. energy: -0.978 local terms energy: -368.239525 where: bonds (distance) C4'-P energy: -67.391 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -84.351 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -90.890 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1238.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.798851 (E_RNA) where: Base-Base interactions energy: -872.506 where: short stacking energy: -348.090 Base-Backbone interact. energy: -1.937 local terms energy: -365.356059 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -102.368 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1169.385405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.385405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.203077 (E_RNA) where: Base-Base interactions energy: -811.591 where: short stacking energy: -326.339 Base-Backbone interact. energy: -0.843 local terms energy: -357.769678 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -72.872 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -89.416 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1170.117242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.117242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.494425 (E_RNA) where: Base-Base interactions energy: -818.962 where: short stacking energy: -330.897 Base-Backbone interact. energy: -3.251 local terms energy: -350.281166 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -90.543 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1085.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.131279 (E_RNA) where: Base-Base interactions energy: -768.369 where: short stacking energy: -328.470 Base-Backbone interact. energy: 1.518 local terms energy: -320.281082 where: bonds (distance) C4'-P energy: -78.358 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -76.029 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: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1058.234089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.234089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.123357 (E_RNA) where: Base-Base interactions energy: -742.452 where: short stacking energy: -305.718 Base-Backbone interact. energy: -0.784 local terms energy: -316.887072 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -69.006 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -89.098 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1000.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.925278 (E_RNA) where: Base-Base interactions energy: -721.512 where: short stacking energy: -291.373 Base-Backbone interact. energy: 4.361 local terms energy: -284.774267 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -55.344 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -994.613434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.613434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.573528 (E_RNA) where: Base-Base interactions energy: -691.746 where: short stacking energy: -286.755 Base-Backbone interact. energy: 2.471 local terms energy: -308.298856 where: bonds (distance) C4'-P energy: -67.280 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -64.553 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -72.686 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1390.650025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.650025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.853596 (E_RNA) where: Base-Base interactions energy: -981.119 where: short stacking energy: -407.295 Base-Backbone interact. energy: -3.507 local terms energy: -407.228211 where: bonds (distance) C4'-P energy: -81.181 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -80.609 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -120.383 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1371.885235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.885235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.475394 (E_RNA) where: Base-Base interactions energy: -982.381 where: short stacking energy: -399.726 Base-Backbone interact. energy: -0.556 local terms energy: -390.538302 where: bonds (distance) C4'-P energy: -76.724 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -80.027 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -104.072 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: 449 Temperature: 1.000000 Total energy: -1250.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.071693 (E_RNA) where: Base-Base interactions energy: -856.960 where: short stacking energy: -379.719 Base-Backbone interact. energy: -1.542 local terms energy: -394.569774 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -79.214 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -106.980 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1252.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.182655 (E_RNA) where: Base-Base interactions energy: -878.110 where: short stacking energy: -381.656 Base-Backbone interact. energy: 0.204 local terms energy: -376.276752 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -69.627 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1148.472990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.472990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.264237 (E_RNA) where: Base-Base interactions energy: -807.639 where: short stacking energy: -320.675 Base-Backbone interact. energy: 1.234 local terms energy: -343.859165 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -78.613 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: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1171.396094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.396094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.812159 (E_RNA) where: Base-Base interactions energy: -830.410 where: short stacking energy: -329.159 Base-Backbone interact. energy: -1.855 local terms energy: -340.546869 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -70.708 flat angles C4'-P-C4' energy: -76.488 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -84.476 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1100.479348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.479348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.574729 (E_RNA) where: Base-Base interactions energy: -773.421 where: short stacking energy: -338.843 Base-Backbone interact. energy: 1.033 local terms energy: -329.186265 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1027.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.779880 (E_RNA) where: Base-Base interactions energy: -729.203 where: short stacking energy: -292.254 Base-Backbone interact. energy: 0.763 local terms energy: -302.339270 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1021.856352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.856352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.537267 (E_RNA) where: Base-Base interactions energy: -722.272 where: short stacking energy: -296.836 Base-Backbone interact. energy: -1.495 local terms energy: -299.770391 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -66.688 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -962.867973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.867973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.448567 (E_RNA) where: Base-Base interactions energy: -698.155 where: short stacking energy: -275.481 Base-Backbone interact. energy: 1.916 local terms energy: -270.210242 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1389.562501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.562501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.159762 (E_RNA) where: Base-Base interactions energy: -991.962 where: short stacking energy: -399.581 Base-Backbone interact. energy: 2.329 local terms energy: -401.526823 where: bonds (distance) C4'-P energy: -78.211 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -88.818 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -109.318 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1369.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.337841 (E_RNA) where: Base-Base interactions energy: -966.226 where: short stacking energy: -420.521 Base-Backbone interact. energy: -1.019 local terms energy: -404.093186 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -86.408 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -117.008 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1259.160307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.049365 (E_RNA) where: Base-Base interactions energy: -865.559 where: short stacking energy: -371.754 Base-Backbone interact. energy: -1.050 local terms energy: -395.439806 where: bonds (distance) C4'-P energy: -76.355 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -112.060 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1266.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.194028 (E_RNA) where: Base-Base interactions energy: -917.661 where: short stacking energy: -375.027 Base-Backbone interact. energy: -0.227 local terms energy: -350.306646 where: bonds (distance) C4'-P energy: -61.777 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -53.220 tors. eta vs tors. theta energy: -99.025 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1176.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.113497 (E_RNA) where: Base-Base interactions energy: -821.430 where: short stacking energy: -341.256 Base-Backbone interact. energy: -0.768 local terms energy: -354.915621 where: bonds (distance) C4'-P energy: -62.511 bonds (distance) P-C4' energy: -71.482 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1162.373887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.373887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.828461 (E_RNA) where: Base-Base interactions energy: -816.770 where: short stacking energy: -328.320 Base-Backbone interact. energy: -0.106 local terms energy: -347.952335 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -65.056 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 2.455 (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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1064.190821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.190821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.718559 (E_RNA) where: Base-Base interactions energy: -746.703 where: short stacking energy: -314.469 Base-Backbone interact. energy: 0.350 local terms energy: -319.364766 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -80.938 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1028.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.412179 (E_RNA) where: Base-Base interactions energy: -718.814 where: short stacking energy: -312.239 Base-Backbone interact. energy: -0.807 local terms energy: -309.791732 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -66.601 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -82.797 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -998.037611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.037611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.956606 (E_RNA) where: Base-Base interactions energy: -702.704 where: short stacking energy: -287.660 Base-Backbone interact. energy: 1.488 local terms energy: -299.741156 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -46.491 tors. eta vs tors. theta energy: -60.250 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -943.260098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.260098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.831843 (E_RNA) where: Base-Base interactions energy: -669.442 where: short stacking energy: -270.528 Base-Backbone interact. energy: 6.887 local terms energy: -286.277087 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1404.091405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.091405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.537485 (E_RNA) where: Base-Base interactions energy: -996.378 where: short stacking energy: -406.206 Base-Backbone interact. energy: 0.849 local terms energy: -410.007898 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -72.340 flat angles C4'-P-C4' energy: -86.639 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -108.260 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1358.930985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.930985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.898368 (E_RNA) where: Base-Base interactions energy: -970.437 where: short stacking energy: -393.443 Base-Backbone interact. energy: -2.022 local terms energy: -389.439618 where: bonds (distance) C4'-P energy: -62.351 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -79.830 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -117.041 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: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1271.316561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.316561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.430002 (E_RNA) where: Base-Base interactions energy: -881.455 where: short stacking energy: -381.826 Base-Backbone interact. energy: -1.649 local terms energy: -390.326600 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -85.474 flat angles P-C4'-P energy: -58.968 tors. eta vs tors. theta energy: -98.978 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1265.589387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.589387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.863942 (E_RNA) where: Base-Base interactions energy: -895.109 where: short stacking energy: -362.433 Base-Backbone interact. energy: -0.237 local terms energy: -372.517696 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -98.294 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1142.842386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.842386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.475062 (E_RNA) where: Base-Base interactions energy: -807.377 where: short stacking energy: -331.870 Base-Backbone interact. energy: 0.458 local terms energy: -337.556027 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -71.834 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1201.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.687547 (E_RNA) where: Base-Base interactions energy: -861.747 where: short stacking energy: -344.772 Base-Backbone interact. energy: -0.742 local terms energy: -340.198032 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -90.775 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1077.167025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.167025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.277471 (E_RNA) where: Base-Base interactions energy: -756.941 where: short stacking energy: -316.171 Base-Backbone interact. energy: 0.198 local terms energy: -321.534926 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1032.452515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.452515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.747586 (E_RNA) where: Base-Base interactions energy: -723.319 where: short stacking energy: -287.766 Base-Backbone interact. energy: 3.038 local terms energy: -314.465851 where: bonds (distance) C4'-P energy: -62.726 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -73.181 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -996.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.857273 (E_RNA) where: Base-Base interactions energy: -681.168 where: short stacking energy: -287.151 Base-Backbone interact. energy: 1.289 local terms energy: -317.978296 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -76.558 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -996.398946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.398946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.265821 (E_RNA) where: Base-Base interactions energy: -683.037 where: short stacking energy: -291.125 Base-Backbone interact. energy: -1.526 local terms energy: -315.702821 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -74.530 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1396.602857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.602857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.668891 (E_RNA) where: Base-Base interactions energy: -992.079 where: short stacking energy: -427.106 Base-Backbone interact. energy: -0.915 local terms energy: -404.674810 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -73.771 flat angles C4'-P-C4' energy: -85.076 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -116.674 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1358.227164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.227164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.587761 (E_RNA) where: Base-Base interactions energy: -966.803 where: short stacking energy: -408.075 Base-Backbone interact. energy: -2.544 local terms energy: -390.240519 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -76.082 flat angles C4'-P-C4' energy: -78.957 flat angles P-C4'-P energy: -57.320 tors. eta vs tors. theta energy: -107.551 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1272.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.205444 (E_RNA) where: Base-Base interactions energy: -890.958 where: short stacking energy: -387.535 Base-Backbone interact. energy: 0.026 local terms energy: -384.274184 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -108.590 Dist. restrs. and SS energy: 2.791 (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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1254.755782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.755782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.216549 (E_RNA) where: Base-Base interactions energy: -895.702 where: short stacking energy: -358.109 Base-Backbone interact. energy: 1.746 local terms energy: -362.261407 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -79.472 flat angles C4'-P-C4' energy: -78.360 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -94.871 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1188.670051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.670051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.717915 (E_RNA) where: Base-Base interactions energy: -836.443 where: short stacking energy: -338.793 Base-Backbone interact. energy: -1.005 local terms energy: -352.270540 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -91.525 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1174.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.829709 (E_RNA) where: Base-Base interactions energy: -806.557 where: short stacking energy: -332.407 Base-Backbone interact. energy: -0.770 local terms energy: -368.502851 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -79.133 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -97.077 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1070.897530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.897530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.782229 (E_RNA) where: Base-Base interactions energy: -747.403 where: short stacking energy: -304.410 Base-Backbone interact. energy: -0.390 local terms energy: -327.988986 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -70.647 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1036.554676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.554676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.485004 (E_RNA) where: Base-Base interactions energy: -745.430 where: short stacking energy: -313.009 Base-Backbone interact. energy: -0.280 local terms energy: -293.775115 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 2.930 (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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -998.473641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.473641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.042951 (E_RNA) where: Base-Base interactions energy: -683.853 where: short stacking energy: -288.074 Base-Backbone interact. energy: -0.134 local terms energy: -317.055733 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -70.574 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 2.569 (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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -958.513440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.513440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.824967 (E_RNA) where: Base-Base interactions energy: -644.525 where: short stacking energy: -260.518 Base-Backbone interact. energy: -2.274 local terms energy: -314.025967 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1392.293301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.293301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.602512 (E_RNA) where: Base-Base interactions energy: -975.867 where: short stacking energy: -421.257 Base-Backbone interact. energy: -1.368 local terms energy: -416.367821 where: bonds (distance) C4'-P energy: -75.186 bonds (distance) P-C4' energy: -77.858 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -122.451 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1361.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.532829 (E_RNA) where: Base-Base interactions energy: -967.181 where: short stacking energy: -405.860 Base-Backbone interact. energy: -2.305 local terms energy: -393.046645 where: bonds (distance) C4'-P energy: -74.891 bonds (distance) P-C4' energy: -74.734 flat angles C4'-P-C4' energy: -87.709 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -110.837 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1244.403711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.403711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.691218 (E_RNA) where: Base-Base interactions energy: -867.511 where: short stacking energy: -366.511 Base-Backbone interact. energy: -2.572 local terms energy: -376.608618 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -99.887 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1259.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.411625 (E_RNA) where: Base-Base interactions energy: -896.379 where: short stacking energy: -359.228 Base-Backbone interact. energy: -2.361 local terms energy: -361.671397 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -82.626 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -101.250 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1225.340718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.340718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.175617 (E_RNA) where: Base-Base interactions energy: -858.846 where: short stacking energy: -359.891 Base-Backbone interact. energy: -1.864 local terms energy: -365.466206 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1153.395352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.395352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.470046 (E_RNA) where: Base-Base interactions energy: -815.676 where: short stacking energy: -344.100 Base-Backbone interact. energy: -1.387 local terms energy: -337.407497 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -63.083 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -92.713 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1068.010875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.010875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.716483 (E_RNA) where: Base-Base interactions energy: -732.628 where: short stacking energy: -306.757 Base-Backbone interact. energy: -0.983 local terms energy: -337.104962 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -72.168 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1025.004211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.004211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.399885 (E_RNA) where: Base-Base interactions energy: -716.219 where: short stacking energy: -297.701 Base-Backbone interact. energy: -0.556 local terms energy: -309.624090 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -80.096 flat angles C4'-P-C4' energy: -72.263 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -73.135 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1023.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.099088 (E_RNA) where: Base-Base interactions energy: -727.546 where: short stacking energy: -289.056 Base-Backbone interact. energy: 6.760 local terms energy: -304.312661 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -75.653 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -998.971228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.971228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.092574 (E_RNA) where: Base-Base interactions energy: -710.298 where: short stacking energy: -296.283 Base-Backbone interact. energy: 2.839 local terms energy: -293.633790 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1398.986359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.986359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.404162 (E_RNA) where: Base-Base interactions energy: -979.241 where: short stacking energy: -408.182 Base-Backbone interact. energy: -2.841 local terms energy: -419.321909 where: bonds (distance) C4'-P energy: -81.842 bonds (distance) P-C4' energy: -78.299 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -118.516 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1359.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.678622 (E_RNA) where: Base-Base interactions energy: -988.565 where: short stacking energy: -403.086 Base-Backbone interact. energy: -1.939 local terms energy: -370.174293 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -67.597 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -105.611 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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1302.784258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.784258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.636742 (E_RNA) where: Base-Base interactions energy: -920.658 where: short stacking energy: -389.081 Base-Backbone interact. energy: -0.513 local terms energy: -383.466107 where: bonds (distance) C4'-P energy: -72.775 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -81.736 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1228.646862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.646862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.269254 (E_RNA) where: Base-Base interactions energy: -871.546 where: short stacking energy: -367.129 Base-Backbone interact. energy: 0.365 local terms energy: -361.088171 where: bonds (distance) C4'-P energy: -72.134 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -97.221 Dist. restrs. and SS energy: 3.622 (S_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: 454 Temperature: 1.100000 Total energy: -1238.168171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.168171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.217683 (E_RNA) where: Base-Base interactions energy: -869.692 where: short stacking energy: -364.993 Base-Backbone interact. energy: -1.536 local terms energy: -368.989288 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -51.119 tors. eta vs tors. theta energy: -103.392 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: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1096.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.420839 (E_RNA) where: Base-Base interactions energy: -759.755 where: short stacking energy: -308.300 Base-Backbone interact. energy: 0.488 local terms energy: -339.153628 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -78.466 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -82.192 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1063.946533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.946533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.499977 (E_RNA) where: Base-Base interactions energy: -753.214 where: short stacking energy: -323.506 Base-Backbone interact. energy: -0.656 local terms energy: -311.630236 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -76.854 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1066.229872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.229872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.249739 (E_RNA) where: Base-Base interactions energy: -742.367 where: short stacking energy: -312.559 Base-Backbone interact. energy: 0.830 local terms energy: -325.712900 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -984.321396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.321396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.823612 (E_RNA) where: Base-Base interactions energy: -698.815 where: short stacking energy: -261.680 Base-Backbone interact. energy: -1.662 local terms energy: -285.345931 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -66.699 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -961.422408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.422408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.587379 (E_RNA) where: Base-Base interactions energy: -702.752 where: short stacking energy: -290.492 Base-Backbone interact. energy: -2.439 local terms energy: -258.396195 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -76.027 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1377.841906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.841906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.348212 (E_RNA) where: Base-Base interactions energy: -975.332 where: short stacking energy: -405.724 Base-Backbone interact. energy: -1.442 local terms energy: -402.573541 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -118.484 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1343.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.496785 (E_RNA) where: Base-Base interactions energy: -960.217 where: short stacking energy: -394.014 Base-Backbone interact. energy: 0.514 local terms energy: -384.793988 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -102.439 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1308.385810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.385810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.305181 (E_RNA) where: Base-Base interactions energy: -946.101 where: short stacking energy: -388.724 Base-Backbone interact. energy: 3.240 local terms energy: -366.444694 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -85.744 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -98.641 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1299.646569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.646569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.265142 (E_RNA) where: Base-Base interactions energy: -918.516 where: short stacking energy: -389.723 Base-Backbone interact. energy: 0.243 local terms energy: -382.992224 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -96.247 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1212.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.090197 (E_RNA) where: Base-Base interactions energy: -851.775 where: short stacking energy: -363.139 Base-Backbone interact. energy: -0.861 local terms energy: -362.454840 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -61.156 tors. eta vs tors. theta energy: -99.533 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1101.007567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.007567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.271822 (E_RNA) where: Base-Base interactions energy: -780.591 where: short stacking energy: -335.146 Base-Backbone interact. energy: -0.681 local terms energy: -321.999509 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -86.412 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1106.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.973629 (E_RNA) where: Base-Base interactions energy: -792.524 where: short stacking energy: -329.524 Base-Backbone interact. energy: 2.856 local terms energy: -318.305528 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1058.675040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.325994 (E_RNA) where: Base-Base interactions energy: -758.397 where: short stacking energy: -301.131 Base-Backbone interact. energy: -0.319 local terms energy: -302.610168 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -70.586 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -73.541 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1012.562028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.562028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.677647 (E_RNA) where: Base-Base interactions energy: -732.580 where: short stacking energy: -294.612 Base-Backbone interact. energy: -1.137 local terms energy: -280.961487 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -957.282572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.282572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.638695 (E_RNA) where: Base-Base interactions energy: -663.714 where: short stacking energy: -269.216 Base-Backbone interact. energy: 0.852 local terms energy: -296.776285 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -60.217 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1382.055498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.055498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.784198 (E_RNA) where: Base-Base interactions energy: -987.551 where: short stacking energy: -406.476 Base-Backbone interact. energy: -0.138 local terms energy: -396.094381 where: bonds (distance) C4'-P energy: -73.891 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -82.723 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -104.854 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1358.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.104157 (E_RNA) where: Base-Base interactions energy: -957.753 where: short stacking energy: -409.189 Base-Backbone interact. energy: -4.079 local terms energy: -397.271570 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -55.796 tors. eta vs tors. theta energy: -110.023 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1310.888153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.965915 (E_RNA) where: Base-Base interactions energy: -920.516 where: short stacking energy: -385.973 Base-Backbone interact. energy: -1.570 local terms energy: -390.880263 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -106.896 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1237.523323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.523323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.913043 (E_RNA) where: Base-Base interactions energy: -877.161 where: short stacking energy: -358.391 Base-Backbone interact. energy: -0.948 local terms energy: -360.804748 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -53.828 tors. eta vs tors. theta energy: -101.552 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1206.864556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.864556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.153720 (E_RNA) where: Base-Base interactions energy: -831.316 where: short stacking energy: -353.761 Base-Backbone interact. energy: 0.834 local terms energy: -380.671496 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -83.145 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -95.786 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1131.632094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.632094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.768932 (E_RNA) where: Base-Base interactions energy: -791.149 where: short stacking energy: -338.094 Base-Backbone interact. energy: -2.334 local terms energy: -339.285866 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -95.493 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1086.173548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.173548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.268374 (E_RNA) where: Base-Base interactions energy: -764.075 where: short stacking energy: -306.006 Base-Backbone interact. energy: 1.891 local terms energy: -326.083890 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -72.967 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1104.818853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.818853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.077212 (E_RNA) where: Base-Base interactions energy: -782.097 where: short stacking energy: -330.524 Base-Backbone interact. energy: 0.829 local terms energy: -325.809867 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -84.684 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1009.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.193189 (E_RNA) where: Base-Base interactions energy: -698.489 where: short stacking energy: -278.552 Base-Backbone interact. energy: 1.027 local terms energy: -313.731279 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -971.505146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.962125 (E_RNA) where: Base-Base interactions energy: -683.984 where: short stacking energy: -275.521 Base-Backbone interact. energy: -0.474 local terms energy: -290.504578 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1381.727018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.727018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.368450 (E_RNA) where: Base-Base interactions energy: -987.849 where: short stacking energy: -397.371 Base-Backbone interact. energy: -2.450 local terms energy: -393.068723 where: bonds (distance) C4'-P energy: -71.231 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -58.452 tors. eta vs tors. theta energy: -104.450 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1332.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.241133 (E_RNA) where: Base-Base interactions energy: -956.638 where: short stacking energy: -397.697 Base-Backbone interact. energy: -0.572 local terms energy: -377.031180 where: bonds (distance) C4'-P energy: -76.963 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -81.190 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -105.902 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: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1338.531464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.531464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.884714 (E_RNA) where: Base-Base interactions energy: -936.657 where: short stacking energy: -394.975 Base-Backbone interact. energy: -1.020 local terms energy: -403.207051 where: bonds (distance) C4'-P energy: -76.811 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1252.868005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.868005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.110821 (E_RNA) where: Base-Base interactions energy: -875.059 where: short stacking energy: -350.007 Base-Backbone interact. energy: -3.200 local terms energy: -375.851665 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -81.132 flat angles C4'-P-C4' energy: -87.556 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -95.866 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1195.261278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.261278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.300687 (E_RNA) where: Base-Base interactions energy: -849.190 where: short stacking energy: -353.231 Base-Backbone interact. energy: -1.305 local terms energy: -347.806388 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -81.942 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -105.140 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1111.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.757288 (E_RNA) where: Base-Base interactions energy: -782.256 where: short stacking energy: -322.802 Base-Backbone interact. energy: -3.519 local terms energy: -327.981925 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -81.544 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1096.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.831064 (E_RNA) where: Base-Base interactions energy: -756.124 where: short stacking energy: -308.069 Base-Backbone interact. energy: 0.647 local terms energy: -343.354476 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 2.644 (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: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1074.442323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.442323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.187008 (E_RNA) where: Base-Base interactions energy: -759.710 where: short stacking energy: -306.703 Base-Backbone interact. energy: -2.650 local terms energy: -315.827409 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -69.941 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1008.607833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.607833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.972701 (E_RNA) where: Base-Base interactions energy: -714.003 where: short stacking energy: -294.807 Base-Backbone interact. energy: -0.552 local terms energy: -296.417541 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -976.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.150867 (E_RNA) where: Base-Base interactions energy: -687.025 where: short stacking energy: -272.307 Base-Backbone interact. energy: -1.898 local terms energy: -289.228264 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -60.095 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -70.169 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1398.801265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.801265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.157779 (E_RNA) where: Base-Base interactions energy: -983.833 where: short stacking energy: -402.711 Base-Backbone interact. energy: -3.727 local terms energy: -412.597730 where: bonds (distance) C4'-P energy: -84.830 bonds (distance) P-C4' energy: -76.590 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -60.027 tors. eta vs tors. theta energy: -109.405 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1319.715496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.715496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.498624 (E_RNA) where: Base-Base interactions energy: -946.407 where: short stacking energy: -397.916 Base-Backbone interact. energy: 2.154 local terms energy: -377.245701 where: bonds (distance) C4'-P energy: -73.048 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -101.402 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1302.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.242624 (E_RNA) where: Base-Base interactions energy: -918.030 where: short stacking energy: -385.482 Base-Backbone interact. energy: -3.169 local terms energy: -383.043215 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -73.555 flat angles P-C4'-P energy: -60.066 tors. eta vs tors. theta energy: -110.092 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1295.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.093121 (E_RNA) where: Base-Base interactions energy: -919.327 where: short stacking energy: -386.060 Base-Backbone interact. energy: -0.642 local terms energy: -377.124003 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -68.284 flat angles C4'-P-C4' energy: -78.719 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -106.540 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1221.541366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.541366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.149205 (E_RNA) where: Base-Base interactions energy: -860.089 where: short stacking energy: -344.700 Base-Backbone interact. energy: 0.153 local terms energy: -364.212724 where: bonds (distance) C4'-P energy: -70.002 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -75.075 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -107.567 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1133.481909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.481909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.657022 (E_RNA) where: Base-Base interactions energy: -780.765 where: short stacking energy: -319.023 Base-Backbone interact. energy: 1.258 local terms energy: -356.150331 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -95.934 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1058.752867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.378829 (E_RNA) where: Base-Base interactions energy: -744.644 where: short stacking energy: -303.516 Base-Backbone interact. energy: -2.206 local terms energy: -313.528560 where: bonds (distance) C4'-P energy: -63.243 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -69.778 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1061.984043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.984043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.848881 (E_RNA) where: Base-Base interactions energy: -754.130 where: short stacking energy: -313.071 Base-Backbone interact. energy: 3.407 local terms energy: -314.126061 where: bonds (distance) C4'-P energy: -71.840 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -985.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.663296 (E_RNA) where: Base-Base interactions energy: -685.481 where: short stacking energy: -266.490 Base-Backbone interact. energy: -1.093 local terms energy: -301.089133 where: bonds (distance) C4'-P energy: -72.153 bonds (distance) P-C4' energy: -64.592 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -49.254 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -954.765147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.765147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.415784 (E_RNA) where: Base-Base interactions energy: -693.256 where: short stacking energy: -282.887 Base-Backbone interact. energy: 0.393 local terms energy: -263.552131 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -68.990 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1379.022096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.022096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.437383 (E_RNA) where: Base-Base interactions energy: -985.471 where: short stacking energy: -415.024 Base-Backbone interact. energy: -1.220 local terms energy: -393.745984 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -89.844 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -102.807 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1339.751230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.751230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.376126 (E_RNA) where: Base-Base interactions energy: -950.907 where: short stacking energy: -391.598 Base-Backbone interact. energy: -2.654 local terms energy: -388.814987 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -84.567 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -106.226 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1287.166922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.043691 (E_RNA) where: Base-Base interactions energy: -901.074 where: short stacking energy: -371.148 Base-Backbone interact. energy: -2.962 local terms energy: -385.008612 where: bonds (distance) C4'-P energy: -81.928 bonds (distance) P-C4' energy: -68.633 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -51.303 tors. eta vs tors. theta energy: -102.562 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1276.891253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.891253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.436400 (E_RNA) where: Base-Base interactions energy: -904.616 where: short stacking energy: -375.611 Base-Backbone interact. energy: -1.533 local terms energy: -372.287376 where: bonds (distance) C4'-P energy: -62.781 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -73.809 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -101.972 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1217.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.141487 (E_RNA) where: Base-Base interactions energy: -856.841 where: short stacking energy: -354.212 Base-Backbone interact. energy: -0.190 local terms energy: -363.110596 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -72.116 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -101.195 Dist. restrs. and SS energy: 2.803 (S_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: 459 Temperature: 1.150000 Total energy: -1134.456363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.456363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.589410 (E_RNA) where: Base-Base interactions energy: -806.667 where: short stacking energy: -336.581 Base-Backbone interact. energy: 3.820 local terms energy: -333.742127 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -80.367 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1120.094330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.094330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.601839 (E_RNA) where: Base-Base interactions energy: -773.653 where: short stacking energy: -332.217 Base-Backbone interact. energy: -1.543 local terms energy: -346.406331 where: bonds (distance) C4'-P energy: -67.670 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -73.091 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -88.435 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1088.477172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.477172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.816989 (E_RNA) where: Base-Base interactions energy: -791.830 where: short stacking energy: -319.627 Base-Backbone interact. energy: -1.555 local terms energy: -298.432588 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -951.974545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.974545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.049673 (E_RNA) where: Base-Base interactions energy: -683.835 where: short stacking energy: -253.292 Base-Backbone interact. energy: 0.495 local terms energy: -270.709470 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -53.458 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -934.836806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.836806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.185752 (E_RNA) where: Base-Base interactions energy: -654.486 where: short stacking energy: -267.986 Base-Backbone interact. energy: -1.593 local terms energy: -284.106889 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -68.292 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1348.701047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.701047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.346891 (E_RNA) where: Base-Base interactions energy: -950.495 where: short stacking energy: -394.995 Base-Backbone interact. energy: -0.656 local terms energy: -399.196749 where: bonds (distance) C4'-P energy: -81.369 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -86.023 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -108.853 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1345.287614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.287614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.772574 (E_RNA) where: Base-Base interactions energy: -952.307 where: short stacking energy: -391.775 Base-Backbone interact. energy: -2.225 local terms energy: -393.240625 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -103.675 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: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1289.281980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.281980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.442579 (E_RNA) where: Base-Base interactions energy: -931.984 where: short stacking energy: -380.470 Base-Backbone interact. energy: -3.333 local terms energy: -355.125370 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1266.383047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.383047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.628668 (E_RNA) where: Base-Base interactions energy: -898.770 where: short stacking energy: -368.608 Base-Backbone interact. energy: -1.087 local terms energy: -367.771688 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -74.205 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -97.669 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1226.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.136624 (E_RNA) where: Base-Base interactions energy: -861.527 where: short stacking energy: -351.714 Base-Backbone interact. energy: -0.235 local terms energy: -367.374472 where: bonds (distance) C4'-P energy: -76.236 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -106.746 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1147.906701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.906701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.128138 (E_RNA) where: Base-Base interactions energy: -800.012 where: short stacking energy: -350.125 Base-Backbone interact. energy: -0.774 local terms energy: -348.342762 where: bonds (distance) C4'-P energy: -63.756 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -80.483 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1115.128464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.128464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.390629 (E_RNA) where: Base-Base interactions energy: -771.080 where: short stacking energy: -315.041 Base-Backbone interact. energy: 3.329 local terms energy: -349.639650 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -66.795 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1068.187509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.187509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.685005 (E_RNA) where: Base-Base interactions energy: -754.063 where: short stacking energy: -315.530 Base-Backbone interact. energy: 0.776 local terms energy: -317.397989 where: bonds (distance) C4'-P energy: -66.787 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -66.627 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1011.378421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.378421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.988465 (E_RNA) where: Base-Base interactions energy: -706.199 where: short stacking energy: -296.187 Base-Backbone interact. energy: 1.568 local terms energy: -308.356896 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -78.578 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -932.973136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.973136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.032275 (E_RNA) where: Base-Base interactions energy: -659.829 where: short stacking energy: -271.920 Base-Backbone interact. energy: -0.646 local terms energy: -274.557821 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -51.974 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1346.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.826867 (E_RNA) where: Base-Base interactions energy: -953.392 where: short stacking energy: -390.691 Base-Backbone interact. energy: -3.334 local terms energy: -391.101213 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -74.369 flat angles C4'-P-C4' energy: -80.574 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -111.096 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1335.105475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.105475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.274586 (E_RNA) where: Base-Base interactions energy: -941.574 where: short stacking energy: -378.832 Base-Backbone interact. energy: -2.170 local terms energy: -392.529886 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -82.688 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -59.403 tors. eta vs tors. theta energy: -105.141 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1320.924954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.924954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.438880 (E_RNA) where: Base-Base interactions energy: -953.236 where: short stacking energy: -394.043 Base-Backbone interact. energy: -0.841 local terms energy: -368.362101 where: bonds (distance) C4'-P energy: -64.976 bonds (distance) P-C4' energy: -74.100 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -98.074 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1303.082381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.082381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.588334 (E_RNA) where: Base-Base interactions energy: -923.259 where: short stacking energy: -380.091 Base-Backbone interact. energy: -2.559 local terms energy: -378.770532 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -89.163 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -106.588 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1203.016230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.016230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.855088 (E_RNA) where: Base-Base interactions energy: -855.186 where: short stacking energy: -373.361 Base-Backbone interact. energy: -0.846 local terms energy: -351.823951 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -97.350 Dist. restrs. and SS energy: 4.839 (S_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: 461 Temperature: 1.150000 Total energy: -1132.038894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.038894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.305700 (E_RNA) where: Base-Base interactions energy: -791.630 where: short stacking energy: -335.688 Base-Backbone interact. energy: 1.891 local terms energy: -343.566793 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -80.935 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1083.305175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.305175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.629342 (E_RNA) where: Base-Base interactions energy: -760.117 where: short stacking energy: -320.724 Base-Backbone interact. energy: 1.169 local terms energy: -325.680950 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -82.690 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1026.345277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.345277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.822228 (E_RNA) where: Base-Base interactions energy: -729.241 where: short stacking energy: -279.611 Base-Backbone interact. energy: -1.455 local terms energy: -300.126271 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -973.551673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.551673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.700847 (E_RNA) where: Base-Base interactions energy: -692.193 where: short stacking energy: -269.714 Base-Backbone interact. energy: -0.821 local terms energy: -282.687408 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -68.611 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -924.674629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.674629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.658589 (E_RNA) where: Base-Base interactions energy: -654.318 where: short stacking energy: -283.551 Base-Backbone interact. energy: 2.616 local terms energy: -275.957319 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -67.489 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1358.949680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.949680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.508857 (E_RNA) where: Base-Base interactions energy: -962.068 where: short stacking energy: -410.231 Base-Backbone interact. energy: -0.427 local terms energy: -398.013362 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -81.096 flat angles P-C4'-P energy: -56.375 tors. eta vs tors. theta energy: -115.954 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1324.353727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.353727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.220248 (E_RNA) where: Base-Base interactions energy: -957.725 where: short stacking energy: -385.043 Base-Backbone interact. energy: -0.363 local terms energy: -368.132405 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -51.967 tors. eta vs tors. theta energy: -99.689 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1320.452137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.452137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.640923 (E_RNA) where: Base-Base interactions energy: -940.554 where: short stacking energy: -382.518 Base-Backbone interact. energy: -0.693 local terms energy: -380.394661 where: bonds (distance) C4'-P energy: -61.312 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -87.214 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -103.783 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1294.825397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.825397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.314285 (E_RNA) where: Base-Base interactions energy: -919.474 where: short stacking energy: -365.154 Base-Backbone interact. energy: 1.254 local terms energy: -379.094918 where: bonds (distance) C4'-P energy: -64.914 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -55.231 tors. eta vs tors. theta energy: -105.986 Dist. restrs. and SS energy: 2.489 (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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1225.773866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.703141 (E_RNA) where: Base-Base interactions energy: -888.881 where: short stacking energy: -390.055 Base-Backbone interact. energy: -3.239 local terms energy: -336.583185 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -74.791 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -108.202 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1138.401552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.401552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.912607 (E_RNA) where: Base-Base interactions energy: -802.244 where: short stacking energy: -340.088 Base-Backbone interact. energy: -0.804 local terms energy: -336.864580 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -69.564 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1083.983859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.983859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.695279 (E_RNA) where: Base-Base interactions energy: -762.000 where: short stacking energy: -306.281 Base-Backbone interact. energy: -1.022 local terms energy: -323.672947 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -83.919 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -75.034 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1067.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.487180 (E_RNA) where: Base-Base interactions energy: -752.618 where: short stacking energy: -324.320 Base-Backbone interact. energy: 2.801 local terms energy: -319.670220 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -73.759 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -79.443 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1003.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.646051 (E_RNA) where: Base-Base interactions energy: -716.346 where: short stacking energy: -289.572 Base-Backbone interact. energy: -2.140 local terms energy: -287.160328 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -68.993 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -943.283451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.283451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.795382 (E_RNA) where: Base-Base interactions energy: -642.892 where: short stacking energy: -247.367 Base-Backbone interact. energy: 4.166 local terms energy: -306.069403 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1369.179008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.179008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.552739 (E_RNA) where: Base-Base interactions energy: -955.036 where: short stacking energy: -405.042 Base-Backbone interact. energy: -3.258 local terms energy: -412.258170 where: bonds (distance) C4'-P energy: -74.081 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -62.166 tors. eta vs tors. theta energy: -115.334 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1372.514230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.514230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.545544 (E_RNA) where: Base-Base interactions energy: -987.909 where: short stacking energy: -408.103 Base-Backbone interact. energy: -1.398 local terms energy: -384.238366 where: bonds (distance) C4'-P energy: -69.401 bonds (distance) P-C4' energy: -78.562 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -105.401 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1311.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.048820 (E_RNA) where: Base-Base interactions energy: -933.674 where: short stacking energy: -379.350 Base-Backbone interact. energy: -0.116 local terms energy: -380.258189 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -66.144 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -106.574 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1301.326338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.326338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.924670 (E_RNA) where: Base-Base interactions energy: -937.293 where: short stacking energy: -393.686 Base-Backbone interact. energy: -1.691 local terms energy: -363.940371 where: bonds (distance) C4'-P energy: -62.340 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -110.256 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1159.387631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.387631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.639641 (E_RNA) where: Base-Base interactions energy: -817.785 where: short stacking energy: -347.406 Base-Backbone interact. energy: -0.935 local terms energy: -343.919864 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -95.786 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1107.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.524789 (E_RNA) where: Base-Base interactions energy: -773.412 where: short stacking energy: -310.316 Base-Backbone interact. energy: -1.291 local terms energy: -333.822261 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -75.597 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -77.048 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1091.216681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.216681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.576507 (E_RNA) where: Base-Base interactions energy: -775.390 where: short stacking energy: -321.348 Base-Backbone interact. energy: -0.303 local terms energy: -317.883942 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -82.015 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1063.057403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.057403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.045797 (E_RNA) where: Base-Base interactions energy: -762.245 where: short stacking energy: -310.379 Base-Backbone interact. energy: -0.343 local terms energy: -303.457851 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -77.659 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. 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: -1037.654816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.932231 (E_RNA) where: Base-Base interactions energy: -741.312 where: short stacking energy: -300.552 Base-Backbone interact. energy: -0.866 local terms energy: -296.754806 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -70.684 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: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -911.860431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.860431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.196666 (E_RNA) where: Base-Base interactions energy: -653.465 where: short stacking energy: -265.539 Base-Backbone interact. energy: 0.638 local terms energy: -263.369315 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1410.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.017314 (E_RNA) where: Base-Base interactions energy: -988.356 where: short stacking energy: -416.362 Base-Backbone interact. energy: -0.444 local terms energy: -422.217135 where: bonds (distance) C4'-P energy: -78.698 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -92.431 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -114.023 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1339.267770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.267770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.482534 (E_RNA) where: Base-Base interactions energy: -948.804 where: short stacking energy: -386.927 Base-Backbone interact. energy: -2.201 local terms energy: -389.478152 where: bonds (distance) C4'-P energy: -74.239 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -48.251 tors. eta vs tors. theta energy: -113.349 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1336.572628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.572628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.991143 (E_RNA) where: Base-Base interactions energy: -941.382 where: short stacking energy: -399.763 Base-Backbone interact. energy: 0.515 local terms energy: -397.123384 where: bonds (distance) C4'-P energy: -61.590 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -83.744 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -115.094 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1292.863729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.863729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.921012 (E_RNA) where: Base-Base interactions energy: -916.776 where: short stacking energy: -372.713 Base-Backbone interact. energy: -1.005 local terms energy: -376.139999 where: bonds (distance) C4'-P energy: -83.281 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -98.851 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1193.331187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.849242 (E_RNA) where: Base-Base interactions energy: -825.989 where: short stacking energy: -338.875 Base-Backbone interact. energy: 1.275 local terms energy: -372.135111 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -72.382 flat angles C4'-P-C4' energy: -75.380 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -87.854 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1111.306042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.306042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.027110 (E_RNA) where: Base-Base interactions energy: -774.068 where: short stacking energy: -322.146 Base-Backbone interact. energy: -1.072 local terms energy: -338.886877 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1066.199720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.199720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.957636 (E_RNA) where: Base-Base interactions energy: -757.067 where: short stacking energy: -312.170 Base-Backbone interact. energy: 3.560 local terms energy: -314.450416 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1093.583292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.583292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.260682 (E_RNA) where: Base-Base interactions energy: -776.614 where: short stacking energy: -303.473 Base-Backbone interact. energy: 0.605 local terms energy: -320.251773 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1007.875977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.875977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.731946 (E_RNA) where: Base-Base interactions energy: -720.789 where: short stacking energy: -279.236 Base-Backbone interact. energy: 0.105 local terms energy: -288.047558 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -959.657087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.657087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.074729 (E_RNA) where: Base-Base interactions energy: -680.744 where: short stacking energy: -263.355 Base-Backbone interact. energy: -1.675 local terms energy: -278.654931 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -57.908 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1369.169030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.169030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.107173 (E_RNA) where: Base-Base interactions energy: -968.308 where: short stacking energy: -405.361 Base-Backbone interact. energy: -0.364 local terms energy: -401.435326 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -76.563 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -58.640 tors. eta vs tors. theta energy: -106.707 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1355.747970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.747970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.689225 (E_RNA) where: Base-Base interactions energy: -970.292 where: short stacking energy: -408.954 Base-Backbone interact. energy: -1.333 local terms energy: -386.063517 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -76.523 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -118.118 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1293.383631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.383631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.358509 (E_RNA) where: Base-Base interactions energy: -905.238 where: short stacking energy: -357.886 Base-Backbone interact. energy: 0.917 local terms energy: -391.037158 where: bonds (distance) C4'-P energy: -71.220 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -80.148 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -102.054 Dist. restrs. and SS energy: 1.975 (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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1219.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.249791 (E_RNA) where: Base-Base interactions energy: -838.805 where: short stacking energy: -351.377 Base-Backbone interact. energy: 0.701 local terms energy: -384.145979 where: bonds (distance) C4'-P energy: -74.740 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -70.864 flat angles P-C4'-P energy: -59.461 tors. eta vs tors. theta energy: -97.013 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1227.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.973291 (E_RNA) where: Base-Base interactions energy: -878.791 where: short stacking energy: -357.936 Base-Backbone interact. energy: 0.231 local terms energy: -351.413237 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -73.228 flat angles P-C4'-P energy: -60.697 tors. eta vs tors. theta energy: -99.357 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1108.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.791416 (E_RNA) where: Base-Base interactions energy: -787.776 where: short stacking energy: -315.744 Base-Backbone interact. energy: -2.114 local terms energy: -319.901625 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -81.295 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1081.063118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.331513 (E_RNA) where: Base-Base interactions energy: -769.992 where: short stacking energy: -308.946 Base-Backbone interact. energy: -1.328 local terms energy: -312.011916 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -67.483 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -49.933 tors. eta vs tors. theta energy: -72.811 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1005.590836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.590836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.127030 (E_RNA) where: Base-Base interactions energy: -715.768 where: short stacking energy: -287.369 Base-Backbone interact. energy: -1.296 local terms energy: -291.063286 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1007.554633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.554633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.841129 (E_RNA) where: Base-Base interactions energy: -702.233 where: short stacking energy: -275.436 Base-Backbone interact. energy: -1.982 local terms energy: -307.625968 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -66.741 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -910.753933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.753933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.214298 (E_RNA) where: Base-Base interactions energy: -630.180 where: short stacking energy: -248.219 Base-Backbone interact. energy: 0.736 local terms energy: -282.770291 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -54.788 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1373.070634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.070634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.180305 (E_RNA) where: Base-Base interactions energy: -971.682 where: short stacking energy: -413.498 Base-Backbone interact. energy: -0.645 local terms energy: -401.853415 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -110.762 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1358.583435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.583435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.083744 (E_RNA) where: Base-Base interactions energy: -961.462 where: short stacking energy: -405.438 Base-Backbone interact. energy: -3.754 local terms energy: -394.868486 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -121.594 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1308.421472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.421472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.264266 (E_RNA) where: Base-Base interactions energy: -934.587 where: short stacking energy: -381.436 Base-Backbone interact. energy: -1.239 local terms energy: -374.438939 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -111.769 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1234.182513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.182513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.509513 (E_RNA) where: Base-Base interactions energy: -862.844 where: short stacking energy: -375.254 Base-Backbone interact. energy: -0.914 local terms energy: -373.751298 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -80.609 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1221.492708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.492708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.886600 (E_RNA) where: Base-Base interactions energy: -871.552 where: short stacking energy: -346.475 Base-Backbone interact. energy: -0.448 local terms energy: -350.886226 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -81.880 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -88.598 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1110.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.071112 (E_RNA) where: Base-Base interactions energy: -777.729 where: short stacking energy: -311.443 Base-Backbone interact. energy: 0.271 local terms energy: -334.613010 where: bonds (distance) C4'-P energy: -71.576 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1096.769722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.769722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.293683 (E_RNA) where: Base-Base interactions energy: -798.833 where: short stacking energy: -335.505 Base-Backbone interact. energy: 1.232 local terms energy: -300.692176 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1012.176639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.176639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.401021 (E_RNA) where: Base-Base interactions energy: -711.656 where: short stacking energy: -278.062 Base-Backbone interact. energy: -0.687 local terms energy: -304.057871 where: bonds (distance) C4'-P energy: -72.022 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1002.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.973933 (E_RNA) where: Base-Base interactions energy: -699.600 where: short stacking energy: -266.085 Base-Backbone interact. energy: 1.187 local terms energy: -305.561717 where: bonds (distance) C4'-P energy: -72.997 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -65.148 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -67.548 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -934.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.571453 (E_RNA) where: Base-Base interactions energy: -659.943 where: short stacking energy: -259.721 Base-Backbone interact. energy: -0.574 local terms energy: -275.054423 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1383.672682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.880906 (E_RNA) where: Base-Base interactions energy: -994.070 where: short stacking energy: -398.305 Base-Backbone interact. energy: -1.202 local terms energy: -389.608405 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -110.366 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1351.549211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.549211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.871810 (E_RNA) where: Base-Base interactions energy: -949.246 where: short stacking energy: -407.510 Base-Backbone interact. energy: -1.138 local terms energy: -402.487306 where: bonds (distance) C4'-P energy: -69.994 bonds (distance) P-C4' energy: -74.278 flat angles C4'-P-C4' energy: -83.526 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -120.479 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1300.686012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.686012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.040563 (E_RNA) where: Base-Base interactions energy: -908.426 where: short stacking energy: -377.136 Base-Backbone interact. energy: -1.788 local terms energy: -392.826384 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -83.084 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -109.821 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1248.195165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.195165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.695930 (E_RNA) where: Base-Base interactions energy: -868.552 where: short stacking energy: -363.116 Base-Backbone interact. energy: -0.967 local terms energy: -381.176466 where: bonds (distance) C4'-P energy: -72.969 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -101.120 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1213.505426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.446348 (E_RNA) where: Base-Base interactions energy: -876.224 where: short stacking energy: -345.829 Base-Backbone interact. energy: -0.222 local terms energy: -339.000061 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -48.710 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1121.261617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.261617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.263931 (E_RNA) where: Base-Base interactions energy: -793.828 where: short stacking energy: -334.144 Base-Backbone interact. energy: -1.184 local terms energy: -329.251725 where: bonds (distance) C4'-P energy: -62.368 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1065.058743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.058743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.255621 (E_RNA) where: Base-Base interactions energy: -742.779 where: short stacking energy: -294.804 Base-Backbone interact. energy: -1.978 local terms energy: -323.499370 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -995.712665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.712665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.654121 (E_RNA) where: Base-Base interactions energy: -702.328 where: short stacking energy: -276.845 Base-Backbone interact. energy: 2.880 local terms energy: -298.205986 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1004.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.239443 (E_RNA) where: Base-Base interactions energy: -703.335 where: short stacking energy: -276.598 Base-Backbone interact. energy: -1.640 local terms energy: -301.265061 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -61.048 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -58.904 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -985.097730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.097730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.201609 (E_RNA) where: Base-Base interactions energy: -692.118 where: short stacking energy: -282.166 Base-Backbone interact. energy: 0.373 local terms energy: -296.456191 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -63.502 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1398.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.363111 (E_RNA) where: Base-Base interactions energy: -1003.713 where: short stacking energy: -408.305 Base-Backbone interact. energy: 0.738 local terms energy: -396.388608 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -107.877 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1368.429826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.429826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.476229 (E_RNA) where: Base-Base interactions energy: -954.558 where: short stacking energy: -403.593 Base-Backbone interact. energy: -3.216 local terms energy: -412.702853 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -89.665 flat angles P-C4'-P energy: -61.281 tors. eta vs tors. theta energy: -115.868 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1295.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.976977 (E_RNA) where: Base-Base interactions energy: -909.101 where: short stacking energy: -380.211 Base-Backbone interact. energy: -1.476 local terms energy: -386.400516 where: bonds (distance) C4'-P energy: -73.794 bonds (distance) P-C4' energy: -76.450 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -101.521 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1251.271789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.271789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.543208 (E_RNA) where: Base-Base interactions energy: -888.258 where: short stacking energy: -365.232 Base-Backbone interact. energy: 0.927 local terms energy: -367.212243 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -79.587 flat angles P-C4'-P energy: -58.219 tors. eta vs tors. theta energy: -103.558 Dist. restrs. and SS energy: 3.271 (S_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: 468 Temperature: 1.100000 Total energy: -1221.272178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.272178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.272713 (E_RNA) where: Base-Base interactions energy: -901.156 where: short stacking energy: -352.412 Base-Backbone interact. energy: -2.838 local terms energy: -318.278897 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -98.478 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: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1102.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.670551 (E_RNA) where: Base-Base interactions energy: -771.122 where: short stacking energy: -317.015 Base-Backbone interact. energy: -0.086 local terms energy: -334.462274 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -68.305 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1070.022676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.373416 (E_RNA) where: Base-Base interactions energy: -744.543 where: short stacking energy: -303.848 Base-Backbone interact. energy: -1.572 local terms energy: -325.258496 where: bonds (distance) C4'-P energy: -58.099 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -987.762571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.762571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.780778 (E_RNA) where: Base-Base interactions energy: -672.895 where: short stacking energy: -284.020 Base-Backbone interact. energy: -1.833 local terms energy: -316.052760 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -71.992 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -987.675001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.675001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.343854 (E_RNA) where: Base-Base interactions energy: -695.853 where: short stacking energy: -276.386 Base-Backbone interact. energy: -1.711 local terms energy: -293.779360 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -54.220 tors. eta vs tors. theta energy: -67.308 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -957.383656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.383656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.411882 (E_RNA) where: Base-Base interactions energy: -675.973 where: short stacking energy: -272.722 Base-Backbone interact. energy: 0.799 local terms energy: -287.237134 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 5.028 (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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1387.024847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.024847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.992479 (E_RNA) where: Base-Base interactions energy: -982.007 where: short stacking energy: -396.714 Base-Backbone interact. energy: -2.648 local terms energy: -403.338019 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -81.749 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -108.371 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1369.009037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.009037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.958147 (E_RNA) where: Base-Base interactions energy: -967.289 where: short stacking energy: -413.206 Base-Backbone interact. energy: -1.922 local terms energy: -400.747190 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -67.584 flat angles C4'-P-C4' energy: -87.906 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -121.663 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: 469 Temperature: 1.000000 Total energy: -1315.998539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.998539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.238902 (E_RNA) where: Base-Base interactions energy: -916.481 where: short stacking energy: -394.704 Base-Backbone interact. energy: -2.340 local terms energy: -398.417988 where: bonds (distance) C4'-P energy: -80.997 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -83.132 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -109.264 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1265.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.667338 (E_RNA) where: Base-Base interactions energy: -883.678 where: short stacking energy: -362.389 Base-Backbone interact. energy: -0.296 local terms energy: -383.693710 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -84.743 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -97.569 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1222.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.728215 (E_RNA) where: Base-Base interactions energy: -851.690 where: short stacking energy: -351.265 Base-Backbone interact. energy: 0.187 local terms energy: -374.225981 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -51.041 tors. eta vs tors. theta energy: -100.189 Dist. restrs. and SS energy: 3.444 (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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1138.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.900462 (E_RNA) where: Base-Base interactions energy: -798.760 where: short stacking energy: -327.576 Base-Backbone interact. energy: -0.485 local terms energy: -341.655849 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1070.466728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.466728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.852087 (E_RNA) where: Base-Base interactions energy: -726.908 where: short stacking energy: -304.720 Base-Backbone interact. energy: -0.423 local terms energy: -344.521140 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -86.047 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1052.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.543990 (E_RNA) where: Base-Base interactions energy: -737.655 where: short stacking energy: -292.600 Base-Backbone interact. energy: -0.778 local terms energy: -315.110962 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -66.361 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -73.083 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -962.498374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.498374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.798932 (E_RNA) where: Base-Base interactions energy: -659.933 where: short stacking energy: -268.639 Base-Backbone interact. energy: 1.070 local terms energy: -305.935112 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -78.717 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -64.028 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -957.022475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.022475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.677703 (E_RNA) where: Base-Base interactions energy: -684.524 where: short stacking energy: -269.944 Base-Backbone interact. energy: 9.566 local terms energy: -283.720634 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -64.637 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1399.085756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.085756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.127278 (E_RNA) where: Base-Base interactions energy: -1009.965 where: short stacking energy: -424.139 Base-Backbone interact. energy: -1.610 local terms energy: -388.552520 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -107.310 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1383.429480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.429480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.942381 (E_RNA) where: Base-Base interactions energy: -958.810 where: short stacking energy: -417.793 Base-Backbone interact. energy: 0.725 local terms energy: -426.857199 where: bonds (distance) C4'-P energy: -75.147 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -90.168 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -119.512 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1308.501720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.501720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.688470 (E_RNA) where: Base-Base interactions energy: -928.790 where: short stacking energy: -386.383 Base-Backbone interact. energy: 0.246 local terms energy: -381.144290 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -74.846 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -106.789 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: 470 Temperature: 1.050000 Total energy: -1260.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.642222 (E_RNA) where: Base-Base interactions energy: -905.306 where: short stacking energy: -359.342 Base-Backbone interact. energy: -0.832 local terms energy: -355.504416 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -78.490 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -98.727 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1150.786408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.786408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.259121 (E_RNA) where: Base-Base interactions energy: -823.245 where: short stacking energy: -329.443 Base-Backbone interact. energy: 1.239 local terms energy: -330.252236 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -73.787 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -75.388 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1178.222957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.222957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.322273 (E_RNA) where: Base-Base interactions energy: -835.802 where: short stacking energy: -352.929 Base-Backbone interact. energy: -0.958 local terms energy: -344.562347 where: bonds (distance) C4'-P energy: -67.588 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -94.191 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1083.162166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.162166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.357838 (E_RNA) where: Base-Base interactions energy: -773.783 where: short stacking energy: -326.996 Base-Backbone interact. energy: -0.805 local terms energy: -309.769814 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -75.076 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1040.455243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.455243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.350239 (E_RNA) where: Base-Base interactions energy: -747.057 where: short stacking energy: -298.978 Base-Backbone interact. energy: -1.019 local terms energy: -294.274537 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -73.389 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1008.352194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.352194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.932528 (E_RNA) where: Base-Base interactions energy: -693.630 where: short stacking energy: -298.692 Base-Backbone interact. energy: -2.407 local terms energy: -314.895342 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -67.812 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -73.413 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -911.142180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.142180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.922318 (E_RNA) where: Base-Base interactions energy: -667.170 where: short stacking energy: -245.357 Base-Backbone interact. energy: 1.179 local terms energy: -246.931352 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1414.255100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.255100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.759028 (E_RNA) where: Base-Base interactions energy: -1002.453 where: short stacking energy: -401.926 Base-Backbone interact. energy: -3.436 local terms energy: -409.870015 where: bonds (distance) C4'-P energy: -83.939 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -89.805 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -109.437 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1385.397516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.397516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.534067 (E_RNA) where: Base-Base interactions energy: -982.578 where: short stacking energy: -411.433 Base-Backbone interact. energy: -1.355 local terms energy: -403.600431 where: bonds (distance) C4'-P energy: -74.638 bonds (distance) P-C4' energy: -69.099 flat angles C4'-P-C4' energy: -83.173 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -117.129 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1301.434978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.434978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.469606 (E_RNA) where: Base-Base interactions energy: -912.712 where: short stacking energy: -387.549 Base-Backbone interact. energy: 3.406 local terms energy: -394.163589 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -83.689 flat angles P-C4'-P energy: -59.219 tors. eta vs tors. theta energy: -102.545 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1270.827267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.827267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.882250 (E_RNA) where: Base-Base interactions energy: -906.593 where: short stacking energy: -372.620 Base-Backbone interact. energy: -0.584 local terms energy: -365.704785 where: bonds (distance) C4'-P energy: -63.720 bonds (distance) P-C4' energy: -67.043 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -94.583 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1156.866379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.866379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.931267 (E_RNA) where: Base-Base interactions energy: -808.921 where: short stacking energy: -328.426 Base-Backbone interact. energy: -0.961 local terms energy: -348.049043 where: bonds (distance) C4'-P energy: -71.677 bonds (distance) P-C4' energy: -69.436 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -78.890 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1151.221907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.221907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.661355 (E_RNA) where: Base-Base interactions energy: -811.638 where: short stacking energy: -320.053 Base-Backbone interact. energy: 1.047 local terms energy: -343.069948 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -92.417 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1072.420827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.420827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.873070 (E_RNA) where: Base-Base interactions energy: -750.332 where: short stacking energy: -319.049 Base-Backbone interact. energy: -1.461 local terms energy: -322.079718 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -51.138 tors. eta vs tors. theta energy: -83.858 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1033.322139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.322139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.608009 (E_RNA) where: Base-Base interactions energy: -720.015 where: short stacking energy: -292.782 Base-Backbone interact. energy: 1.584 local terms energy: -317.176088 where: bonds (distance) C4'-P energy: -67.238 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -72.845 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -72.934 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1009.393279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.393279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.481732 (E_RNA) where: Base-Base interactions energy: -702.789 where: short stacking energy: -283.423 Base-Backbone interact. energy: -1.144 local terms energy: -307.548833 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -78.448 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -76.967 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -930.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.935110 (E_RNA) where: Base-Base interactions energy: -669.435 where: short stacking energy: -267.217 Base-Backbone interact. energy: -0.779 local terms energy: -262.720736 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -58.373 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1399.770848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.770848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.608190 (E_RNA) where: Base-Base interactions energy: -994.241 where: short stacking energy: -393.403 Base-Backbone interact. energy: -0.819 local terms energy: -406.548249 where: bonds (distance) C4'-P energy: -85.164 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -107.906 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1381.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.008334 (E_RNA) where: Base-Base interactions energy: -960.531 where: short stacking energy: -408.089 Base-Backbone interact. energy: -2.212 local terms energy: -419.265817 where: bonds (distance) C4'-P energy: -71.646 bonds (distance) P-C4' energy: -81.630 flat angles C4'-P-C4' energy: -82.209 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -119.015 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1298.290809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.290809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.202363 (E_RNA) where: Base-Base interactions energy: -925.909 where: short stacking energy: -385.391 Base-Backbone interact. energy: -0.598 local terms energy: -373.694726 where: bonds (distance) C4'-P energy: -63.189 bonds (distance) P-C4' energy: -68.797 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -102.445 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1272.130795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.130795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.512432 (E_RNA) where: Base-Base interactions energy: -906.170 where: short stacking energy: -380.369 Base-Backbone interact. energy: -0.051 local terms energy: -367.291994 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -78.192 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -54.442 tors. eta vs tors. theta energy: -93.124 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1195.993971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.570059 (E_RNA) where: Base-Base interactions energy: -842.222 where: short stacking energy: -355.381 Base-Backbone interact. energy: 2.910 local terms energy: -360.258342 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -78.397 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -97.443 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1106.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.067177 (E_RNA) where: Base-Base interactions energy: -761.113 where: short stacking energy: -313.417 Base-Backbone interact. energy: -0.524 local terms energy: -346.430148 where: bonds (distance) C4'-P energy: -70.582 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1092.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.629865 (E_RNA) where: Base-Base interactions energy: -767.796 where: short stacking energy: -312.974 Base-Backbone interact. energy: -0.612 local terms energy: -326.221548 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -85.404 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: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1067.311682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.311682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.995202 (E_RNA) where: Base-Base interactions energy: -732.170 where: short stacking energy: -303.118 Base-Backbone interact. energy: -2.586 local terms energy: -334.238716 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -73.710 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1008.689153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.689153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.207534 (E_RNA) where: Base-Base interactions energy: -707.563 where: short stacking energy: -286.525 Base-Backbone interact. energy: -1.480 local terms energy: -306.164753 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -67.272 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -935.275261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.076862 (E_RNA) where: Base-Base interactions energy: -672.513 where: short stacking energy: -265.379 Base-Backbone interact. energy: -0.458 local terms energy: -265.105437 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -67.046 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1394.826280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.826280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.034256 (E_RNA) where: Base-Base interactions energy: -997.197 where: short stacking energy: -417.295 Base-Backbone interact. energy: -1.479 local terms energy: -397.357576 where: bonds (distance) C4'-P energy: -79.364 bonds (distance) P-C4' energy: -72.448 flat angles C4'-P-C4' energy: -80.660 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1372.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.869958 (E_RNA) where: Base-Base interactions energy: -975.458 where: short stacking energy: -415.618 Base-Backbone interact. energy: -1.808 local terms energy: -396.604092 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -121.300 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1323.905356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.905356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.855948 (E_RNA) where: Base-Base interactions energy: -940.438 where: short stacking energy: -392.077 Base-Backbone interact. energy: 1.870 local terms energy: -386.287829 where: bonds (distance) C4'-P energy: -69.894 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -107.305 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1241.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.373992 (E_RNA) where: Base-Base interactions energy: -895.024 where: short stacking energy: -356.113 Base-Backbone interact. energy: 1.712 local terms energy: -350.061513 where: bonds (distance) C4'-P energy: -69.128 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -80.163 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -83.717 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1220.948322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.948322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.282436 (E_RNA) where: Base-Base interactions energy: -850.645 where: short stacking energy: -345.384 Base-Backbone interact. energy: -2.100 local terms energy: -371.536946 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -79.052 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -96.260 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1132.720851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.720851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.551796 (E_RNA) where: Base-Base interactions energy: -792.245 where: short stacking energy: -313.732 Base-Backbone interact. energy: -0.618 local terms energy: -340.688892 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1082.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.106998 (E_RNA) where: Base-Base interactions energy: -772.661 where: short stacking energy: -317.147 Base-Backbone interact. energy: -0.699 local terms energy: -311.746804 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -72.226 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1021.268590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.268590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.864486 (E_RNA) where: Base-Base interactions energy: -712.002 where: short stacking energy: -288.396 Base-Backbone interact. energy: -0.827 local terms energy: -310.035148 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -66.666 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -68.463 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -992.759173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.759173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.581972 (E_RNA) where: Base-Base interactions energy: -704.017 where: short stacking energy: -299.045 Base-Backbone interact. energy: 2.244 local terms energy: -292.809086 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -59.387 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -51.005 tors. eta vs tors. theta energy: -70.280 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -952.822429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.822429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.197166 (E_RNA) where: Base-Base interactions energy: -664.525 where: short stacking energy: -271.126 Base-Backbone interact. energy: -1.707 local terms energy: -289.965333 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -66.277 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1398.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.277653 (E_RNA) where: Base-Base interactions energy: -988.596 where: short stacking energy: -419.498 Base-Backbone interact. energy: -1.352 local terms energy: -409.329585 where: bonds (distance) C4'-P energy: -79.582 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -124.811 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1375.799184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.799184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.931902 (E_RNA) where: Base-Base interactions energy: -994.370 where: short stacking energy: -407.983 Base-Backbone interact. energy: -1.086 local terms energy: -381.475229 where: bonds (distance) C4'-P energy: -69.463 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -79.073 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -107.922 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1302.750371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.750371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.885145 (E_RNA) where: Base-Base interactions energy: -914.549 where: short stacking energy: -376.315 Base-Backbone interact. energy: -3.968 local terms energy: -386.368498 where: bonds (distance) C4'-P energy: -74.671 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -52.736 tors. eta vs tors. theta energy: -104.691 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1266.940432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.940432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.543446 (E_RNA) where: Base-Base interactions energy: -889.093 where: short stacking energy: -378.937 Base-Backbone interact. energy: -0.455 local terms energy: -378.995007 where: bonds (distance) C4'-P energy: -70.060 bonds (distance) P-C4' energy: -68.913 flat angles C4'-P-C4' energy: -86.462 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -109.641 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1205.544640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.544640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.641514 (E_RNA) where: Base-Base interactions energy: -854.671 where: short stacking energy: -358.665 Base-Backbone interact. energy: 0.196 local terms energy: -355.166783 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -61.846 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -53.088 tors. eta vs tors. theta energy: -105.222 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1151.637724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.637724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.812409 (E_RNA) where: Base-Base interactions energy: -811.557 where: short stacking energy: -349.881 Base-Backbone interact. energy: -0.676 local terms energy: -341.579423 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -72.486 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -85.825 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1061.900142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.900142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.352898 (E_RNA) where: Base-Base interactions energy: -716.482 where: short stacking energy: -300.371 Base-Backbone interact. energy: -0.599 local terms energy: -349.272377 where: bonds (distance) C4'-P energy: -80.063 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -80.815 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1038.070035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.070035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.392980 (E_RNA) where: Base-Base interactions energy: -733.997 where: short stacking energy: -304.044 Base-Backbone interact. energy: -2.420 local terms energy: -302.975410 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1025.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.764799 (E_RNA) where: Base-Base interactions energy: -733.901 where: short stacking energy: -309.125 Base-Backbone interact. energy: -0.875 local terms energy: -292.988507 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -72.205 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -963.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.982622 (E_RNA) where: Base-Base interactions energy: -696.355 where: short stacking energy: -292.505 Base-Backbone interact. energy: -1.330 local terms energy: -269.298116 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -61.274 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1391.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.879259 (E_RNA) where: Base-Base interactions energy: -972.617 where: short stacking energy: -424.532 Base-Backbone interact. energy: -2.100 local terms energy: -417.162031 where: bonds (distance) C4'-P energy: -77.101 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -58.387 tors. eta vs tors. theta energy: -118.688 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1364.743095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.743095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.973169 (E_RNA) where: Base-Base interactions energy: -977.091 where: short stacking energy: -395.530 Base-Backbone interact. energy: -1.167 local terms energy: -389.714859 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -85.214 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -98.153 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1295.314810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.314810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.703922 (E_RNA) where: Base-Base interactions energy: -906.470 where: short stacking energy: -351.891 Base-Backbone interact. energy: 0.047 local terms energy: -390.280533 where: bonds (distance) C4'-P energy: -73.398 bonds (distance) P-C4' energy: -75.776 flat angles C4'-P-C4' energy: -86.758 flat angles P-C4'-P energy: -56.070 tors. eta vs tors. theta energy: -98.279 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1255.378215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.378215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.704458 (E_RNA) where: Base-Base interactions energy: -884.443 where: short stacking energy: -381.421 Base-Backbone interact. energy: -0.992 local terms energy: -376.269622 where: bonds (distance) C4'-P energy: -71.359 bonds (distance) P-C4' energy: -71.258 flat angles C4'-P-C4' energy: -85.221 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1252.969105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.969105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.282527 (E_RNA) where: Base-Base interactions energy: -894.809 where: short stacking energy: -352.905 Base-Backbone interact. energy: -1.667 local terms energy: -358.806377 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1112.758735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.758735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.120597 (E_RNA) where: Base-Base interactions energy: -785.088 where: short stacking energy: -346.153 Base-Backbone interact. energy: -1.497 local terms energy: -328.535542 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -84.091 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1058.332130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.332130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.788560 (E_RNA) where: Base-Base interactions energy: -745.421 where: short stacking energy: -304.657 Base-Backbone interact. energy: 0.149 local terms energy: -315.516972 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -71.170 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1056.161576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.161576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.524364 (E_RNA) where: Base-Base interactions energy: -738.564 where: short stacking energy: -318.243 Base-Backbone interact. energy: 2.917 local terms energy: -322.876976 where: bonds (distance) C4'-P energy: -66.749 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -69.676 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -83.549 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: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -975.200100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.200100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.395473 (E_RNA) where: Base-Base interactions energy: -687.669 where: short stacking energy: -259.010 Base-Backbone interact. energy: -1.769 local terms energy: -286.957195 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -69.329 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -949.855808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.855808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.435763 (E_RNA) where: Base-Base interactions energy: -667.070 where: short stacking energy: -285.810 Base-Backbone interact. energy: -2.075 local terms energy: -283.291419 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -84.019 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1395.574527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.574527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.943540 (E_RNA) where: Base-Base interactions energy: -991.264 where: short stacking energy: -418.419 Base-Backbone interact. energy: -2.956 local terms energy: -402.723316 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -118.160 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1398.822934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.822934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.301211 (E_RNA) where: Base-Base interactions energy: -1004.899 where: short stacking energy: -408.767 Base-Backbone interact. energy: -1.675 local terms energy: -394.727698 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -61.527 tors. eta vs tors. theta energy: -111.810 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1318.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.926920 (E_RNA) where: Base-Base interactions energy: -943.802 where: short stacking energy: -377.858 Base-Backbone interact. energy: -1.007 local terms energy: -375.117894 where: bonds (distance) C4'-P energy: -83.665 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -101.233 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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1258.023593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.023593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.314691 (E_RNA) where: Base-Base interactions energy: -900.663 where: short stacking energy: -382.350 Base-Backbone interact. energy: 0.276 local terms energy: -362.928279 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -73.267 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: 5.291 (S_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: 476 Temperature: 1.100000 Total energy: -1228.607108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.607108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.533235 (E_RNA) where: Base-Base interactions energy: -860.713 where: short stacking energy: -343.159 Base-Backbone interact. energy: -0.572 local terms energy: -369.247660 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -79.537 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -89.544 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1137.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.090036 (E_RNA) where: Base-Base interactions energy: -792.602 where: short stacking energy: -325.074 Base-Backbone interact. energy: 2.491 local terms energy: -348.979697 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -58.390 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1093.483000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.483000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.904806 (E_RNA) where: Base-Base interactions energy: -771.120 where: short stacking energy: -314.809 Base-Backbone interact. energy: -1.977 local terms energy: -324.808342 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 4.422 (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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1070.696389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.696389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.383991 (E_RNA) where: Base-Base interactions energy: -739.452 where: short stacking energy: -304.566 Base-Backbone interact. energy: -2.075 local terms energy: -331.856826 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -89.022 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -963.190226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.190226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.234374 (E_RNA) where: Base-Base interactions energy: -680.171 where: short stacking energy: -265.114 Base-Backbone interact. energy: 0.679 local terms energy: -285.742088 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -69.186 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -63.309 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -937.562331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.562331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.295802 (E_RNA) where: Base-Base interactions energy: -674.220 where: short stacking energy: -259.216 Base-Backbone interact. energy: -1.496 local terms energy: -263.579977 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -65.809 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1392.642841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.642841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.631168 (E_RNA) where: Base-Base interactions energy: -987.848 where: short stacking energy: -417.004 Base-Backbone interact. energy: 1.960 local terms energy: -408.743069 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -116.280 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1391.106370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.106370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.842199 (E_RNA) where: Base-Base interactions energy: -1008.462 where: short stacking energy: -403.792 Base-Backbone interact. energy: -0.208 local terms energy: -385.172760 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -75.819 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -101.934 Dist. restrs. and SS energy: 2.736 (S_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: 477 Temperature: 1.000000 Total energy: -1327.390061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.390061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.654099 (E_RNA) where: Base-Base interactions energy: -951.174 where: short stacking energy: -400.326 Base-Backbone interact. energy: -1.148 local terms energy: -376.332101 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -87.078 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -105.443 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1285.002534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.002534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.936147 (E_RNA) where: Base-Base interactions energy: -921.096 where: short stacking energy: -371.657 Base-Backbone interact. energy: -0.256 local terms energy: -364.584842 where: bonds (distance) C4'-P energy: -71.696 bonds (distance) P-C4' energy: -80.652 flat angles C4'-P-C4' energy: -76.844 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -94.454 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: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1198.657660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.657660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.110056 (E_RNA) where: Base-Base interactions energy: -847.231 where: short stacking energy: -361.036 Base-Backbone interact. energy: 0.909 local terms energy: -356.788015 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -98.492 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1142.001863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.001863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.079470 (E_RNA) where: Base-Base interactions energy: -777.101 where: short stacking energy: -325.143 Base-Backbone interact. energy: -2.690 local terms energy: -363.288153 where: bonds (distance) C4'-P energy: -74.461 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -81.884 flat angles P-C4'-P energy: -58.329 tors. eta vs tors. theta energy: -79.247 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: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1035.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.217153 (E_RNA) where: Base-Base interactions energy: -738.889 where: short stacking energy: -295.122 Base-Backbone interact. energy: -1.077 local terms energy: -298.250926 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -64.452 flat angles P-C4'-P energy: -57.361 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1007.152843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.152843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.458115 (E_RNA) where: Base-Base interactions energy: -712.858 where: short stacking energy: -274.448 Base-Backbone interact. energy: -2.298 local terms energy: -294.302169 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -954.437294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.437294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.484975 (E_RNA) where: Base-Base interactions energy: -657.724 where: short stacking energy: -251.261 Base-Backbone interact. energy: 2.094 local terms energy: -303.855536 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 5.048 (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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -946.787620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.787620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.635607 (E_RNA) where: Base-Base interactions energy: -682.636 where: short stacking energy: -268.331 Base-Backbone interact. energy: -0.269 local terms energy: -266.730353 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -52.716 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1422.407631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.407631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.373553 (E_RNA) where: Base-Base interactions energy: -1023.658 where: short stacking energy: -428.937 Base-Backbone interact. energy: -2.074 local terms energy: -399.641537 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -93.195 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -109.624 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1354.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.451228 (E_RNA) where: Base-Base interactions energy: -965.953 where: short stacking energy: -394.410 Base-Backbone interact. energy: -1.559 local terms energy: -387.939775 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -104.966 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1300.404037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.404037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.144327 (E_RNA) where: Base-Base interactions energy: -917.322 where: short stacking energy: -387.122 Base-Backbone interact. energy: 0.726 local terms energy: -385.549049 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -105.791 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: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1256.460371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.460371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.575356 (E_RNA) where: Base-Base interactions energy: -885.308 where: short stacking energy: -379.283 Base-Backbone interact. energy: -1.500 local terms energy: -370.767900 where: bonds (distance) C4'-P energy: -65.257 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -80.490 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -103.687 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1204.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.049653 (E_RNA) where: Base-Base interactions energy: -829.187 where: short stacking energy: -348.473 Base-Backbone interact. energy: -2.066 local terms energy: -379.796834 where: bonds (distance) C4'-P energy: -63.071 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -58.025 tors. eta vs tors. theta energy: -106.451 Dist. restrs. and SS energy: 6.745 (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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1123.127938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.127938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.011443 (E_RNA) where: Base-Base interactions energy: -780.264 where: short stacking energy: -335.346 Base-Backbone interact. energy: -0.481 local terms energy: -344.266173 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -68.630 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1074.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.078072 (E_RNA) where: Base-Base interactions energy: -773.899 where: short stacking energy: -310.077 Base-Backbone interact. energy: 1.370 local terms energy: -303.548907 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -69.491 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1055.562162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.562162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.084261 (E_RNA) where: Base-Base interactions energy: -749.669 where: short stacking energy: -314.421 Base-Backbone interact. energy: -0.073 local terms energy: -308.342751 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -80.521 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -984.464991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.464991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.344892 (E_RNA) where: Base-Base interactions energy: -680.015 where: short stacking energy: -278.180 Base-Backbone interact. energy: -0.345 local terms energy: -306.984422 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -69.643 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -63.954 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -980.500284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.500284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.775448 (E_RNA) where: Base-Base interactions energy: -688.351 where: short stacking energy: -280.543 Base-Backbone interact. energy: 0.260 local terms energy: -294.684168 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -79.269 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -72.925 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1438.419902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.419902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.042455 (E_RNA) where: Base-Base interactions energy: -1040.233 where: short stacking energy: -416.124 Base-Backbone interact. energy: -2.398 local terms energy: -398.411172 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -76.168 flat angles C4'-P-C4' energy: -84.165 flat angles P-C4'-P energy: -60.709 tors. eta vs tors. theta energy: -109.391 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1366.479844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.479844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.265386 (E_RNA) where: Base-Base interactions energy: -979.062 where: short stacking energy: -410.761 Base-Backbone interact. energy: -2.741 local terms energy: -386.462194 where: bonds (distance) C4'-P energy: -72.347 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -118.747 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1289.442556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.442556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.072368 (E_RNA) where: Base-Base interactions energy: -919.498 where: short stacking energy: -373.990 Base-Backbone interact. energy: 1.941 local terms energy: -373.514532 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -74.038 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -97.231 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1223.127675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.127675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.470600 (E_RNA) where: Base-Base interactions energy: -869.809 where: short stacking energy: -371.220 Base-Backbone interact. energy: 0.373 local terms energy: -359.034132 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -73.129 flat angles P-C4'-P energy: -58.135 tors. eta vs tors. theta energy: -97.630 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: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1206.382574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.382574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.848261 (E_RNA) where: Base-Base interactions energy: -875.592 where: short stacking energy: -363.244 Base-Backbone interact. energy: -1.944 local terms energy: -330.312233 where: bonds (distance) C4'-P energy: -65.278 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -92.446 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1134.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.020945 (E_RNA) where: Base-Base interactions energy: -812.503 where: short stacking energy: -349.161 Base-Backbone interact. energy: -1.391 local terms energy: -322.127288 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1094.224542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.224542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.929390 (E_RNA) where: Base-Base interactions energy: -774.737 where: short stacking energy: -306.655 Base-Backbone interact. energy: -1.089 local terms energy: -319.103351 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -69.795 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -82.713 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1059.489892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.489892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.522030 (E_RNA) where: Base-Base interactions energy: -728.974 where: short stacking energy: -287.005 Base-Backbone interact. energy: 3.200 local terms energy: -335.747665 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -53.869 tors. eta vs tors. theta energy: -74.826 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1058.443656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.443656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.126144 (E_RNA) where: Base-Base interactions energy: -748.085 where: short stacking energy: -306.322 Base-Backbone interact. energy: 1.524 local terms energy: -314.564623 where: bonds (distance) C4'-P energy: -63.787 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -954.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.025588 (E_RNA) where: Base-Base interactions energy: -661.701 where: short stacking energy: -275.743 Base-Backbone interact. energy: -1.188 local terms energy: -294.136499 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -54.628 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1396.505479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.972107 (E_RNA) where: Base-Base interactions energy: -1002.378 where: short stacking energy: -430.124 Base-Backbone interact. energy: -1.675 local terms energy: -393.918768 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -60.413 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1376.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.454575 (E_RNA) where: Base-Base interactions energy: -993.479 where: short stacking energy: -420.294 Base-Backbone interact. energy: -0.774 local terms energy: -384.201358 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -78.680 flat angles C4'-P-C4' energy: -83.266 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -109.217 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1293.324343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.324343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.097290 (E_RNA) where: Base-Base interactions energy: -903.180 where: short stacking energy: -354.596 Base-Backbone interact. energy: -1.395 local terms energy: -390.522740 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -102.929 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1233.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.646956 (E_RNA) where: Base-Base interactions energy: -880.474 where: short stacking energy: -373.533 Base-Backbone interact. energy: 0.630 local terms energy: -358.803287 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -78.891 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -102.166 Dist. restrs. and SS energy: 5.363 (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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1197.969991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.969991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.005925 (E_RNA) where: Base-Base interactions energy: -845.887 where: short stacking energy: -353.570 Base-Backbone interact. energy: 0.796 local terms energy: -353.915377 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -92.790 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1152.318632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.318632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.274411 (E_RNA) where: Base-Base interactions energy: -779.268 where: short stacking energy: -327.560 Base-Backbone interact. energy: 4.374 local terms energy: -379.380607 where: bonds (distance) C4'-P energy: -77.986 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -77.208 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -102.335 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1083.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.577132 (E_RNA) where: Base-Base interactions energy: -738.475 where: short stacking energy: -293.716 Base-Backbone interact. energy: -1.944 local terms energy: -345.157547 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -55.158 tors. eta vs tors. theta energy: -74.517 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1038.616262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.580157 (E_RNA) where: Base-Base interactions energy: -731.201 where: short stacking energy: -303.367 Base-Backbone interact. energy: 1.164 local terms energy: -311.543843 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -80.141 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1006.280444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.280444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.509455 (E_RNA) where: Base-Base interactions energy: -711.648 where: short stacking energy: -266.348 Base-Backbone interact. energy: 0.430 local terms energy: -298.290615 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -960.566792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.566792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.983160 (E_RNA) where: Base-Base interactions energy: -657.864 where: short stacking energy: -263.428 Base-Backbone interact. energy: -0.342 local terms energy: -303.776759 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1419.896137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.896137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.813337 (E_RNA) where: Base-Base interactions energy: -1002.331 where: short stacking energy: -425.388 Base-Backbone interact. energy: -0.180 local terms energy: -418.301638 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -87.831 flat angles P-C4'-P energy: -57.850 tors. eta vs tors. theta energy: -116.484 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1373.325584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.325584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.329313 (E_RNA) where: Base-Base interactions energy: -990.376 where: short stacking energy: -421.585 Base-Backbone interact. energy: -3.061 local terms energy: -381.891695 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -84.464 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -112.490 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1325.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.979251 (E_RNA) where: Base-Base interactions energy: -941.022 where: short stacking energy: -376.319 Base-Backbone interact. energy: 1.075 local terms energy: -388.032074 where: bonds (distance) C4'-P energy: -82.219 bonds (distance) P-C4' energy: -70.542 flat angles C4'-P-C4' energy: -75.083 flat angles P-C4'-P energy: -53.492 tors. eta vs tors. theta energy: -106.696 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1266.953733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.953733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.555152 (E_RNA) where: Base-Base interactions energy: -886.742 where: short stacking energy: -377.636 Base-Backbone interact. energy: -1.699 local terms energy: -380.114514 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -66.141 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -105.999 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1190.788182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.132393 (E_RNA) where: Base-Base interactions energy: -840.555 where: short stacking energy: -370.700 Base-Backbone interact. energy: -1.857 local terms energy: -351.720244 where: bonds (distance) C4'-P energy: -65.306 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -101.714 Dist. restrs. and SS energy: 3.344 (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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1162.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.719692 (E_RNA) where: Base-Base interactions energy: -823.252 where: short stacking energy: -341.186 Base-Backbone interact. energy: 2.077 local terms energy: -342.544866 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -90.383 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1109.524212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.319439 (E_RNA) where: Base-Base interactions energy: -787.435 where: short stacking energy: -306.024 Base-Backbone interact. energy: 1.209 local terms energy: -326.093400 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -70.007 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1033.088099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.088099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.776874 (E_RNA) where: Base-Base interactions energy: -723.012 where: short stacking energy: -286.661 Base-Backbone interact. energy: -1.438 local terms energy: -310.326725 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -71.920 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -994.781318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.781318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.253606 (E_RNA) where: Base-Base interactions energy: -703.261 where: short stacking energy: -275.395 Base-Backbone interact. energy: -0.078 local terms energy: -292.914381 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -57.166 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -931.182135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.182135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.078987 (E_RNA) where: Base-Base interactions energy: -656.014 where: short stacking energy: -258.904 Base-Backbone interact. energy: -2.582 local terms energy: -274.483488 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -53.718 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1402.927029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.927029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.129212 (E_RNA) where: Base-Base interactions energy: -983.938 where: short stacking energy: -421.676 Base-Backbone interact. energy: -0.861 local terms energy: -419.330923 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -80.731 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -120.888 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1388.586763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.586763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.098246 (E_RNA) where: Base-Base interactions energy: -992.428 where: short stacking energy: -396.323 Base-Backbone interact. energy: -2.570 local terms energy: -396.100533 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -74.104 flat angles C4'-P-C4' energy: -90.032 flat angles P-C4'-P energy: -59.511 tors. eta vs tors. theta energy: -102.076 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1296.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.219433 (E_RNA) where: Base-Base interactions energy: -901.000 where: short stacking energy: -371.409 Base-Backbone interact. energy: -2.408 local terms energy: -394.812253 where: bonds (distance) C4'-P energy: -76.888 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -76.866 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1254.161595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.161595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.171766 (E_RNA) where: Base-Base interactions energy: -880.828 where: short stacking energy: -381.172 Base-Backbone interact. energy: -0.724 local terms energy: -373.619263 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -111.938 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1178.947897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.947897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.799553 (E_RNA) where: Base-Base interactions energy: -827.687 where: short stacking energy: -343.891 Base-Backbone interact. energy: 0.612 local terms energy: -353.724205 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -75.590 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -90.765 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1167.383405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.383405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.577738 (E_RNA) where: Base-Base interactions energy: -838.822 where: short stacking energy: -351.503 Base-Backbone interact. energy: 2.518 local terms energy: -335.273653 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -82.336 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -96.660 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1091.678922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.678922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.506513 (E_RNA) where: Base-Base interactions energy: -763.244 where: short stacking energy: -326.913 Base-Backbone interact. energy: -1.405 local terms energy: -329.857029 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -82.268 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1080.388388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.388388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.599235 (E_RNA) where: Base-Base interactions energy: -768.903 where: short stacking energy: -308.986 Base-Backbone interact. energy: -0.731 local terms energy: -313.965329 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -81.327 Dist. restrs. and SS energy: 3.211 (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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -981.739388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.739388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.962803 (E_RNA) where: Base-Base interactions energy: -707.849 where: short stacking energy: -276.347 Base-Backbone interact. energy: -1.331 local terms energy: -274.781994 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -61.262 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -964.454145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.454145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.763682 (E_RNA) where: Base-Base interactions energy: -672.005 where: short stacking energy: -269.630 Base-Backbone interact. energy: 0.190 local terms energy: -294.948835 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1398.199537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.199537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.674323 (E_RNA) where: Base-Base interactions energy: -989.374 where: short stacking energy: -419.234 Base-Backbone interact. energy: -2.726 local terms energy: -407.574909 where: bonds (distance) C4'-P energy: -70.865 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -62.967 tors. eta vs tors. theta energy: -125.091 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1387.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.001998 (E_RNA) where: Base-Base interactions energy: -987.728 where: short stacking energy: -412.579 Base-Backbone interact. energy: -2.069 local terms energy: -400.205357 where: bonds (distance) C4'-P energy: -74.237 bonds (distance) P-C4' energy: -81.895 flat angles C4'-P-C4' energy: -87.666 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -102.326 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1309.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.264781 (E_RNA) where: Base-Base interactions energy: -930.143 where: short stacking energy: -381.304 Base-Backbone interact. energy: -1.005 local terms energy: -380.116585 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -71.068 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -109.216 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: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1258.486334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.486334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.493739 (E_RNA) where: Base-Base interactions energy: -892.140 where: short stacking energy: -365.721 Base-Backbone interact. energy: -0.126 local terms energy: -368.228302 where: bonds (distance) C4'-P energy: -71.847 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -98.833 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1214.326048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.326048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.131782 (E_RNA) where: Base-Base interactions energy: -873.407 where: short stacking energy: -370.426 Base-Backbone interact. energy: -1.498 local terms energy: -341.226999 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -103.277 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1156.807451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.807451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.748385 (E_RNA) where: Base-Base interactions energy: -815.910 where: short stacking energy: -344.217 Base-Backbone interact. energy: -0.981 local terms energy: -343.857924 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -92.392 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1105.852244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.373556 (E_RNA) where: Base-Base interactions energy: -776.280 where: short stacking energy: -332.154 Base-Backbone interact. energy: -0.490 local terms energy: -330.603558 where: bonds (distance) C4'-P energy: -67.140 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -72.591 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -77.101 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1102.308631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.308631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.307012 (E_RNA) where: Base-Base interactions energy: -792.728 where: short stacking energy: -301.962 Base-Backbone interact. energy: 1.864 local terms energy: -314.442877 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -67.816 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1013.024748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.024748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.408718 (E_RNA) where: Base-Base interactions energy: -724.454 where: short stacking energy: -290.989 Base-Backbone interact. energy: -0.962 local terms energy: -290.992221 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -66.084 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -931.470660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.470660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.257788 (E_RNA) where: Base-Base interactions energy: -659.637 where: short stacking energy: -265.673 Base-Backbone interact. energy: 0.510 local terms energy: -276.130631 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 3.787 (S_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: 484 Temperature: 0.900000 Total energy: -1427.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.304142 (E_RNA) where: Base-Base interactions energy: -1008.398 where: short stacking energy: -421.367 Base-Backbone interact. energy: -0.880 local terms energy: -421.026421 where: bonds (distance) C4'-P energy: -82.332 bonds (distance) P-C4' energy: -80.528 flat angles C4'-P-C4' energy: -84.121 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -112.548 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1387.627124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.627124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.543909 (E_RNA) where: Base-Base interactions energy: -1000.465 where: short stacking energy: -428.015 Base-Backbone interact. energy: -2.013 local terms energy: -387.065667 where: bonds (distance) C4'-P energy: -62.251 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -114.571 Dist. restrs. and SS energy: 1.917 (S_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: 484 Temperature: 1.000000 Total energy: -1316.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.291147 (E_RNA) where: Base-Base interactions energy: -930.451 where: short stacking energy: -377.807 Base-Backbone interact. energy: -2.813 local terms energy: -385.027091 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -76.740 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -56.197 tors. eta vs tors. theta energy: -100.852 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1255.355128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.355128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.123403 (E_RNA) where: Base-Base interactions energy: -893.124 where: short stacking energy: -356.901 Base-Backbone interact. energy: -4.088 local terms energy: -359.911600 where: bonds (distance) C4'-P energy: -58.689 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -81.849 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -97.728 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1178.808969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.808969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.893866 (E_RNA) where: Base-Base interactions energy: -829.177 where: short stacking energy: -359.562 Base-Backbone interact. energy: -3.365 local terms energy: -347.351018 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -82.278 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -96.060 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1164.065761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.065761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.780163 (E_RNA) where: Base-Base interactions energy: -812.857 where: short stacking energy: -329.393 Base-Backbone interact. energy: 2.970 local terms energy: -356.892961 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -81.691 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -82.461 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1127.123849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.123849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.536096 (E_RNA) where: Base-Base interactions energy: -781.358 where: short stacking energy: -315.508 Base-Backbone interact. energy: -0.053 local terms energy: -348.125139 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -80.524 flat angles C4'-P-C4' energy: -71.143 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -89.062 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: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1064.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.019997 (E_RNA) where: Base-Base interactions energy: -741.591 where: short stacking energy: -300.355 Base-Backbone interact. energy: 2.465 local terms energy: -327.894224 where: bonds (distance) C4'-P energy: -73.801 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 3.005 (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: 484 Temperature: 1.300000 Total energy: -999.139770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.139770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.239611 (E_RNA) where: Base-Base interactions energy: -699.994 where: short stacking energy: -289.293 Base-Backbone interact. energy: 1.216 local terms energy: -303.461107 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -73.604 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: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -976.304598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.304598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.333623 (E_RNA) where: Base-Base interactions energy: -699.752 where: short stacking energy: -271.217 Base-Backbone interact. energy: -0.790 local terms energy: -278.792042 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 3.029 (S_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: 485 Temperature: 0.900000 Total energy: -1420.651297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.651297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.906498 (E_RNA) where: Base-Base interactions energy: -1019.350 where: short stacking energy: -410.965 Base-Backbone interact. energy: -2.232 local terms energy: -401.324908 where: bonds (distance) C4'-P energy: -77.824 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -102.877 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1360.972455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.972455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.847061 (E_RNA) where: Base-Base interactions energy: -968.347 where: short stacking energy: -426.336 Base-Backbone interact. energy: -0.927 local terms energy: -392.572679 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -72.793 flat angles C4'-P-C4' energy: -88.493 flat angles P-C4'-P energy: -55.990 tors. eta vs tors. theta energy: -110.129 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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1304.209996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.209996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.161765 (E_RNA) where: Base-Base interactions energy: -932.455 where: short stacking energy: -397.900 Base-Backbone interact. energy: -0.014 local terms energy: -373.693455 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -108.656 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1285.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.709809 (E_RNA) where: Base-Base interactions energy: -911.593 where: short stacking energy: -391.326 Base-Backbone interact. energy: -1.071 local terms energy: -375.046360 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -71.682 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -107.060 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1135.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.852900 (E_RNA) where: Base-Base interactions energy: -792.356 where: short stacking energy: -335.625 Base-Backbone interact. energy: -0.473 local terms energy: -344.023203 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -83.448 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -86.137 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1151.886214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.886214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.213166 (E_RNA) where: Base-Base interactions energy: -813.227 where: short stacking energy: -334.322 Base-Backbone interact. energy: 0.852 local terms energy: -341.838129 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -73.464 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -91.587 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1122.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.894979 (E_RNA) where: Base-Base interactions energy: -778.908 where: short stacking energy: -324.664 Base-Backbone interact. energy: -0.672 local terms energy: -345.314650 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -86.812 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 2.681 (S_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: 485 Temperature: 1.250000 Total energy: -1028.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.924669 (E_RNA) where: Base-Base interactions energy: -723.355 where: short stacking energy: -303.295 Base-Backbone interact. energy: -0.651 local terms energy: -304.918943 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -63.291 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -49.420 tors. eta vs tors. theta energy: -69.073 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -986.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.667377 (E_RNA) where: Base-Base interactions energy: -695.284 where: short stacking energy: -285.358 Base-Backbone interact. energy: -1.190 local terms energy: -292.192907 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -58.724 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -942.159794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.159794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.895571 (E_RNA) where: Base-Base interactions energy: -658.617 where: short stacking energy: -256.038 Base-Backbone interact. energy: -1.040 local terms energy: -286.238149 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -60.319 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1421.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.727141 (E_RNA) where: Base-Base interactions energy: -1024.707 where: short stacking energy: -429.164 Base-Backbone interact. energy: -1.573 local terms energy: -397.447771 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -75.977 flat angles C4'-P-C4' energy: -85.335 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -109.755 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1361.456820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.340078 (E_RNA) where: Base-Base interactions energy: -956.269 where: short stacking energy: -403.118 Base-Backbone interact. energy: -0.692 local terms energy: -406.378878 where: bonds (distance) C4'-P energy: -77.264 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -115.502 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1287.286309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.286309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.464737 (E_RNA) where: Base-Base interactions energy: -890.745 where: short stacking energy: -374.038 Base-Backbone interact. energy: -2.385 local terms energy: -396.334194 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -72.797 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -103.957 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1252.986117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.986117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.534210 (E_RNA) where: Base-Base interactions energy: -863.472 where: short stacking energy: -370.046 Base-Backbone interact. energy: -0.412 local terms energy: -392.650478 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -104.087 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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1202.234573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.234573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.867744 (E_RNA) where: Base-Base interactions energy: -839.244 where: short stacking energy: -366.641 Base-Backbone interact. energy: -1.458 local terms energy: -365.165510 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -71.125 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -98.810 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1117.545190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.545190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.901470 (E_RNA) where: Base-Base interactions energy: -790.714 where: short stacking energy: -342.025 Base-Backbone interact. energy: -0.101 local terms energy: -329.086673 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -95.546 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1134.844539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.844539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.932541 (E_RNA) where: Base-Base interactions energy: -806.508 where: short stacking energy: -336.305 Base-Backbone interact. energy: 0.201 local terms energy: -331.626003 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -72.224 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -84.286 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1034.857397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.857397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.040857 (E_RNA) where: Base-Base interactions energy: -746.242 where: short stacking energy: -312.838 Base-Backbone interact. energy: 1.405 local terms energy: -291.204568 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -79.052 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1037.280197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.280197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.819806 (E_RNA) where: Base-Base interactions energy: -727.757 where: short stacking energy: -307.397 Base-Backbone interact. energy: 0.148 local terms energy: -311.210702 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -75.044 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -945.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.965504 (E_RNA) where: Base-Base interactions energy: -657.617 where: short stacking energy: -272.001 Base-Backbone interact. energy: -0.333 local terms energy: -290.016068 where: bonds (distance) C4'-P energy: -66.129 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 2.532 (S_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: 487 Temperature: 0.900000 Total energy: -1431.019875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.169645 (E_RNA) where: Base-Base interactions energy: -1017.455 where: short stacking energy: -428.463 Base-Backbone interact. energy: -1.648 local terms energy: -415.066514 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -75.343 flat angles C4'-P-C4' energy: -88.132 flat angles P-C4'-P energy: -60.804 tors. eta vs tors. theta energy: -116.263 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1369.061153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.061153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.428210 (E_RNA) where: Base-Base interactions energy: -974.227 where: short stacking energy: -409.328 Base-Backbone interact. energy: -2.220 local terms energy: -393.981883 where: bonds (distance) C4'-P energy: -75.833 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -109.069 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1271.049985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.049985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.893191 (E_RNA) where: Base-Base interactions energy: -889.020 where: short stacking energy: -358.977 Base-Backbone interact. energy: -2.683 local terms energy: -381.190487 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -87.017 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -103.101 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1252.922950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.922950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.856774 (E_RNA) where: Base-Base interactions energy: -880.531 where: short stacking energy: -380.131 Base-Backbone interact. energy: 0.551 local terms energy: -374.876420 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -67.858 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -103.863 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1174.706401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.706401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.170884 (E_RNA) where: Base-Base interactions energy: -814.370 where: short stacking energy: -360.635 Base-Backbone interact. energy: -1.123 local terms energy: -362.677988 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -70.552 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -99.734 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1134.432794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.432794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.012903 (E_RNA) where: Base-Base interactions energy: -816.034 where: short stacking energy: -323.266 Base-Backbone interact. energy: -0.502 local terms energy: -320.476899 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -71.813 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -83.456 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1083.220354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.220354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.043462 (E_RNA) where: Base-Base interactions energy: -754.882 where: short stacking energy: -302.951 Base-Backbone interact. energy: -1.845 local terms energy: -329.316476 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -74.360 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1052.993390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.993390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.985416 (E_RNA) where: Base-Base interactions energy: -737.273 where: short stacking energy: -314.916 Base-Backbone interact. energy: 1.515 local terms energy: -320.227423 where: bonds (distance) C4'-P energy: -64.735 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 2.992 (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: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1002.499156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.499156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.142482 (E_RNA) where: Base-Base interactions energy: -704.240 where: short stacking energy: -289.754 Base-Backbone interact. energy: -2.939 local terms energy: -297.964088 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -67.983 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -915.402920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.402920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.158789 (E_RNA) where: Base-Base interactions energy: -656.569 where: short stacking energy: -252.699 Base-Backbone interact. energy: 0.340 local terms energy: -260.929490 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1419.364843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.364843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.343353 (E_RNA) where: Base-Base interactions energy: -1003.148 where: short stacking energy: -425.442 Base-Backbone interact. energy: -3.034 local terms energy: -416.161580 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -84.197 flat angles P-C4'-P energy: -66.848 tors. eta vs tors. theta energy: -113.644 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1349.306372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.306372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.012560 (E_RNA) where: Base-Base interactions energy: -953.985 where: short stacking energy: -414.293 Base-Backbone interact. energy: -1.872 local terms energy: -395.154862 where: bonds (distance) C4'-P energy: -75.565 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -84.760 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -119.938 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: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1267.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.535552 (E_RNA) where: Base-Base interactions energy: -890.207 where: short stacking energy: -379.904 Base-Backbone interact. energy: -0.172 local terms energy: -380.157216 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -76.556 flat angles C4'-P-C4' energy: -80.955 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -98.906 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1226.153133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.153133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.256019 (E_RNA) where: Base-Base interactions energy: -856.312 where: short stacking energy: -352.425 Base-Backbone interact. energy: 0.223 local terms energy: -372.166179 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -75.175 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -104.818 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1194.146079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.146079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.258932 (E_RNA) where: Base-Base interactions energy: -834.575 where: short stacking energy: -353.014 Base-Backbone interact. energy: -0.952 local terms energy: -360.731588 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -99.042 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1156.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.834113 (E_RNA) where: Base-Base interactions energy: -819.072 where: short stacking energy: -349.261 Base-Backbone interact. energy: -1.261 local terms energy: -338.501428 where: bonds (distance) C4'-P energy: -68.990 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -75.298 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -85.097 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1081.156141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.156141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.112851 (E_RNA) where: Base-Base interactions energy: -741.830 where: short stacking energy: -310.590 Base-Backbone interact. energy: -2.090 local terms energy: -339.192840 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -67.234 flat angles C4'-P-C4' energy: -75.705 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -89.094 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1040.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.364946 (E_RNA) where: Base-Base interactions energy: -732.950 where: short stacking energy: -290.311 Base-Backbone interact. energy: -2.110 local terms energy: -307.305115 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -78.962 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1001.123490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.123490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.995774 (E_RNA) where: Base-Base interactions energy: -711.531 where: short stacking energy: -284.310 Base-Backbone interact. energy: 0.180 local terms energy: -291.644751 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -75.597 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -57.256 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -953.170291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.170291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.505771 (E_RNA) where: Base-Base interactions energy: -672.256 where: short stacking energy: -287.674 Base-Backbone interact. energy: 1.388 local terms energy: -284.636988 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1400.971623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.971623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.374044 (E_RNA) where: Base-Base interactions energy: -1014.793 where: short stacking energy: -420.781 Base-Backbone interact. energy: -1.955 local terms energy: -386.626541 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -77.179 flat angles C4'-P-C4' energy: -77.793 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -111.398 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1339.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.937150 (E_RNA) where: Base-Base interactions energy: -944.841 where: short stacking energy: -405.975 Base-Backbone interact. energy: -2.265 local terms energy: -393.830930 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -59.277 tors. eta vs tors. theta energy: -114.796 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1304.816055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.816055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.800819 (E_RNA) where: Base-Base interactions energy: -929.235 where: short stacking energy: -374.050 Base-Backbone interact. energy: -5.034 local terms energy: -371.531511 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -84.391 flat angles P-C4'-P energy: -46.304 tors. eta vs tors. theta energy: -100.571 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1266.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.225448 (E_RNA) where: Base-Base interactions energy: -918.828 where: short stacking energy: -373.802 Base-Backbone interact. energy: -0.813 local terms energy: -347.584044 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -74.725 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -98.668 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1195.505860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.505860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.628948 (E_RNA) where: Base-Base interactions energy: -837.017 where: short stacking energy: -359.469 Base-Backbone interact. energy: 1.193 local terms energy: -362.804381 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -73.296 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -97.620 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1137.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.523792 (E_RNA) where: Base-Base interactions energy: -787.909 where: short stacking energy: -326.560 Base-Backbone interact. energy: 0.801 local terms energy: -354.416170 where: bonds (distance) C4'-P energy: -63.939 bonds (distance) P-C4' energy: -79.468 flat angles C4'-P-C4' energy: -80.689 flat angles P-C4'-P energy: -45.470 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1104.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.625926 (E_RNA) where: Base-Base interactions energy: -755.381 where: short stacking energy: -312.330 Base-Backbone interact. energy: -0.915 local terms energy: -349.329344 where: bonds (distance) C4'-P energy: -70.914 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -74.238 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1066.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.977958 (E_RNA) where: Base-Base interactions energy: -761.788 where: short stacking energy: -303.126 Base-Backbone interact. energy: -2.733 local terms energy: -303.457218 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -65.981 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -66.636 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1005.180691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.180691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.327905 (E_RNA) where: Base-Base interactions energy: -703.356 where: short stacking energy: -292.865 Base-Backbone interact. energy: -1.049 local terms energy: -301.922923 where: bonds (distance) C4'-P energy: -67.906 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -74.334 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1000.950072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.950072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.793572 (E_RNA) where: Base-Base interactions energy: -701.925 where: short stacking energy: -281.699 Base-Backbone interact. energy: 2.544 local terms energy: -303.412728 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -51.087 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1391.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.498192 (E_RNA) where: Base-Base interactions energy: -997.694 where: short stacking energy: -412.324 Base-Backbone interact. energy: -1.735 local terms energy: -395.068843 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -70.604 flat angles C4'-P-C4' energy: -86.032 flat angles P-C4'-P energy: -58.101 tors. eta vs tors. theta energy: -109.189 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1340.021709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.021709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.954741 (E_RNA) where: Base-Base interactions energy: -950.557 where: short stacking energy: -409.214 Base-Backbone interact. energy: -1.347 local terms energy: -389.049989 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -71.568 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -116.064 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1314.396780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.396780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.207605 (E_RNA) where: Base-Base interactions energy: -921.013 where: short stacking energy: -378.968 Base-Backbone interact. energy: 1.094 local terms energy: -396.288317 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -92.638 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -106.088 Dist. restrs. and SS energy: 1.811 (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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1272.749738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.749738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.718257 (E_RNA) where: Base-Base interactions energy: -910.240 where: short stacking energy: -383.545 Base-Backbone interact. energy: 1.817 local terms energy: -365.295022 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -102.589 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1177.121693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.121693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.935759 (E_RNA) where: Base-Base interactions energy: -830.234 where: short stacking energy: -353.484 Base-Backbone interact. energy: 2.734 local terms energy: -353.435139 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -91.311 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1153.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.023429 (E_RNA) where: Base-Base interactions energy: -816.719 where: short stacking energy: -316.625 Base-Backbone interact. energy: -2.615 local terms energy: -336.688788 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -55.956 tors. eta vs tors. theta energy: -80.899 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: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1127.114209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.114209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.825490 (E_RNA) where: Base-Base interactions energy: -783.043 where: short stacking energy: -338.738 Base-Backbone interact. energy: -1.129 local terms energy: -343.653728 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -92.689 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1050.305994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.305994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.793168 (E_RNA) where: Base-Base interactions energy: -732.487 where: short stacking energy: -299.411 Base-Backbone interact. energy: -1.064 local terms energy: -319.241424 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -74.098 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: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1009.714189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.714189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.594670 (E_RNA) where: Base-Base interactions energy: -734.583 where: short stacking energy: -286.367 Base-Backbone interact. energy: 0.099 local terms energy: -278.110570 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -70.977 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1012.349830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.349830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.668211 (E_RNA) where: Base-Base interactions energy: -701.299 where: short stacking energy: -281.429 Base-Backbone interact. energy: -0.629 local terms energy: -311.740340 where: bonds (distance) C4'-P energy: -59.449 bonds (distance) P-C4' energy: -76.917 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -65.872 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1393.826848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.826848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.993944 (E_RNA) where: Base-Base interactions energy: -993.595 where: short stacking energy: -413.791 Base-Backbone interact. energy: -0.956 local terms energy: -402.443859 where: bonds (distance) C4'-P energy: -78.080 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -79.895 flat angles P-C4'-P energy: -54.003 tors. eta vs tors. theta energy: -106.383 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1348.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.951311 (E_RNA) where: Base-Base interactions energy: -945.017 where: short stacking energy: -407.325 Base-Backbone interact. energy: -2.061 local terms energy: -402.873824 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -78.941 flat angles C4'-P-C4' energy: -81.537 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -119.787 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1283.380354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.380354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.606487 (E_RNA) where: Base-Base interactions energy: -898.877 where: short stacking energy: -356.333 Base-Backbone interact. energy: -0.125 local terms energy: -385.605426 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -55.103 tors. eta vs tors. theta energy: -97.118 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1275.935206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.935206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.968323 (E_RNA) where: Base-Base interactions energy: -907.054 where: short stacking energy: -379.897 Base-Backbone interact. energy: -3.416 local terms energy: -367.498532 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -106.742 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1185.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.932908 (E_RNA) where: Base-Base interactions energy: -844.006 where: short stacking energy: -333.812 Base-Backbone interact. energy: -0.959 local terms energy: -343.967261 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -89.397 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1130.490989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.490989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.977054 (E_RNA) where: Base-Base interactions energy: -800.484 where: short stacking energy: -323.054 Base-Backbone interact. energy: -2.354 local terms energy: -331.139377 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. 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: -1093.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.970110 (E_RNA) where: Base-Base interactions energy: -762.797 where: short stacking energy: -316.546 Base-Backbone interact. energy: -2.123 local terms energy: -330.049517 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1055.543618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.094718 (E_RNA) where: Base-Base interactions energy: -744.969 where: short stacking energy: -299.036 Base-Backbone interact. energy: 2.658 local terms energy: -316.783969 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -78.456 Dist. restrs. and SS energy: 3.551 (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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -979.831419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.831419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.778397 (E_RNA) where: Base-Base interactions energy: -684.366 where: short stacking energy: -277.014 Base-Backbone interact. energy: -0.110 local terms energy: -298.301501 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -71.742 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -940.859867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.859867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.940135 (E_RNA) where: Base-Base interactions energy: -655.471 where: short stacking energy: -269.186 Base-Backbone interact. energy: 0.017 local terms energy: -288.486272 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -66.543 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1410.213612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.213612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.681208 (E_RNA) where: Base-Base interactions energy: -998.552 where: short stacking energy: -411.362 Base-Backbone interact. energy: -6.659 local terms energy: -407.469608 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -75.424 flat angles C4'-P-C4' energy: -87.980 flat angles P-C4'-P energy: -60.031 tors. eta vs tors. theta energy: -112.183 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: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1356.946659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.946659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.437590 (E_RNA) where: Base-Base interactions energy: -949.853 where: short stacking energy: -405.259 Base-Backbone interact. energy: 2.241 local terms energy: -411.825159 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -76.861 flat angles C4'-P-C4' energy: -87.461 flat angles P-C4'-P energy: -60.228 tors. eta vs tors. theta energy: -117.710 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1333.996911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.996911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.593186 (E_RNA) where: Base-Base interactions energy: -949.566 where: short stacking energy: -401.747 Base-Backbone interact. energy: -2.102 local terms energy: -383.924846 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -104.465 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1300.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.811874 (E_RNA) where: Base-Base interactions energy: -919.845 where: short stacking energy: -390.529 Base-Backbone interact. energy: -1.239 local terms energy: -382.727994 where: bonds (distance) C4'-P energy: -73.881 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1200.589441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.589441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.751113 (E_RNA) where: Base-Base interactions energy: -836.442 where: short stacking energy: -351.890 Base-Backbone interact. energy: -1.216 local terms energy: -367.093341 where: bonds (distance) C4'-P energy: -67.996 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -98.300 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1184.212584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.521085 (E_RNA) where: Base-Base interactions energy: -843.908 where: short stacking energy: -343.375 Base-Backbone interact. energy: -2.866 local terms energy: -340.747792 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -79.274 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -85.121 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1103.676582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.676582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.057189 (E_RNA) where: Base-Base interactions energy: -789.275 where: short stacking energy: -323.521 Base-Backbone interact. energy: -1.741 local terms energy: -318.041106 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -70.203 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1056.259543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.259543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.780903 (E_RNA) where: Base-Base interactions energy: -742.673 where: short stacking energy: -308.059 Base-Backbone interact. energy: 0.318 local terms energy: -315.426029 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -966.386213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.386213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.956514 (E_RNA) where: Base-Base interactions energy: -680.649 where: short stacking energy: -281.242 Base-Backbone interact. energy: -1.749 local terms energy: -285.558318 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -65.549 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -973.624335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.011599 (E_RNA) where: Base-Base interactions energy: -700.359 where: short stacking energy: -259.867 Base-Backbone interact. energy: -2.460 local terms energy: -272.192935 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -62.254 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1426.832009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.832009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.983645 (E_RNA) where: Base-Base interactions energy: -1018.710 where: short stacking energy: -419.589 Base-Backbone interact. energy: -1.916 local terms energy: -408.357612 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -80.864 flat angles C4'-P-C4' energy: -89.267 flat angles P-C4'-P energy: -60.777 tors. eta vs tors. theta energy: -105.545 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1322.794088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.794088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.411043 (E_RNA) where: Base-Base interactions energy: -925.883 where: short stacking energy: -393.903 Base-Backbone interact. energy: -1.702 local terms energy: -396.825301 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -75.983 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -107.406 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1327.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.958525 (E_RNA) where: Base-Base interactions energy: -939.450 where: short stacking energy: -392.106 Base-Backbone interact. energy: -0.599 local terms energy: -388.910082 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -88.311 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -114.390 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: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1265.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.680000 (E_RNA) where: Base-Base interactions energy: -880.020 where: short stacking energy: -367.237 Base-Backbone interact. energy: -1.487 local terms energy: -385.172651 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -80.798 flat angles C4'-P-C4' energy: -82.577 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -98.245 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1190.606520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.606520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.067860 (E_RNA) where: Base-Base interactions energy: -866.778 where: short stacking energy: -370.976 Base-Backbone interact. energy: -2.434 local terms energy: -323.855143 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -99.057 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1169.095175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.095175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.985775 (E_RNA) where: Base-Base interactions energy: -856.783 where: short stacking energy: -359.959 Base-Backbone interact. energy: 0.598 local terms energy: -315.801499 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -92.023 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1101.271743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.271743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.904128 (E_RNA) where: Base-Base interactions energy: -786.322 where: short stacking energy: -316.656 Base-Backbone interact. energy: -0.942 local terms energy: -317.640109 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -87.079 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1079.904692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.904692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.597236 (E_RNA) where: Base-Base interactions energy: -758.551 where: short stacking energy: -336.641 Base-Backbone interact. energy: 4.113 local terms energy: -327.159239 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1011.086715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.086715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.914540 (E_RNA) where: Base-Base interactions energy: -694.643 where: short stacking energy: -272.097 Base-Backbone interact. energy: 0.863 local terms energy: -319.134141 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -71.655 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -959.019850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.019850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.605780 (E_RNA) where: Base-Base interactions energy: -671.798 where: short stacking energy: -282.349 Base-Backbone interact. energy: 1.778 local terms energy: -290.585444 where: bonds (distance) C4'-P energy: -69.905 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -74.240 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1414.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.673567 (E_RNA) where: Base-Base interactions energy: -1007.423 where: short stacking energy: -415.053 Base-Backbone interact. energy: -2.076 local terms energy: -407.174380 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -77.355 flat angles C4'-P-C4' energy: -92.838 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -109.084 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1334.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.785682 (E_RNA) where: Base-Base interactions energy: -948.133 where: short stacking energy: -406.698 Base-Backbone interact. energy: -2.154 local terms energy: -385.498737 where: bonds (distance) C4'-P energy: -66.647 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -87.464 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -114.316 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1297.721722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.721722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.941334 (E_RNA) where: Base-Base interactions energy: -929.071 where: short stacking energy: -388.313 Base-Backbone interact. energy: 0.042 local terms energy: -369.912366 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -96.984 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1273.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.019998 (E_RNA) where: Base-Base interactions energy: -900.921 where: short stacking energy: -379.995 Base-Backbone interact. energy: -1.684 local terms energy: -372.415320 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -87.776 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -107.111 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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1199.326118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.326118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.794941 (E_RNA) where: Base-Base interactions energy: -847.084 where: short stacking energy: -364.836 Base-Backbone interact. energy: -0.854 local terms energy: -354.857153 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -79.727 flat angles P-C4'-P energy: -56.271 tors. eta vs tors. theta energy: -94.991 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: 494 Temperature: 1.150000 Total energy: -1141.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.677797 (E_RNA) where: Base-Base interactions energy: -824.446 where: short stacking energy: -337.282 Base-Backbone interact. energy: 2.166 local terms energy: -323.398263 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -93.296 Dist. restrs. and SS energy: 4.122 (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: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1080.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.684284 (E_RNA) where: Base-Base interactions energy: -758.489 where: short stacking energy: -308.827 Base-Backbone interact. energy: 0.799 local terms energy: -323.994272 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1062.375688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.375688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.232424 (E_RNA) where: Base-Base interactions energy: -747.140 where: short stacking energy: -316.950 Base-Backbone interact. energy: 4.968 local terms energy: -323.060970 where: bonds (distance) C4'-P energy: -60.747 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -74.334 Dist. restrs. and SS energy: 2.857 (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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1015.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.647052 (E_RNA) where: Base-Base interactions energy: -693.056 where: short stacking energy: -292.432 Base-Backbone interact. energy: -2.168 local terms energy: -324.423269 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -63.428 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -56.390 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -948.098754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.098754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.417666 (E_RNA) where: Base-Base interactions energy: -662.967 where: short stacking energy: -266.774 Base-Backbone interact. energy: -1.297 local terms energy: -285.153512 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -69.282 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1411.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.943438 (E_RNA) where: Base-Base interactions energy: -1013.604 where: short stacking energy: -425.075 Base-Backbone interact. energy: 0.222 local terms energy: -400.561079 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -79.951 flat angles C4'-P-C4' energy: -84.584 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -108.670 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: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1345.276374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.276374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.109321 (E_RNA) where: Base-Base interactions energy: -953.907 where: short stacking energy: -400.925 Base-Backbone interact. energy: -3.757 local terms energy: -389.445504 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -114.674 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: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1293.341201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.341201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.869975 (E_RNA) where: Base-Base interactions energy: -920.910 where: short stacking energy: -380.589 Base-Backbone interact. energy: 0.073 local terms energy: -374.032315 where: bonds (distance) C4'-P energy: -76.696 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -102.329 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: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1269.547214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.547214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.239257 (E_RNA) where: Base-Base interactions energy: -901.031 where: short stacking energy: -378.736 Base-Backbone interact. energy: 3.701 local terms energy: -373.909166 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -99.035 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1179.640666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.640666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.350928 (E_RNA) where: Base-Base interactions energy: -814.149 where: short stacking energy: -336.551 Base-Backbone interact. energy: -1.148 local terms energy: -367.054752 where: bonds (distance) C4'-P energy: -66.782 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -85.239 flat angles P-C4'-P energy: -52.872 tors. eta vs tors. theta energy: -89.395 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1143.906925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.906925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.301549 (E_RNA) where: Base-Base interactions energy: -822.529 where: short stacking energy: -335.979 Base-Backbone interact. energy: -2.444 local terms energy: -322.329204 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -84.467 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: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1106.772441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.772441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.152086 (E_RNA) where: Base-Base interactions energy: -785.461 where: short stacking energy: -324.440 Base-Backbone interact. energy: -1.004 local terms energy: -323.687333 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -79.500 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -79.620 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: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1029.582227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.582227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.115329 (E_RNA) where: Base-Base interactions energy: -713.825 where: short stacking energy: -281.434 Base-Backbone interact. energy: 2.226 local terms energy: -320.516201 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -73.929 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -81.798 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: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -984.460938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.460938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.638014 (E_RNA) where: Base-Base interactions energy: -690.293 where: short stacking energy: -276.406 Base-Backbone interact. energy: -1.698 local terms energy: -294.647523 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -68.790 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: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -951.020594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.020594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.765543 (E_RNA) where: Base-Base interactions energy: -652.226 where: short stacking energy: -270.909 Base-Backbone interact. energy: -1.199 local terms energy: -300.339902 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -64.839 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1409.487273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.487273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.142048 (E_RNA) where: Base-Base interactions energy: -1007.986 where: short stacking energy: -402.739 Base-Backbone interact. energy: -2.589 local terms energy: -401.567103 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -89.279 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -109.111 Dist. restrs. and SS energy: 2.655 (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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1324.853291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.853291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.890164 (E_RNA) where: Base-Base interactions energy: -936.096 where: short stacking energy: -391.498 Base-Backbone interact. energy: -1.022 local terms energy: -389.772551 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -83.512 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -106.554 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1308.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.861079 (E_RNA) where: Base-Base interactions energy: -934.680 where: short stacking energy: -375.367 Base-Backbone interact. energy: -3.057 local terms energy: -372.123905 where: bonds (distance) C4'-P energy: -74.418 bonds (distance) P-C4' energy: -67.959 flat angles C4'-P-C4' energy: -80.063 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -98.005 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: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1263.230269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.230269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.054244 (E_RNA) where: Base-Base interactions energy: -910.052 where: short stacking energy: -365.301 Base-Backbone interact. energy: -0.411 local terms energy: -354.590925 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -100.077 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1176.616676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.616676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.728671 (E_RNA) where: Base-Base interactions energy: -817.060 where: short stacking energy: -332.152 Base-Backbone interact. energy: -0.657 local terms energy: -362.011848 where: bonds (distance) C4'-P energy: -72.534 bonds (distance) P-C4' energy: -69.778 flat angles C4'-P-C4' energy: -78.604 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -98.380 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1155.620699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.620699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.982670 (E_RNA) where: Base-Base interactions energy: -812.716 where: short stacking energy: -333.685 Base-Backbone interact. energy: -3.147 local terms energy: -343.119275 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -72.721 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1099.581102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.581102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.735015 (E_RNA) where: Base-Base interactions energy: -781.078 where: short stacking energy: -315.683 Base-Backbone interact. energy: -0.847 local terms energy: -319.810038 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -76.908 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -70.340 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1092.163757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.163757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.992500 (E_RNA) where: Base-Base interactions energy: -785.943 where: short stacking energy: -314.715 Base-Backbone interact. energy: 0.173 local terms energy: -309.222147 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -996.744739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.744739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.920758 (E_RNA) where: Base-Base interactions energy: -700.548 where: short stacking energy: -284.177 Base-Backbone interact. energy: -1.969 local terms energy: -296.404538 where: bonds (distance) C4'-P energy: -63.195 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -72.585 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -932.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.000812 (E_RNA) where: Base-Base interactions energy: -676.512 where: short stacking energy: -250.839 Base-Backbone interact. energy: -2.082 local terms energy: -255.406903 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1376.280134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.280134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.970856 (E_RNA) where: Base-Base interactions energy: -990.313 where: short stacking energy: -400.675 Base-Backbone interact. energy: -1.590 local terms energy: -387.067699 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -75.203 flat angles C4'-P-C4' energy: -82.413 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -106.351 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: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1349.905174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.905174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.274733 (E_RNA) where: Base-Base interactions energy: -950.710 where: short stacking energy: -396.413 Base-Backbone interact. energy: -2.803 local terms energy: -397.761890 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -84.201 flat angles C4'-P-C4' energy: -81.640 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -111.825 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1294.986242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.986242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.370736 (E_RNA) where: Base-Base interactions energy: -935.964 where: short stacking energy: -389.323 Base-Backbone interact. energy: -2.064 local terms energy: -359.342965 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -95.240 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: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1242.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.344190 (E_RNA) where: Base-Base interactions energy: -884.713 where: short stacking energy: -355.048 Base-Backbone interact. energy: 2.544 local terms energy: -361.175038 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -71.073 flat angles C4'-P-C4' energy: -75.127 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1167.907163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.907163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.533823 (E_RNA) where: Base-Base interactions energy: -824.060 where: short stacking energy: -329.291 Base-Backbone interact. energy: -1.258 local terms energy: -345.216018 where: bonds (distance) C4'-P energy: -64.751 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -84.686 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -78.089 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1134.173926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.869135 (E_RNA) where: Base-Base interactions energy: -817.443 where: short stacking energy: -321.567 Base-Backbone interact. energy: -1.611 local terms energy: -316.814766 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -62.490 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -79.087 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1150.937437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.937437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.618367 (E_RNA) where: Base-Base interactions energy: -825.156 where: short stacking energy: -338.508 Base-Backbone interact. energy: -2.190 local terms energy: -327.272056 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -84.822 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -991.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.048100 (E_RNA) where: Base-Base interactions energy: -690.873 where: short stacking energy: -260.961 Base-Backbone interact. energy: -1.288 local terms energy: -301.887433 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -68.857 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1044.340939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.340939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.873504 (E_RNA) where: Base-Base interactions energy: -737.996 where: short stacking energy: -287.008 Base-Backbone interact. energy: -2.481 local terms energy: -307.397086 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -69.343 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. 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: -965.518715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.518715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.776434 (E_RNA) where: Base-Base interactions energy: -689.215 where: short stacking energy: -276.973 Base-Backbone interact. energy: 0.555 local terms energy: -278.116303 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1402.595952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.595952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.697128 (E_RNA) where: Base-Base interactions energy: -991.113 where: short stacking energy: -402.821 Base-Backbone interact. energy: -5.900 local terms energy: -407.683656 where: bonds (distance) C4'-P energy: -75.734 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -55.519 tors. eta vs tors. theta energy: -108.284 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: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1353.690179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.690179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.015338 (E_RNA) where: Base-Base interactions energy: -953.691 where: short stacking energy: -403.196 Base-Backbone interact. energy: -2.195 local terms energy: -399.129625 where: bonds (distance) C4'-P energy: -79.818 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -114.823 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1323.326649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.326649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.018455 (E_RNA) where: Base-Base interactions energy: -935.261 where: short stacking energy: -389.342 Base-Backbone interact. energy: -2.889 local terms energy: -386.868009 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -108.596 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: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1265.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.604785 (E_RNA) where: Base-Base interactions energy: -889.384 where: short stacking energy: -379.373 Base-Backbone interact. energy: -2.813 local terms energy: -375.407592 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -82.080 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -104.523 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: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1177.098314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.098314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.359201 (E_RNA) where: Base-Base interactions energy: -830.781 where: short stacking energy: -335.207 Base-Backbone interact. energy: 2.235 local terms energy: -352.813058 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -92.947 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1136.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.375222 (E_RNA) where: Base-Base interactions energy: -812.073 where: short stacking energy: -328.012 Base-Backbone interact. energy: -0.026 local terms energy: -325.275777 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -80.985 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -93.438 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1125.708190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.708190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.094879 (E_RNA) where: Base-Base interactions energy: -795.566 where: short stacking energy: -324.178 Base-Backbone interact. energy: -0.919 local terms energy: -332.610482 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -90.567 Dist. restrs. and SS energy: 3.387 (S_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: 498 Temperature: 1.250000 Total energy: -1047.102618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.102618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.513882 (E_RNA) where: Base-Base interactions energy: -738.682 where: short stacking energy: -312.445 Base-Backbone interact. energy: 0.180 local terms energy: -312.012239 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -80.093 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1035.698666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.698666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.968361 (E_RNA) where: Base-Base interactions energy: -725.296 where: short stacking energy: -277.804 Base-Backbone interact. energy: -1.210 local terms energy: -311.462455 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -68.603 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -965.793917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.793917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.864223 (E_RNA) where: Base-Base interactions energy: -680.541 where: short stacking energy: -265.830 Base-Backbone interact. energy: -0.431 local terms energy: -287.892442 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 3.070 (S_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: 499 Temperature: 0.900000 Total energy: -1394.918341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.918341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.825031 (E_RNA) where: Base-Base interactions energy: -1000.551 where: short stacking energy: -408.894 Base-Backbone interact. energy: -2.540 local terms energy: -393.734535 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -89.315 flat angles C4'-P-C4' energy: -87.548 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -99.758 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1365.467785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.467785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.091987 (E_RNA) where: Base-Base interactions energy: -953.433 where: short stacking energy: -396.687 Base-Backbone interact. energy: -0.025 local terms energy: -413.634507 where: bonds (distance) C4'-P energy: -73.973 bonds (distance) P-C4' energy: -85.964 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -53.841 tors. eta vs tors. theta energy: -115.356 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1313.152143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.152143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.588286 (E_RNA) where: Base-Base interactions energy: -918.093 where: short stacking energy: -389.851 Base-Backbone interact. energy: -0.310 local terms energy: -396.185438 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -111.236 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1239.668800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.839352 (E_RNA) where: Base-Base interactions energy: -872.125 where: short stacking energy: -366.223 Base-Backbone interact. energy: -1.458 local terms energy: -367.255907 where: bonds (distance) C4'-P energy: -65.663 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -73.758 flat angles P-C4'-P energy: -47.797 tors. eta vs tors. theta energy: -113.281 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1155.147136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.147136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.598615 (E_RNA) where: Base-Base interactions energy: -825.513 where: short stacking energy: -333.035 Base-Backbone interact. energy: -2.535 local terms energy: -329.551306 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -88.701 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1188.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.649144 (E_RNA) where: Base-Base interactions energy: -850.106 where: short stacking energy: -347.614 Base-Backbone interact. energy: -1.701 local terms energy: -339.842626 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -95.070 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: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1052.175142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.175142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.938550 (E_RNA) where: Base-Base interactions energy: -746.901 where: short stacking energy: -302.508 Base-Backbone interact. energy: -1.238 local terms energy: -310.798766 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -81.717 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -63.399 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: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1059.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.722376 (E_RNA) where: Base-Base interactions energy: -760.156 where: short stacking energy: -289.612 Base-Backbone interact. energy: 0.471 local terms energy: -303.037640 where: bonds (distance) C4'-P energy: -64.962 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 2.973 (S_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: 499 Temperature: 1.300000 Total energy: -1011.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.158796 (E_RNA) where: Base-Base interactions energy: -700.043 where: short stacking energy: -277.209 Base-Backbone interact. energy: -2.212 local terms energy: -310.903211 where: bonds (distance) C4'-P energy: -70.270 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -70.857 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -964.753139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.753139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.055795 (E_RNA) where: Base-Base interactions energy: -678.803 where: short stacking energy: -276.612 Base-Backbone interact. energy: -1.271 local terms energy: -286.982254 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -67.629 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1400.709430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.709430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.010000 (E_RNA) where: Base-Base interactions energy: -996.762 where: short stacking energy: -398.135 Base-Backbone interact. energy: -1.458 local terms energy: -404.790410 where: bonds (distance) C4'-P energy: -75.581 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -86.381 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -103.739 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: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1345.269859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.269859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.340791 (E_RNA) where: Base-Base interactions energy: -941.907 where: short stacking energy: -405.069 Base-Backbone interact. energy: -1.565 local terms energy: -402.868861 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -85.237 flat angles P-C4'-P energy: -56.554 tors. eta vs tors. theta energy: -110.441 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1307.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.858464 (E_RNA) where: Base-Base interactions energy: -916.846 where: short stacking energy: -388.792 Base-Backbone interact. energy: -2.229 local terms energy: -389.783423 where: bonds (distance) C4'-P energy: -72.360 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -87.713 flat angles P-C4'-P energy: -60.744 tors. eta vs tors. theta energy: -108.038 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: 500 Temperature: 1.050000 Total energy: -1261.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.147785 (E_RNA) where: Base-Base interactions energy: -888.539 where: short stacking energy: -377.710 Base-Backbone interact. energy: -1.228 local terms energy: -373.380609 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -71.702 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -102.687 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1214.572096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.991470 (E_RNA) where: Base-Base interactions energy: -858.496 where: short stacking energy: -342.639 Base-Backbone interact. energy: -0.429 local terms energy: -359.065921 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: 3.419 (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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1176.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.312316 (E_RNA) where: Base-Base interactions energy: -841.428 where: short stacking energy: -340.370 Base-Backbone interact. energy: 0.304 local terms energy: -338.187650 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -81.421 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1105.322472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.322472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.872111 (E_RNA) where: Base-Base interactions energy: -770.566 where: short stacking energy: -304.284 Base-Backbone interact. energy: -0.573 local terms energy: -336.733230 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1082.154699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.154699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.053906 (E_RNA) where: Base-Base interactions energy: -778.476 where: short stacking energy: -318.448 Base-Backbone interact. energy: 0.035 local terms energy: -307.612928 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -50.893 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -984.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.518552 (E_RNA) where: Base-Base interactions energy: -685.849 where: short stacking energy: -281.610 Base-Backbone interact. energy: 0.530 local terms energy: -301.198741 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -71.668 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -932.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.363227 (E_RNA) where: Base-Base interactions energy: -669.544 where: short stacking energy: -283.109 Base-Backbone interact. energy: -1.294 local terms energy: -263.525247 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -63.978 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -69.428 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1403.344599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.344599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.786520 (E_RNA) where: Base-Base interactions energy: -997.958 where: short stacking energy: -409.742 Base-Backbone interact. energy: -2.355 local terms energy: -405.473891 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -108.672 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1366.333504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.784822 (E_RNA) where: Base-Base interactions energy: -967.340 where: short stacking energy: -410.483 Base-Backbone interact. energy: -1.545 local terms energy: -398.900179 where: bonds (distance) C4'-P energy: -69.762 bonds (distance) P-C4' energy: -71.425 flat angles C4'-P-C4' energy: -87.735 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -110.116 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1317.390635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.390635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.638079 (E_RNA) where: Base-Base interactions energy: -904.575 where: short stacking energy: -379.808 Base-Backbone interact. energy: -2.155 local terms energy: -411.908194 where: bonds (distance) C4'-P energy: -75.244 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -81.055 flat angles P-C4'-P energy: -64.419 tors. eta vs tors. theta energy: -117.834 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: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1247.233666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.233666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.254720 (E_RNA) where: Base-Base interactions energy: -889.677 where: short stacking energy: -369.470 Base-Backbone interact. energy: 2.147 local terms energy: -362.724906 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -101.438 Dist. restrs. and SS energy: 3.021 (S_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: 501 Temperature: 1.100000 Total energy: -1204.502189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.502189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.275957 (E_RNA) where: Base-Base interactions energy: -861.569 where: short stacking energy: -355.141 Base-Backbone interact. energy: -2.110 local terms energy: -341.596903 where: bonds (distance) C4'-P energy: -68.089 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -92.621 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1150.441003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.441003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.311428 (E_RNA) where: Base-Base interactions energy: -811.485 where: short stacking energy: -327.222 Base-Backbone interact. energy: -1.757 local terms energy: -340.070013 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -93.597 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1143.296983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.296983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.423875 (E_RNA) where: Base-Base interactions energy: -810.320 where: short stacking energy: -324.594 Base-Backbone interact. energy: -0.216 local terms energy: -335.886988 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -85.201 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1082.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.872749 (E_RNA) where: Base-Base interactions energy: -780.395 where: short stacking energy: -320.635 Base-Backbone interact. energy: -0.258 local terms energy: -306.220151 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -74.353 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -997.292063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.270475 (E_RNA) where: Base-Base interactions energy: -704.476 where: short stacking energy: -293.836 Base-Backbone interact. energy: -0.310 local terms energy: -295.484218 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -72.190 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -972.415215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.415215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.688783 (E_RNA) where: Base-Base interactions energy: -694.518 where: short stacking energy: -302.929 Base-Backbone interact. energy: -0.275 local terms energy: -278.896030 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -67.514 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 49981080 moves confirmed later: 53508992 all moves confirmed: 103490072 percent of confirmed moves: 12.936259 current total energy: -1356.590300 recalc. total energy: -1356.590300 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 53869707 moves confirmed later: 58272300 all moves confirmed: 112142007 percent of confirmed moves: 14.017751 current total energy: -1296.762861 recalc. total energy: -1296.762861 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 54849729 moves confirmed later: 59700580 all moves confirmed: 114550309 percent of confirmed moves: 14.318789 current total energy: -1263.885397 recalc. total energy: -1263.885397 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 66497888 moves confirmed later: 74962175 all moves confirmed: 141460063 percent of confirmed moves: 17.682508 current total energy: -1155.515492 recalc. total energy: -1155.515492 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 58565118 moves confirmed later: 64491382 all moves confirmed: 123056500 percent of confirmed moves: 15.382062 current total energy: -1149.263277 recalc. total energy: -1149.263277 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 72773476 moves confirmed later: 83588085 all moves confirmed: 156361561 percent of confirmed moves: 19.545195 current total energy: -1014.550813 recalc. total energy: -1014.550813 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 76259782 moves confirmed later: 88088280 all moves confirmed: 164348062 percent of confirmed moves: 20.543508 current total energy: -990.702124 recalc. total energy: -990.702124 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 68719150 moves confirmed later: 77962463 all moves confirmed: 146681613 percent of confirmed moves: 18.335202 current total energy: -927.627227 recalc. total energy: -927.627227 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 71799534 moves confirmed later: 82143001 all moves confirmed: 153942535 percent of confirmed moves: 19.242817 current total energy: -916.110421 recalc. total energy: -916.110421 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 56982406 moves confirmed later: 62247581 all moves confirmed: 119229987 percent of confirmed moves: 14.903748 current total energy: -799.976243 recalc. total energy: -799.976243 out arg RESULTS//1/7yr7-c5892150_01 Time of doing 8000000 iterations: 25143.448 seconds