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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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/zd-sk-4f88a5a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/zd-sk-4f88a5a7/inputs/seq.fa: 1 curr_seq: _ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACUAAAAGAGGUGGAAAUUAGGGAGUCCACACGCUUACAGCUUUAGAAGUAGAACACAGCUAAAGUCAAUAGUGAUAGAUACCCAUUGCUAGGGAUAGCAUUGAUAAGGAUAAGAGAUGAGGGGAGUUUCUCUCCCUCCUUUUAGU 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 146 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: 735 n_atoms_counter: 735 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((..(((((..........))))).(((((.................................))))........................................)....(((((..........)))))))))))))_ nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 35, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 34, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 33, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 32, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 122, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 121, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 120, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 119, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 118, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 7, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 6, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 5, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 4, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 3, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 2, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 1, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 0, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 145 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 146.000000 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: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (S_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: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (S_DIST_RNA) chem. 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: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 956.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 956.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502920 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -568.387063 where: bonds (distance) C4'-P energy: -141.850 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -107.197 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1549.028 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -839.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.097923 (E_RNA) where: Base-Base interactions energy: -495.855 where: short stacking energy: -282.560 Base-Backbone interact. energy: -0.455 local terms energy: -410.788080 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -94.534 flat angles C4'-P-C4' energy: -100.028 flat angles P-C4'-P energy: -52.976 tors. eta vs tors. theta energy: -64.806 Dist. restrs. and SS energy: 67.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -747.880162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.880162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.488731 (E_RNA) where: Base-Base interactions energy: -503.337 where: short stacking energy: -281.320 Base-Backbone interact. energy: 1.282 local terms energy: -376.433818 where: bonds (distance) C4'-P energy: -87.815 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 130.609 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -654.985324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.985324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.824722 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -192.099 Base-Backbone interact. energy: -2.968 local terms energy: -353.178358 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -92.260 flat angles C4'-P-C4' energy: -87.217 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 133.839 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -643.290108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.290108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.078696 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -233.146 Base-Backbone interact. energy: -0.482 local terms energy: -346.937170 where: bonds (distance) C4'-P energy: -83.841 bonds (distance) P-C4' energy: -94.677 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 72.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -543.280470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.993509 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -174.515 Base-Backbone interact. energy: -1.740 local terms energy: -342.090738 where: bonds (distance) C4'-P energy: -96.291 bonds (distance) P-C4' energy: -96.450 flat angles C4'-P-C4' energy: -88.172 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 112.713 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -693.698383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.698383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.894710 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -188.672 Base-Backbone interact. energy: -1.741 local terms energy: -316.463751 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -82.755 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 40.196 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -767.165252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.165252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.863289 (E_RNA) where: Base-Base interactions energy: -502.275 where: short stacking energy: -222.163 Base-Backbone interact. energy: 0.386 local terms energy: -311.973629 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -82.296 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -47.581 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 46.698 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -452.824712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.824712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766213 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.349 local terms energy: -265.825312 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 95.942 (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: 2 Temperature: 1.300000 Total energy: -437.188230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.079560 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -128.173 Base-Backbone interact. energy: -1.119 local terms energy: -253.775732 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 68.891 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -437.650577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.508404 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -120.412 Base-Backbone interact. energy: 0.220 local terms energy: -266.987956 where: bonds (distance) C4'-P energy: -74.058 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 55.858 (S_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: -950.181975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.181975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.491574 (E_RNA) where: Base-Base interactions energy: -578.706 where: short stacking energy: -331.994 Base-Backbone interact. energy: -0.851 local terms energy: -416.934442 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -94.335 flat angles C4'-P-C4' energy: -85.506 flat angles P-C4'-P energy: -63.420 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 46.310 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -839.659407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.659407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.246536 (E_RNA) where: Base-Base interactions energy: -533.866 where: short stacking energy: -261.059 Base-Backbone interact. energy: -0.535 local terms energy: -385.846267 where: bonds (distance) C4'-P energy: -74.006 bonds (distance) P-C4' energy: -92.094 flat angles C4'-P-C4' energy: -103.131 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 80.587 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -775.269280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.269280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.413747 (E_RNA) where: Base-Base interactions energy: -524.016 where: short stacking energy: -267.587 Base-Backbone interact. energy: -2.269 local terms energy: -347.128116 where: bonds (distance) C4'-P energy: -75.399 bonds (distance) P-C4' energy: -96.227 flat angles C4'-P-C4' energy: -74.183 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 98.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -786.245848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.245848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.822655 (E_RNA) where: Base-Base interactions energy: -468.303 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.754 local terms energy: -345.766522 where: bonds (distance) C4'-P energy: -78.865 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -80.148 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 28.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -697.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.289897 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -209.717 Base-Backbone interact. energy: -2.184 local terms energy: -310.556642 where: bonds (distance) C4'-P energy: -79.607 bonds (distance) P-C4' energy: -78.236 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 54.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -932.001749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.001749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.754222 (E_RNA) where: Base-Base interactions energy: -606.331 where: short stacking energy: -288.250 Base-Backbone interact. energy: 1.015 local terms energy: -354.438389 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -86.773 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 27.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -776.605402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.605402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.925385 (E_RNA) where: Base-Base interactions energy: -511.190 where: short stacking energy: -194.512 Base-Backbone interact. energy: 0.253 local terms energy: -289.988400 where: bonds (distance) C4'-P energy: -65.157 bonds (distance) P-C4' energy: -79.859 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 24.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -586.987237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.116526 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -167.993 Base-Backbone interact. energy: -3.688 local terms energy: -277.801870 where: bonds (distance) C4'-P energy: -80.587 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -68.779 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 36.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -603.606540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.868130 (E_RNA) where: Base-Base interactions energy: -349.708 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.615 local terms energy: -278.545065 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -81.781 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 25.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -604.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.527910 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -171.159 Base-Backbone interact. energy: -2.051 local terms energy: -223.956539 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -73.829 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 32.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1064.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.858661 (E_RNA) where: Base-Base interactions energy: -686.054 where: short stacking energy: -298.049 Base-Backbone interact. energy: -1.606 local terms energy: -396.198634 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -96.504 flat angles C4'-P-C4' energy: -94.901 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 19.780 (S_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: -924.623803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.513872 (E_RNA) where: Base-Base interactions energy: -584.284 where: short stacking energy: -280.271 Base-Backbone interact. energy: -0.964 local terms energy: -396.266314 where: bonds (distance) C4'-P energy: -84.379 bonds (distance) P-C4' energy: -86.646 flat angles C4'-P-C4' energy: -94.027 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: 56.890 (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: 4 Temperature: 1.000000 Total energy: -969.698171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.698171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.411133 (E_RNA) where: Base-Base interactions energy: -617.036 where: short stacking energy: -287.656 Base-Backbone interact. energy: -2.306 local terms energy: -376.068698 where: bonds (distance) C4'-P energy: -81.963 bonds (distance) P-C4' energy: -89.803 flat angles C4'-P-C4' energy: -78.657 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: 25.713 (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: 4 Temperature: 1.050000 Total energy: -794.646948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.153507 (E_RNA) where: Base-Base interactions energy: -510.322 where: short stacking energy: -246.960 Base-Backbone interact. energy: -2.337 local terms energy: -340.494051 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -84.534 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 58.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1011.798702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.798702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.262588 (E_RNA) where: Base-Base interactions energy: -650.346 where: short stacking energy: -272.380 Base-Backbone interact. energy: -1.311 local terms energy: -375.605276 where: bonds (distance) C4'-P energy: -80.547 bonds (distance) P-C4' energy: -80.172 flat angles C4'-P-C4' energy: -88.045 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 15.464 (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: 4 Temperature: 1.150000 Total energy: -708.552968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.552968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.452026 (E_RNA) where: Base-Base interactions energy: -455.621 where: short stacking energy: -211.533 Base-Backbone interact. energy: 4.106 local terms energy: -296.936829 where: bonds (distance) C4'-P energy: -77.974 bonds (distance) P-C4' energy: -85.008 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 39.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -871.116487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.116487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.292856 (E_RNA) where: Base-Base interactions energy: -580.321 where: short stacking energy: -238.294 Base-Backbone interact. energy: 1.295 local terms energy: -306.266325 where: bonds (distance) C4'-P energy: -64.934 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 14.176 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -617.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.132609 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -165.048 Base-Backbone interact. energy: -3.367 local terms energy: -259.856960 where: bonds (distance) C4'-P energy: -71.035 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 35.495 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -658.324377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.324377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.695198 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -192.418 Base-Backbone interact. energy: 2.914 local terms energy: -270.096646 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 17.371 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -560.118036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100117 (E_RNA) where: Base-Base interactions energy: -328.733 where: short stacking energy: -165.617 Base-Backbone interact. energy: 0.858 local terms energy: -262.224948 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -83.630 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 29.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1128.202526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.202526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.387930 (E_RNA) where: Base-Base interactions energy: -724.065 where: short stacking energy: -326.306 Base-Backbone interact. energy: -2.498 local terms energy: -414.824107 where: bonds (distance) C4'-P energy: -85.868 bonds (distance) P-C4' energy: -97.611 flat angles C4'-P-C4' energy: -94.370 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 13.185 (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: 5 Temperature: 0.950000 Total energy: -1105.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.155667 (E_RNA) where: Base-Base interactions energy: -738.626 where: short stacking energy: -337.678 Base-Backbone interact. energy: -1.470 local terms energy: -388.059965 where: bonds (distance) C4'-P energy: -82.347 bonds (distance) P-C4' energy: -82.600 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: 23.017 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -952.243219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.243219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.787619 (E_RNA) where: Base-Base interactions energy: -627.727 where: short stacking energy: -270.383 Base-Backbone interact. energy: -0.618 local terms energy: -367.442353 where: bonds (distance) C4'-P energy: -81.898 bonds (distance) P-C4' energy: -80.717 flat angles C4'-P-C4' energy: -82.017 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 43.544 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1053.926024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.926024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.444219 (E_RNA) where: Base-Base interactions energy: -680.377 where: short stacking energy: -308.322 Base-Backbone interact. energy: -2.644 local terms energy: -375.423650 where: bonds (distance) C4'-P energy: -77.747 bonds (distance) P-C4' energy: -86.417 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 4.518 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -818.680059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.680059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.724131 (E_RNA) where: Base-Base interactions energy: -540.535 where: short stacking energy: -231.942 Base-Backbone interact. energy: 0.040 local terms energy: -336.228970 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -90.652 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 58.044 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -978.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.324135 (E_RNA) where: Base-Base interactions energy: -644.202 where: short stacking energy: -274.938 Base-Backbone interact. energy: -1.025 local terms energy: -350.097813 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -83.043 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -47.899 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 16.348 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -861.248189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.248189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.463685 (E_RNA) where: Base-Base interactions energy: -539.018 where: short stacking energy: -235.434 Base-Backbone interact. energy: 0.270 local terms energy: -340.715951 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -93.363 flat angles C4'-P-C4' energy: -77.288 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 18.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -803.390769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.390769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.415055 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -234.510 Base-Backbone interact. energy: -2.243 local terms energy: -321.949978 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -84.589 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 7.024 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -646.989510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.989510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.172846 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -157.569 Base-Backbone interact. energy: -2.196 local terms energy: -264.365858 where: bonds (distance) C4'-P energy: -84.324 bonds (distance) P-C4' energy: -73.159 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 44.183 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -707.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.999261 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -179.637 Base-Backbone interact. energy: 0.769 local terms energy: -288.560581 where: bonds (distance) C4'-P energy: -79.876 bonds (distance) P-C4' energy: -78.207 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1170.851989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.851989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.605475 (E_RNA) where: Base-Base interactions energy: -743.735 where: short stacking energy: -356.296 Base-Backbone interact. energy: -2.521 local terms energy: -436.348903 where: bonds (distance) C4'-P energy: -92.525 bonds (distance) P-C4' energy: -92.315 flat angles C4'-P-C4' energy: -101.254 flat angles P-C4'-P energy: -70.637 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1112.787222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.519494 (E_RNA) where: Base-Base interactions energy: -723.332 where: short stacking energy: -321.363 Base-Backbone interact. energy: -2.848 local terms energy: -413.339789 where: bonds (distance) C4'-P energy: -91.799 bonds (distance) P-C4' energy: -77.486 flat angles C4'-P-C4' energy: -103.426 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: 26.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1194.654095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.654095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.552812 (E_RNA) where: Base-Base interactions energy: -777.726 where: short stacking energy: -320.493 Base-Backbone interact. energy: 0.501 local terms energy: -421.327702 where: bonds (distance) C4'-P energy: -77.864 bonds (distance) P-C4' energy: -97.286 flat angles C4'-P-C4' energy: -102.533 flat angles P-C4'-P energy: -60.250 tors. eta vs tors. theta energy: -83.395 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -970.297692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.297692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.612348 (E_RNA) where: Base-Base interactions energy: -662.611 where: short stacking energy: -267.104 Base-Backbone interact. energy: -1.066 local terms energy: -344.935513 where: bonds (distance) C4'-P energy: -81.509 bonds (distance) P-C4' energy: -80.765 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 38.315 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1052.022036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.022036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.734891 (E_RNA) where: Base-Base interactions energy: -700.304 where: short stacking energy: -304.663 Base-Backbone interact. energy: -0.582 local terms energy: -368.849268 where: bonds (distance) C4'-P energy: -88.556 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -72.514 Dist. restrs. and SS energy: 17.713 (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: 6 Temperature: 1.150000 Total energy: -757.956617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.956617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.370710 (E_RNA) where: Base-Base interactions energy: -502.281 where: short stacking energy: -217.404 Base-Backbone interact. energy: -2.564 local terms energy: -307.526554 where: bonds (distance) C4'-P energy: -77.320 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 54.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -848.051637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.051637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.078740 (E_RNA) where: Base-Base interactions energy: -556.130 where: short stacking energy: -224.655 Base-Backbone interact. energy: -0.234 local terms energy: -317.715059 where: bonds (distance) C4'-P energy: -83.924 bonds (distance) P-C4' energy: -80.140 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 26.027 (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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -755.683588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.683588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.115391 (E_RNA) where: Base-Base interactions energy: -475.903 where: short stacking energy: -207.004 Base-Backbone interact. energy: -0.317 local terms energy: -288.896124 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -78.115 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -761.998221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.998221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.712834 (E_RNA) where: Base-Base interactions energy: -486.656 where: short stacking energy: -191.204 Base-Backbone interact. energy: -1.745 local terms energy: -277.312127 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -30.003 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -580.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997884 (E_RNA) where: Base-Base interactions energy: -360.561 where: short stacking energy: -162.852 Base-Backbone interact. energy: 0.434 local terms energy: -242.870787 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 22.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1155.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.784981 (E_RNA) where: Base-Base interactions energy: -724.321 where: short stacking energy: -328.468 Base-Backbone interact. energy: -1.627 local terms energy: -440.837272 where: bonds (distance) C4'-P energy: -95.117 bonds (distance) P-C4' energy: -103.989 flat angles C4'-P-C4' energy: -100.283 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1150.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.175110 (E_RNA) where: Base-Base interactions energy: -758.486 where: short stacking energy: -331.069 Base-Backbone interact. energy: 0.479 local terms energy: -417.168356 where: bonds (distance) C4'-P energy: -88.875 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -84.274 flat angles P-C4'-P energy: -70.238 tors. eta vs tors. theta energy: -89.712 Dist. restrs. and SS energy: 24.942 (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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1212.729498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.554428 (E_RNA) where: Base-Base interactions energy: -820.093 where: short stacking energy: -369.205 Base-Backbone interact. energy: 2.915 local terms energy: -398.376578 where: bonds (distance) C4'-P energy: -88.585 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -91.786 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -89.502 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1080.302235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.302235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.974598 (E_RNA) where: Base-Base interactions energy: -685.084 where: short stacking energy: -298.510 Base-Backbone interact. energy: -0.756 local terms energy: -406.134573 where: bonds (distance) C4'-P energy: -80.376 bonds (distance) P-C4' energy: -99.198 flat angles C4'-P-C4' energy: -85.188 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 11.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -924.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.136875 (E_RNA) where: Base-Base interactions energy: -597.813 where: short stacking energy: -255.500 Base-Backbone interact. energy: 1.244 local terms energy: -353.568158 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -86.208 flat angles C4'-P-C4' energy: -88.320 flat angles P-C4'-P energy: -61.568 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 25.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -920.182845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.182845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.905424 (E_RNA) where: Base-Base interactions energy: -593.274 where: short stacking energy: -258.073 Base-Backbone interact. energy: -1.922 local terms energy: -343.709955 where: bonds (distance) C4'-P energy: -72.267 bonds (distance) P-C4' energy: -89.952 flat angles C4'-P-C4' energy: -88.627 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 18.723 (S_DIST_RNA) chem. 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: -713.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.338946 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -203.378 Base-Backbone interact. energy: 4.018 local terms energy: -320.556517 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -86.647 flat angles C4'-P-C4' energy: -86.275 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 19.790 (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: 7 Temperature: 1.250000 Total energy: -789.163882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.163882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.670934 (E_RNA) where: Base-Base interactions energy: -499.084 where: short stacking energy: -232.216 Base-Backbone interact. energy: -1.880 local terms energy: -300.707053 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -763.981953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.981953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.356420 (E_RNA) where: Base-Base interactions energy: -495.915 where: short stacking energy: -207.056 Base-Backbone interact. energy: -2.202 local terms energy: -277.239918 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -78.654 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -648.793173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.793173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.787992 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -176.822 Base-Backbone interact. energy: 5.792 local terms energy: -253.462589 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 18.995 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1222.751386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.751386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.895314 (E_RNA) where: Base-Base interactions energy: -840.698 where: short stacking energy: -375.201 Base-Backbone interact. energy: -3.166 local terms energy: -400.030588 where: bonds (distance) C4'-P energy: -82.418 bonds (distance) P-C4' energy: -82.588 flat angles C4'-P-C4' energy: -82.026 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -90.853 Dist. restrs. and SS energy: 21.144 (S_DIST_RNA) chem. 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: -1140.189582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.189582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.142454 (E_RNA) where: Base-Base interactions energy: -756.606 where: short stacking energy: -306.270 Base-Backbone interact. energy: -1.111 local terms energy: -394.425858 where: bonds (distance) C4'-P energy: -93.660 bonds (distance) P-C4' energy: -79.325 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: 11.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1237.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.277680 (E_RNA) where: Base-Base interactions energy: -822.836 where: short stacking energy: -358.229 Base-Backbone interact. energy: 0.187 local terms energy: -418.628200 where: bonds (distance) C4'-P energy: -80.916 bonds (distance) P-C4' energy: -86.930 flat angles C4'-P-C4' energy: -96.930 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -91.890 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1153.891542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.891542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.895010 (E_RNA) where: Base-Base interactions energy: -765.744 where: short stacking energy: -328.746 Base-Backbone interact. energy: -1.851 local terms energy: -401.299650 where: bonds (distance) C4'-P energy: -83.335 bonds (distance) P-C4' energy: -84.389 flat angles C4'-P-C4' energy: -84.058 flat angles P-C4'-P energy: -67.728 tors. eta vs tors. theta energy: -81.789 Dist. restrs. and SS energy: 15.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1097.889987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.889987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.498220 (E_RNA) where: Base-Base interactions energy: -744.593 where: short stacking energy: -322.838 Base-Backbone interact. energy: -2.185 local terms energy: -371.720126 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -74.076 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 20.608 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -925.941341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.941341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.274989 (E_RNA) where: Base-Base interactions energy: -595.599 where: short stacking energy: -261.723 Base-Backbone interact. energy: -1.681 local terms energy: -348.995332 where: bonds (distance) C4'-P energy: -66.218 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -94.026 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 20.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -805.607231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.607231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.763444 (E_RNA) where: Base-Base interactions energy: -489.651 where: short stacking energy: -203.633 Base-Backbone interact. energy: -3.016 local terms energy: -327.096814 where: bonds (distance) C4'-P energy: -88.095 bonds (distance) P-C4' energy: -79.773 flat angles C4'-P-C4' energy: -88.474 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. 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: -709.770371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.770371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.259476 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -198.481 Base-Backbone interact. energy: 1.529 local terms energy: -296.559257 where: bonds (distance) C4'-P energy: -75.717 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -49.614 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 26.489 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -766.082692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.082692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.953413 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -195.832 Base-Backbone interact. energy: -2.084 local terms energy: -309.485393 where: bonds (distance) C4'-P energy: -87.395 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -590.438598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.438598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.932027 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -156.376 Base-Backbone interact. energy: -1.424 local terms energy: -240.412113 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 24.493 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1236.400809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.400809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.429169 (E_RNA) where: Base-Base interactions energy: -831.439 where: short stacking energy: -361.000 Base-Backbone interact. energy: -3.750 local terms energy: -425.240759 where: bonds (distance) C4'-P energy: -82.734 bonds (distance) P-C4' energy: -95.656 flat angles C4'-P-C4' energy: -90.150 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 24.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1323.498183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.498183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.316663 (E_RNA) where: Base-Base interactions energy: -864.392 where: short stacking energy: -391.941 Base-Backbone interact. energy: -0.947 local terms energy: -463.977286 where: bonds (distance) C4'-P energy: -98.968 bonds (distance) P-C4' energy: -91.615 flat angles C4'-P-C4' energy: -90.376 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -106.317 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1186.000759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.000759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.994124 (E_RNA) where: Base-Base interactions energy: -794.071 where: short stacking energy: -320.370 Base-Backbone interact. energy: -0.743 local terms energy: -403.179780 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -94.873 flat angles C4'-P-C4' energy: -88.207 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1148.689885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.689885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.343215 (E_RNA) where: Base-Base interactions energy: -771.044 where: short stacking energy: -329.819 Base-Backbone interact. energy: -2.000 local terms energy: -387.298678 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -84.353 flat angles P-C4'-P energy: -66.677 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: 11.653 (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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1189.952475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.952475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.870535 (E_RNA) where: Base-Base interactions energy: -818.323 where: short stacking energy: -339.402 Base-Backbone interact. energy: -0.631 local terms energy: -389.916799 where: bonds (distance) C4'-P energy: -79.864 bonds (distance) P-C4' energy: -85.015 flat angles C4'-P-C4' energy: -93.497 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -87.397 Dist. restrs. and SS energy: 18.918 (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: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -961.598866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.598866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.082914 (E_RNA) where: Base-Base interactions energy: -619.267 where: short stacking energy: -253.854 Base-Backbone interact. energy: 0.847 local terms energy: -352.663013 where: bonds (distance) C4'-P energy: -75.425 bonds (distance) P-C4' energy: -79.361 flat angles C4'-P-C4' energy: -93.316 flat angles P-C4'-P energy: -63.191 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -847.752989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.191358 (E_RNA) where: Base-Base interactions energy: -547.632 where: short stacking energy: -228.664 Base-Backbone interact. energy: -1.895 local terms energy: -310.665221 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -81.029 flat angles C4'-P-C4' energy: -84.914 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 12.438 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -851.607350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.607350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.869725 (E_RNA) where: Base-Base interactions energy: -562.543 where: short stacking energy: -250.587 Base-Backbone interact. energy: 0.374 local terms energy: -291.700783 where: bonds (distance) C4'-P energy: -63.668 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -75.815 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -45.561 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: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -710.145579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.145579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.962951 (E_RNA) where: Base-Base interactions energy: -457.470 where: short stacking energy: -189.822 Base-Backbone interact. energy: 1.542 local terms energy: -271.035166 where: bonds (distance) C4'-P energy: -72.273 bonds (distance) P-C4' energy: -75.139 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 16.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -730.233051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.233051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.716924 (E_RNA) where: Base-Base interactions energy: -454.986 where: short stacking energy: -183.345 Base-Backbone interact. energy: 2.161 local terms energy: -292.891807 where: bonds (distance) C4'-P energy: -83.917 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 15.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1419.397724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.397724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.011123 (E_RNA) where: Base-Base interactions energy: -935.583 where: short stacking energy: -388.617 Base-Backbone interact. energy: 0.483 local terms energy: -487.910595 where: bonds (distance) C4'-P energy: -97.143 bonds (distance) P-C4' energy: -92.118 flat angles C4'-P-C4' energy: -110.882 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -112.741 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. 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: -1238.625378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.625378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.001482 (E_RNA) where: Base-Base interactions energy: -817.933 where: short stacking energy: -365.046 Base-Backbone interact. energy: -2.859 local terms energy: -433.209081 where: bonds (distance) C4'-P energy: -95.770 bonds (distance) P-C4' energy: -92.290 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -90.391 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1152.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.319032 (E_RNA) where: Base-Base interactions energy: -765.473 where: short stacking energy: -313.008 Base-Backbone interact. energy: -2.667 local terms energy: -397.179105 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -94.218 flat angles C4'-P-C4' energy: -85.232 flat angles P-C4'-P energy: -59.164 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1120.811884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.811884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.397233 (E_RNA) where: Base-Base interactions energy: -736.624 where: short stacking energy: -327.419 Base-Backbone interact. energy: -0.927 local terms energy: -397.846351 where: bonds (distance) C4'-P energy: -83.786 bonds (distance) P-C4' energy: -93.045 flat angles C4'-P-C4' energy: -97.365 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 14.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1222.923053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.173035 (E_RNA) where: Base-Base interactions energy: -845.848 where: short stacking energy: -348.061 Base-Backbone interact. energy: -1.750 local terms energy: -393.575791 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -82.155 flat angles P-C4'-P energy: -63.759 tors. eta vs tors. theta energy: -99.780 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1005.138753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.138753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.886311 (E_RNA) where: Base-Base interactions energy: -641.346 where: short stacking energy: -285.134 Base-Backbone interact. energy: -1.917 local terms energy: -372.624145 where: bonds (distance) C4'-P energy: -90.926 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -965.579073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.579073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.635193 (E_RNA) where: Base-Base interactions energy: -637.472 where: short stacking energy: -273.399 Base-Backbone interact. energy: 4.003 local terms energy: -335.166127 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -82.124 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -67.768 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -816.537778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.537778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.320547 (E_RNA) where: Base-Base interactions energy: -535.031 where: short stacking energy: -235.027 Base-Backbone interact. energy: 0.672 local terms energy: -284.961762 where: bonds (distance) C4'-P energy: -74.500 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -36.885 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: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -787.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.321329 (E_RNA) where: Base-Base interactions energy: -480.571 where: short stacking energy: -222.314 Base-Backbone interact. energy: -1.311 local terms energy: -312.439576 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -83.147 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -706.381197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.893030 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -186.858 Base-Backbone interact. energy: -2.466 local terms energy: -286.845186 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1402.859978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.859978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.584102 (E_RNA) where: Base-Base interactions energy: -957.694 where: short stacking energy: -402.853 Base-Backbone interact. energy: -2.067 local terms energy: -445.823474 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -91.560 flat angles C4'-P-C4' energy: -102.880 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -109.827 Dist. restrs. and SS energy: 2.724 (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: 11 Temperature: 0.950000 Total energy: -1266.758735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.758735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.535781 (E_RNA) where: Base-Base interactions energy: -833.610 where: short stacking energy: -382.236 Base-Backbone interact. energy: 2.024 local terms energy: -458.949401 where: bonds (distance) C4'-P energy: -90.273 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -100.346 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -102.203 Dist. restrs. and SS energy: 23.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1138.833682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.833682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.149785 (E_RNA) where: Base-Base interactions energy: -753.823 where: short stacking energy: -294.580 Base-Backbone interact. energy: 1.799 local terms energy: -401.125063 where: bonds (distance) C4'-P energy: -80.654 bonds (distance) P-C4' energy: -90.814 flat angles C4'-P-C4' energy: -96.496 flat angles P-C4'-P energy: -63.624 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 14.316 (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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1280.434178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.434178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.474226 (E_RNA) where: Base-Base interactions energy: -894.708 where: short stacking energy: -348.047 Base-Backbone interact. energy: -1.034 local terms energy: -403.731491 where: bonds (distance) C4'-P energy: -92.753 bonds (distance) P-C4' energy: -80.478 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -62.095 tors. eta vs tors. theta energy: -90.381 Dist. restrs. and SS energy: 19.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1134.473293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.473293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.272073 (E_RNA) where: Base-Base interactions energy: -750.991 where: short stacking energy: -327.636 Base-Backbone interact. energy: -1.161 local terms energy: -393.119402 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -82.546 flat angles P-C4'-P energy: -53.397 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1017.304348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.304348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.534683 (E_RNA) where: Base-Base interactions energy: -660.384 where: short stacking energy: -291.678 Base-Backbone interact. energy: -2.047 local terms energy: -366.102869 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -74.316 Dist. restrs. and SS energy: 11.230 (S_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: 11 Temperature: 1.200000 Total energy: -951.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.052820 (E_RNA) where: Base-Base interactions energy: -612.782 where: short stacking energy: -275.635 Base-Backbone interact. energy: -2.444 local terms energy: -343.826571 where: bonds (distance) C4'-P energy: -82.416 bonds (distance) P-C4' energy: -82.536 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -838.467412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.594059 (E_RNA) where: Base-Base interactions energy: -557.633 where: short stacking energy: -246.261 Base-Backbone interact. energy: 1.002 local terms energy: -290.963055 where: bonds (distance) C4'-P energy: -65.973 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -81.257 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -860.612019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.612019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.749227 (E_RNA) where: Base-Base interactions energy: -593.020 where: short stacking energy: -245.689 Base-Backbone interact. energy: 0.594 local terms energy: -272.322996 where: bonds (distance) C4'-P energy: -69.071 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -711.954742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.646263 (E_RNA) where: Base-Base interactions energy: -449.905 where: short stacking energy: -198.377 Base-Backbone interact. energy: -0.465 local terms energy: -267.276245 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 5.692 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1425.422771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.422771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.842587 (E_RNA) where: Base-Base interactions energy: -979.167 where: short stacking energy: -382.200 Base-Backbone interact. energy: -4.168 local terms energy: -448.507803 where: bonds (distance) C4'-P energy: -86.411 bonds (distance) P-C4' energy: -89.812 flat angles C4'-P-C4' energy: -92.674 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -111.222 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1276.599328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.599328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.687061 (E_RNA) where: Base-Base interactions energy: -869.812 where: short stacking energy: -355.330 Base-Backbone interact. energy: -3.163 local terms energy: -424.712370 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -96.755 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 21.088 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1397.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.129185 (E_RNA) where: Base-Base interactions energy: -988.926 where: short stacking energy: -393.128 Base-Backbone interact. energy: -2.752 local terms energy: -417.451684 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -88.343 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -62.163 tors. eta vs tors. theta energy: -106.883 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1089.341165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.341165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.539336 (E_RNA) where: Base-Base interactions energy: -736.054 where: short stacking energy: -305.284 Base-Backbone interact. energy: -2.086 local terms energy: -367.399656 where: bonds (distance) C4'-P energy: -79.138 bonds (distance) P-C4' energy: -87.547 flat angles C4'-P-C4' energy: -89.055 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: 16.198 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1154.521241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.521241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.387461 (E_RNA) where: Base-Base interactions energy: -771.711 where: short stacking energy: -321.623 Base-Backbone interact. energy: -2.076 local terms energy: -386.601282 where: bonds (distance) C4'-P energy: -82.178 bonds (distance) P-C4' energy: -79.974 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: 5.866 (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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1023.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.615455 (E_RNA) where: Base-Base interactions energy: -678.290 where: short stacking energy: -300.957 Base-Backbone interact. energy: -0.074 local terms energy: -360.251332 where: bonds (distance) C4'-P energy: -82.597 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -924.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.888786 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -271.282 Base-Backbone interact. energy: 3.831 local terms energy: -340.351018 where: bonds (distance) C4'-P energy: -71.539 bonds (distance) P-C4' energy: -79.646 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -61.476 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -804.481287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.481287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.699238 (E_RNA) where: Base-Base interactions energy: -514.423 where: short stacking energy: -218.936 Base-Backbone interact. energy: 2.855 local terms energy: -301.130767 where: bonds (distance) C4'-P energy: -69.484 bonds (distance) P-C4' energy: -76.641 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -53.691 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 8.218 (S_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: 12 Temperature: 1.300000 Total energy: -884.067776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.067776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.183589 (E_RNA) where: Base-Base interactions energy: -582.751 where: short stacking energy: -230.756 Base-Backbone interact. energy: 0.468 local terms energy: -307.900665 where: bonds (distance) C4'-P energy: -83.504 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 6.116 (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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -697.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.466412 (E_RNA) where: Base-Base interactions energy: -456.557 where: short stacking energy: -180.643 Base-Backbone interact. energy: -1.801 local terms energy: -253.108325 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -75.461 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1438.959448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.959448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.686411 (E_RNA) where: Base-Base interactions energy: -987.584 where: short stacking energy: -424.003 Base-Backbone interact. energy: -2.237 local terms energy: -453.866070 where: bonds (distance) C4'-P energy: -76.287 bonds (distance) P-C4' energy: -87.370 flat angles C4'-P-C4' energy: -106.857 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -111.934 Dist. restrs. and SS energy: 4.727 (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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1370.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.095552 (E_RNA) where: Base-Base interactions energy: -978.009 where: short stacking energy: -397.507 Base-Backbone interact. energy: 1.455 local terms energy: -410.541726 where: bonds (distance) C4'-P energy: -87.460 bonds (distance) P-C4' energy: -75.873 flat angles C4'-P-C4' energy: -89.844 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -104.670 Dist. restrs. and SS energy: 17.023 (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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1233.807165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.807165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.877240 (E_RNA) where: Base-Base interactions energy: -846.173 where: short stacking energy: -351.163 Base-Backbone interact. energy: -1.535 local terms energy: -407.169637 where: bonds (distance) C4'-P energy: -74.334 bonds (distance) P-C4' energy: -85.713 flat angles C4'-P-C4' energy: -97.182 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -97.071 Dist. restrs. and SS energy: 21.070 (S_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: -1228.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.575447 (E_RNA) where: Base-Base interactions energy: -843.793 where: short stacking energy: -356.412 Base-Backbone interact. energy: 0.326 local terms energy: -392.108253 where: bonds (distance) C4'-P energy: -83.263 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -98.368 Dist. restrs. and SS energy: 6.824 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1049.172590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.172590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.600187 (E_RNA) where: Base-Base interactions energy: -702.324 where: short stacking energy: -310.640 Base-Backbone interact. energy: 0.136 local terms energy: -357.412563 where: bonds (distance) C4'-P energy: -80.098 bonds (distance) P-C4' energy: -75.555 flat angles C4'-P-C4' energy: -79.313 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -79.013 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1043.195481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.195481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.841000 (E_RNA) where: Base-Base interactions energy: -718.893 where: short stacking energy: -293.683 Base-Backbone interact. energy: 2.392 local terms energy: -337.339890 where: bonds (distance) C4'-P energy: -78.204 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 10.646 (S_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: 13 Temperature: 1.200000 Total energy: -964.103581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.103581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.588008 (E_RNA) where: Base-Base interactions energy: -632.089 where: short stacking energy: -289.084 Base-Backbone interact. energy: -0.850 local terms energy: -338.649274 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -806.783358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.783358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.458514 (E_RNA) where: Base-Base interactions energy: -491.278 where: short stacking energy: -209.286 Base-Backbone interact. energy: -2.347 local terms energy: -319.834031 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -905.467906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.467906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.974921 (E_RNA) where: Base-Base interactions energy: -615.094 where: short stacking energy: -263.984 Base-Backbone interact. energy: 1.207 local terms energy: -299.088179 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 7.507 (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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -729.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.931876 (E_RNA) where: Base-Base interactions energy: -452.676 where: short stacking energy: -186.962 Base-Backbone interact. energy: -2.117 local terms energy: -282.139439 where: bonds (distance) C4'-P energy: -57.725 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1405.235875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.235875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.197322 (E_RNA) where: Base-Base interactions energy: -948.964 where: short stacking energy: -393.507 Base-Backbone interact. energy: -3.191 local terms energy: -456.042681 where: bonds (distance) C4'-P energy: -86.520 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -114.032 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1374.024624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.024624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.973732 (E_RNA) where: Base-Base interactions energy: -946.473 where: short stacking energy: -394.040 Base-Backbone interact. energy: -3.456 local terms energy: -440.044049 where: bonds (distance) C4'-P energy: -82.032 bonds (distance) P-C4' energy: -97.013 flat angles C4'-P-C4' energy: -98.129 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -99.896 Dist. restrs. and SS energy: 15.949 (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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1260.882459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.882459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.164784 (E_RNA) where: Base-Base interactions energy: -839.465 where: short stacking energy: -358.535 Base-Backbone interact. energy: -2.259 local terms energy: -439.441213 where: bonds (distance) C4'-P energy: -79.672 bonds (distance) P-C4' energy: -86.638 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: 20.282 (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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1304.184712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.184712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.582748 (E_RNA) where: Base-Base interactions energy: -889.637 where: short stacking energy: -380.054 Base-Backbone interact. energy: -0.581 local terms energy: -422.364775 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -90.913 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -104.332 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1160.630889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.630889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.550408 (E_RNA) where: Base-Base interactions energy: -774.306 where: short stacking energy: -303.587 Base-Backbone interact. energy: -2.044 local terms energy: -395.200696 where: bonds (distance) C4'-P energy: -76.427 bonds (distance) P-C4' energy: -81.904 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -91.260 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -943.558101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.558101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.626879 (E_RNA) where: Base-Base interactions energy: -596.615 where: short stacking energy: -260.842 Base-Backbone interact. energy: -0.346 local terms energy: -363.665272 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -87.512 flat angles C4'-P-C4' energy: -84.349 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 17.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -978.353951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.353951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.378504 (E_RNA) where: Base-Base interactions energy: -648.501 where: short stacking energy: -253.804 Base-Backbone interact. energy: -1.690 local terms energy: -339.188290 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -82.327 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -779.703715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.703715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.709436 (E_RNA) where: Base-Base interactions energy: -488.086 where: short stacking energy: -223.236 Base-Backbone interact. energy: 0.903 local terms energy: -299.526046 where: bonds (distance) C4'-P energy: -83.315 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -939.850229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.850229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.587813 (E_RNA) where: Base-Base interactions energy: -625.265 where: short stacking energy: -278.123 Base-Backbone interact. energy: -2.085 local terms energy: -319.237691 where: bonds (distance) C4'-P energy: -68.233 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -72.130 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -756.348920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.348920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.955879 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -206.777 Base-Backbone interact. energy: -0.148 local terms energy: -297.966406 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1424.790818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.790818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.505602 (E_RNA) where: Base-Base interactions energy: -958.082 where: short stacking energy: -398.448 Base-Backbone interact. energy: -0.464 local terms energy: -470.959240 where: bonds (distance) C4'-P energy: -93.436 bonds (distance) P-C4' energy: -93.943 flat angles C4'-P-C4' energy: -105.891 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -108.427 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1400.299917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.299917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.103822 (E_RNA) where: Base-Base interactions energy: -977.065 where: short stacking energy: -395.958 Base-Backbone interact. energy: 2.561 local terms energy: -437.600120 where: bonds (distance) C4'-P energy: -86.963 bonds (distance) P-C4' energy: -90.576 flat angles C4'-P-C4' energy: -96.043 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -100.777 Dist. restrs. and SS energy: 11.804 (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: 15 Temperature: 1.000000 Total energy: -1281.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.884833 (E_RNA) where: Base-Base interactions energy: -869.289 where: short stacking energy: -366.703 Base-Backbone interact. energy: 1.375 local terms energy: -434.971061 where: bonds (distance) C4'-P energy: -92.470 bonds (distance) P-C4' energy: -84.280 flat angles C4'-P-C4' energy: -94.012 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -105.770 Dist. restrs. and SS energy: 21.239 (S_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: 15 Temperature: 1.050000 Total energy: -1309.596102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.595639 (E_RNA) where: Base-Base interactions energy: -897.268 where: short stacking energy: -394.024 Base-Backbone interact. energy: -1.019 local terms energy: -419.309005 where: bonds (distance) C4'-P energy: -91.345 bonds (distance) P-C4' energy: -75.657 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -108.178 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1173.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.802541 (E_RNA) where: Base-Base interactions energy: -764.999 where: short stacking energy: -306.167 Base-Backbone interact. energy: 0.631 local terms energy: -423.434785 where: bonds (distance) C4'-P energy: -83.831 bonds (distance) P-C4' energy: -93.825 flat angles C4'-P-C4' energy: -97.897 flat angles P-C4'-P energy: -58.283 tors. eta vs tors. theta energy: -89.599 Dist. restrs. and SS energy: 14.281 (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: 15 Temperature: 1.150000 Total energy: -1025.914976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.914976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.780447 (E_RNA) where: Base-Base interactions energy: -655.909 where: short stacking energy: -279.837 Base-Backbone interact. energy: -0.820 local terms energy: -374.050839 where: bonds (distance) C4'-P energy: -74.504 bonds (distance) P-C4' energy: -81.996 flat angles C4'-P-C4' energy: -91.747 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -76.498 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -824.512721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.512721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.923495 (E_RNA) where: Base-Base interactions energy: -538.493 where: short stacking energy: -220.187 Base-Backbone interact. energy: 4.065 local terms energy: -303.494844 where: bonds (distance) C4'-P energy: -74.301 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1055.042158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.042158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.931384 (E_RNA) where: Base-Base interactions energy: -716.179 where: short stacking energy: -301.665 Base-Backbone interact. energy: 5.386 local terms energy: -349.138067 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -76.526 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -77.005 Dist. restrs. and SS energy: 4.889 (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: 15 Temperature: 1.300000 Total energy: -799.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.392684 (E_RNA) where: Base-Base interactions energy: -494.239 where: short stacking energy: -242.105 Base-Backbone interact. energy: 0.235 local terms energy: -312.388227 where: bonds (distance) C4'-P energy: -79.381 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -821.558294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.558294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.354989 (E_RNA) where: Base-Base interactions energy: -540.194 where: short stacking energy: -247.852 Base-Backbone interact. energy: -0.193 local terms energy: -288.967963 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1434.482247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.482247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.605424 (E_RNA) where: Base-Base interactions energy: -997.439 where: short stacking energy: -414.069 Base-Backbone interact. energy: 0.097 local terms energy: -441.263417 where: bonds (distance) C4'-P energy: -87.882 bonds (distance) P-C4' energy: -90.196 flat angles C4'-P-C4' energy: -88.472 flat angles P-C4'-P energy: -68.321 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1413.797704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.797704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.048161 (E_RNA) where: Base-Base interactions energy: -984.097 where: short stacking energy: -402.259 Base-Backbone interact. energy: -2.348 local terms energy: -441.603026 where: bonds (distance) C4'-P energy: -80.522 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -100.574 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -104.017 Dist. restrs. and SS energy: 14.250 (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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1333.438087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.438087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.448787 (E_RNA) where: Base-Base interactions energy: -912.514 where: short stacking energy: -402.716 Base-Backbone interact. energy: 2.208 local terms energy: -430.143613 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -84.562 flat angles C4'-P-C4' energy: -92.872 flat angles P-C4'-P energy: -63.843 tors. eta vs tors. theta energy: -107.453 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1253.317833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.317833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.700187 (E_RNA) where: Base-Base interactions energy: -847.262 where: short stacking energy: -361.545 Base-Backbone interact. energy: -3.764 local terms energy: -419.674891 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -87.943 flat angles C4'-P-C4' energy: -95.826 flat angles P-C4'-P energy: -61.598 tors. eta vs tors. theta energy: -102.133 Dist. restrs. and SS energy: 17.382 (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: 16 Temperature: 1.100000 Total energy: -1149.108482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.108482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.256866 (E_RNA) where: Base-Base interactions energy: -751.690 where: short stacking energy: -336.483 Base-Backbone interact. energy: 0.939 local terms energy: -409.505227 where: bonds (distance) C4'-P energy: -74.921 bonds (distance) P-C4' energy: -82.245 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -67.503 tors. eta vs tors. theta energy: -97.678 Dist. restrs. and SS energy: 11.148 (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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1059.192390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.192390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.774376 (E_RNA) where: Base-Base interactions energy: -708.624 where: short stacking energy: -311.799 Base-Backbone interact. energy: -1.545 local terms energy: -349.605598 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -76.258 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1025.188884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.188884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.812825 (E_RNA) where: Base-Base interactions energy: -679.292 where: short stacking energy: -288.332 Base-Backbone interact. energy: 2.469 local terms energy: -354.989146 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -96.777 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -798.890133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.890133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.086517 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -208.759 Base-Backbone interact. energy: -1.460 local terms energy: -314.343356 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -80.950 flat angles C4'-P-C4' energy: -90.487 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -833.571568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.571568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.479609 (E_RNA) where: Base-Base interactions energy: -564.365 where: short stacking energy: -239.137 Base-Backbone interact. energy: 6.390 local terms energy: -284.504840 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -689.554941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.554941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.225334 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -184.840 Base-Backbone interact. energy: 1.231 local terms energy: -284.944188 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 19.670 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1432.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.234139 (E_RNA) where: Base-Base interactions energy: -963.646 where: short stacking energy: -400.681 Base-Backbone interact. energy: -2.269 local terms energy: -471.319466 where: bonds (distance) C4'-P energy: -92.253 bonds (distance) P-C4' energy: -96.604 flat angles C4'-P-C4' energy: -105.408 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -110.206 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1444.725044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.725044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.573203 (E_RNA) where: Base-Base interactions energy: -994.970 where: short stacking energy: -440.995 Base-Backbone interact. energy: 0.134 local terms energy: -463.737162 where: bonds (distance) C4'-P energy: -90.871 bonds (distance) P-C4' energy: -94.835 flat angles C4'-P-C4' energy: -92.707 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -127.071 Dist. restrs. and SS energy: 13.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1366.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.291786 (E_RNA) where: Base-Base interactions energy: -939.760 where: short stacking energy: -394.928 Base-Backbone interact. energy: -1.817 local terms energy: -428.714294 where: bonds (distance) C4'-P energy: -75.163 bonds (distance) P-C4' energy: -87.499 flat angles C4'-P-C4' energy: -92.688 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -115.236 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1219.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.636045 (E_RNA) where: Base-Base interactions energy: -806.622 where: short stacking energy: -359.715 Base-Backbone interact. energy: -0.850 local terms energy: -434.163816 where: bonds (distance) C4'-P energy: -90.914 bonds (distance) P-C4' energy: -89.661 flat angles C4'-P-C4' energy: -79.742 flat angles P-C4'-P energy: -64.623 tors. eta vs tors. theta energy: -109.224 Dist. restrs. and SS energy: 21.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1163.131741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.131741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.499001 (E_RNA) where: Base-Base interactions energy: -755.618 where: short stacking energy: -338.148 Base-Backbone interact. energy: -0.670 local terms energy: -419.211116 where: bonds (distance) C4'-P energy: -88.740 bonds (distance) P-C4' energy: -90.133 flat angles C4'-P-C4' energy: -89.436 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1041.829464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.713293 (E_RNA) where: Base-Base interactions energy: -666.660 where: short stacking energy: -293.464 Base-Backbone interact. energy: 7.648 local terms energy: -384.700678 where: bonds (distance) C4'-P energy: -84.519 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -87.596 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -72.737 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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1111.150657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.150657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.294880 (E_RNA) where: Base-Base interactions energy: -741.276 where: short stacking energy: -327.524 Base-Backbone interact. energy: -1.660 local terms energy: -372.358825 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -87.327 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -921.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.728919 (E_RNA) where: Base-Base interactions energy: -590.434 where: short stacking energy: -277.205 Base-Backbone interact. energy: 1.849 local terms energy: -336.143866 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -77.082 flat angles C4'-P-C4' energy: -78.319 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -675.837118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.748121 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.736 local terms energy: -317.264705 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -722.697510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.697510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.248378 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -183.992 Base-Backbone interact. energy: -0.769 local terms energy: -283.315306 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1465.281444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.281444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.747518 (E_RNA) where: Base-Base interactions energy: -1013.736 where: short stacking energy: -417.822 Base-Backbone interact. energy: -1.758 local terms energy: -455.252725 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -93.156 flat angles C4'-P-C4' energy: -100.522 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -109.701 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1427.707778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.707778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.308866 (E_RNA) where: Base-Base interactions energy: -971.998 where: short stacking energy: -419.603 Base-Backbone interact. energy: -2.902 local terms energy: -468.409208 where: bonds (distance) C4'-P energy: -98.704 bonds (distance) P-C4' energy: -92.578 flat angles C4'-P-C4' energy: -91.145 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -118.860 Dist. restrs. and SS energy: 15.601 (S_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: -1388.917852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.917852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.884095 (E_RNA) where: Base-Base interactions energy: -917.380 where: short stacking energy: -388.704 Base-Backbone interact. energy: -0.860 local terms energy: -475.644413 where: bonds (distance) C4'-P energy: -90.481 bonds (distance) P-C4' energy: -97.877 flat angles C4'-P-C4' energy: -99.239 flat angles P-C4'-P energy: -66.998 tors. eta vs tors. theta energy: -121.050 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1207.932654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.932654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.414786 (E_RNA) where: Base-Base interactions energy: -809.526 where: short stacking energy: -330.157 Base-Backbone interact. energy: -2.093 local terms energy: -414.795439 where: bonds (distance) C4'-P energy: -88.929 bonds (distance) P-C4' energy: -81.065 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 18.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1158.387232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.387232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.847483 (E_RNA) where: Base-Base interactions energy: -754.209 where: short stacking energy: -346.096 Base-Backbone interact. energy: -1.722 local terms energy: -412.915911 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -94.747 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -90.321 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1025.671521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.671521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.466194 (E_RNA) where: Base-Base interactions energy: -668.838 where: short stacking energy: -278.850 Base-Backbone interact. energy: -0.702 local terms energy: -358.925867 where: bonds (distance) C4'-P energy: -83.627 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -76.899 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -70.804 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1069.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.526797 (E_RNA) where: Base-Base interactions energy: -715.248 where: short stacking energy: -285.517 Base-Backbone interact. energy: -1.693 local terms energy: -357.585773 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -82.206 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -56.449 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 5.172 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -973.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.936950 (E_RNA) where: Base-Base interactions energy: -630.825 where: short stacking energy: -267.463 Base-Backbone interact. energy: -2.526 local terms energy: -342.585634 where: bonds (distance) C4'-P energy: -89.023 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -85.549 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -53.352 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -761.461849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.461849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.822806 (E_RNA) where: Base-Base interactions energy: -464.793 where: short stacking energy: -195.795 Base-Backbone interact. energy: 2.216 local terms energy: -315.245539 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -102.775 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -617.302530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.302530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.586148 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.815 local terms energy: -260.292248 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1437.249549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.249549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.051946 (E_RNA) where: Base-Base interactions energy: -996.705 where: short stacking energy: -395.847 Base-Backbone interact. energy: -1.416 local terms energy: -442.931193 where: bonds (distance) C4'-P energy: -82.422 bonds (distance) P-C4' energy: -86.922 flat angles C4'-P-C4' energy: -96.360 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -109.084 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1415.457081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.457081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.267260 (E_RNA) where: Base-Base interactions energy: -971.551 where: short stacking energy: -416.861 Base-Backbone interact. energy: 2.713 local terms energy: -453.429836 where: bonds (distance) C4'-P energy: -90.681 bonds (distance) P-C4' energy: -93.422 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -112.236 Dist. restrs. and SS energy: 6.810 (S_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: -1397.899982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.899982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.697765 (E_RNA) where: Base-Base interactions energy: -945.546 where: short stacking energy: -411.171 Base-Backbone interact. energy: -1.850 local terms energy: -455.301791 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -84.151 flat angles C4'-P-C4' energy: -95.049 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -133.213 Dist. restrs. and SS energy: 4.798 (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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1261.077042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.077042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.203532 (E_RNA) where: Base-Base interactions energy: -862.424 where: short stacking energy: -377.971 Base-Backbone interact. energy: -0.363 local terms energy: -415.416006 where: bonds (distance) C4'-P energy: -72.395 bonds (distance) P-C4' energy: -86.464 flat angles C4'-P-C4' energy: -88.949 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -100.626 Dist. restrs. and SS energy: 17.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1197.586338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.586338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.765721 (E_RNA) where: Base-Base interactions energy: -845.521 where: short stacking energy: -339.531 Base-Backbone interact. energy: -1.014 local terms energy: -380.231369 where: bonds (distance) C4'-P energy: -79.182 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -86.982 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -90.287 Dist. restrs. and SS energy: 29.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1067.179998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.179998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.784901 (E_RNA) where: Base-Base interactions energy: -695.964 where: short stacking energy: -306.077 Base-Backbone interact. energy: -3.213 local terms energy: -372.608130 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -95.169 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -68.163 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1003.754973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.754973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.596304 (E_RNA) where: Base-Base interactions energy: -677.570 where: short stacking energy: -258.087 Base-Backbone interact. energy: 2.587 local terms energy: -330.613590 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -87.900 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -949.192745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.192745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.088540 (E_RNA) where: Base-Base interactions energy: -631.301 where: short stacking energy: -265.734 Base-Backbone interact. energy: 4.779 local terms energy: -328.566172 where: bonds (distance) C4'-P energy: -71.349 bonds (distance) P-C4' energy: -81.622 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -743.421581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.421581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.114614 (E_RNA) where: Base-Base interactions energy: -461.917 where: short stacking energy: -230.870 Base-Backbone interact. energy: -0.685 local terms energy: -299.512002 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -594.228117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503002 (E_RNA) where: Base-Base interactions energy: -338.904 where: short stacking energy: -146.012 Base-Backbone interact. energy: 0.750 local terms energy: -266.348288 where: bonds (distance) C4'-P energy: -75.114 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 10.275 (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: 20 Temperature: 0.900000 Total energy: -1449.281700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.281700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.341575 (E_RNA) where: Base-Base interactions energy: -993.685 where: short stacking energy: -420.625 Base-Backbone interact. energy: -1.820 local terms energy: -457.837195 where: bonds (distance) C4'-P energy: -91.802 bonds (distance) P-C4' energy: -92.721 flat angles C4'-P-C4' energy: -84.638 flat angles P-C4'-P energy: -76.494 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1441.327591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.327591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.339568 (E_RNA) where: Base-Base interactions energy: -1001.508 where: short stacking energy: -426.176 Base-Backbone interact. energy: -0.335 local terms energy: -451.496236 where: bonds (distance) C4'-P energy: -81.806 bonds (distance) P-C4' energy: -89.021 flat angles C4'-P-C4' energy: -95.216 flat angles P-C4'-P energy: -62.268 tors. eta vs tors. theta energy: -123.186 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1385.028977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.028977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.771080 (E_RNA) where: Base-Base interactions energy: -933.215 where: short stacking energy: -410.701 Base-Backbone interact. energy: -1.339 local terms energy: -457.216792 where: bonds (distance) C4'-P energy: -89.095 bonds (distance) P-C4' energy: -88.350 flat angles C4'-P-C4' energy: -98.619 flat angles P-C4'-P energy: -63.825 tors. eta vs tors. theta energy: -117.328 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1244.671504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.671504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.528283 (E_RNA) where: Base-Base interactions energy: -819.873 where: short stacking energy: -370.058 Base-Backbone interact. energy: -1.716 local terms energy: -434.938557 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -101.689 flat angles C4'-P-C4' energy: -88.887 flat angles P-C4'-P energy: -67.659 tors. eta vs tors. theta energy: -102.485 Dist. restrs. and SS energy: 11.857 (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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1241.442804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.442804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.421961 (E_RNA) where: Base-Base interactions energy: -845.684 where: short stacking energy: -356.270 Base-Backbone interact. energy: -3.218 local terms energy: -412.519265 where: bonds (distance) C4'-P energy: -79.816 bonds (distance) P-C4' energy: -86.839 flat angles C4'-P-C4' energy: -85.817 flat angles P-C4'-P energy: -66.184 tors. eta vs tors. theta energy: -93.863 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1095.011861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.011861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.144610 (E_RNA) where: Base-Base interactions energy: -744.043 where: short stacking energy: -323.596 Base-Backbone interact. energy: -0.964 local terms energy: -360.137740 where: bonds (distance) C4'-P energy: -61.560 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -79.745 Dist. restrs. and SS energy: 10.133 (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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1004.512116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.512116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.170554 (E_RNA) where: Base-Base interactions energy: -655.060 where: short stacking energy: -282.976 Base-Backbone interact. energy: -2.510 local terms energy: -353.600639 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 6.658 (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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -975.065813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.065813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.287171 (E_RNA) where: Base-Base interactions energy: -607.477 where: short stacking energy: -255.124 Base-Backbone interact. energy: -1.392 local terms energy: -371.418888 where: bonds (distance) C4'-P energy: -83.598 bonds (distance) P-C4' energy: -93.110 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -720.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.711357 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -200.977 Base-Backbone interact. energy: 0.368 local terms energy: -264.969306 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 13.409 (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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -586.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045138 (E_RNA) where: Base-Base interactions energy: -359.268 where: short stacking energy: -200.294 Base-Backbone interact. energy: -2.880 local terms energy: -241.897184 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 17.202 (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: 21 Temperature: 0.900000 Total energy: -1453.121471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.121471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.753010 (E_RNA) where: Base-Base interactions energy: -1005.750 where: short stacking energy: -414.000 Base-Backbone interact. energy: -3.521 local terms energy: -447.482149 where: bonds (distance) C4'-P energy: -86.288 bonds (distance) P-C4' energy: -95.525 flat angles C4'-P-C4' energy: -101.893 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -108.581 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1438.552924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.552924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.613036 (E_RNA) where: Base-Base interactions energy: -987.799 where: short stacking energy: -431.132 Base-Backbone interact. energy: -2.041 local terms energy: -457.772964 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -85.984 flat angles C4'-P-C4' energy: -104.509 flat angles P-C4'-P energy: -61.039 tors. eta vs tors. theta energy: -118.742 Dist. restrs. and SS energy: 9.060 (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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1389.417857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.417857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.748232 (E_RNA) where: Base-Base interactions energy: -931.656 where: short stacking energy: -423.676 Base-Backbone interact. energy: -0.825 local terms energy: -463.267427 where: bonds (distance) C4'-P energy: -87.034 bonds (distance) P-C4' energy: -85.994 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -127.921 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1318.588131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.588131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.862348 (E_RNA) where: Base-Base interactions energy: -902.938 where: short stacking energy: -361.108 Base-Backbone interact. energy: -1.068 local terms energy: -431.856409 where: bonds (distance) C4'-P energy: -90.071 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -71.823 tors. eta vs tors. theta energy: -110.324 Dist. restrs. and SS energy: 17.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1224.500497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.500497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.504394 (E_RNA) where: Base-Base interactions energy: -837.605 where: short stacking energy: -378.128 Base-Backbone interact. energy: -1.021 local terms energy: -398.879186 where: bonds (distance) C4'-P energy: -79.142 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -96.203 flat angles P-C4'-P energy: -60.744 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 13.004 (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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1107.442121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.442121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.848321 (E_RNA) where: Base-Base interactions energy: -742.206 where: short stacking energy: -315.079 Base-Backbone interact. energy: 0.969 local terms energy: -370.610886 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -85.443 flat angles C4'-P-C4' energy: -87.036 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 4.406 (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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -985.074588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.074588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.457832 (E_RNA) where: Base-Base interactions energy: -619.657 where: short stacking energy: -265.492 Base-Backbone interact. energy: 1.290 local terms energy: -371.091058 where: bonds (distance) C4'-P energy: -80.879 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -90.405 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 4.383 (S_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: 21 Temperature: 1.250000 Total energy: -968.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.179817 (E_RNA) where: Base-Base interactions energy: -644.001 where: short stacking energy: -269.310 Base-Backbone interact. energy: 1.595 local terms energy: -331.773991 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 5.536 (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: 21 Temperature: 1.300000 Total energy: -776.487184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.487184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.367640 (E_RNA) where: Base-Base interactions energy: -488.372 where: short stacking energy: -232.692 Base-Backbone interact. energy: 1.664 local terms energy: -309.658860 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 19.880 (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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -605.985847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.985847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.923323 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -163.882 Base-Backbone interact. energy: 0.079 local terms energy: -277.154052 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -78.958 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 17.937 (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: 22 Temperature: 0.900000 Total energy: -1448.059563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.059563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.825908 (E_RNA) where: Base-Base interactions energy: -976.436 where: short stacking energy: -402.686 Base-Backbone interact. energy: -6.411 local terms energy: -471.979101 where: bonds (distance) C4'-P energy: -100.849 bonds (distance) P-C4' energy: -85.620 flat angles C4'-P-C4' energy: -105.819 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -111.029 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1455.621800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.621800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.224676 (E_RNA) where: Base-Base interactions energy: -1023.559 where: short stacking energy: -416.206 Base-Backbone interact. energy: 0.318 local terms energy: -437.983633 where: bonds (distance) C4'-P energy: -99.533 bonds (distance) P-C4' energy: -88.423 flat angles C4'-P-C4' energy: -91.950 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -106.472 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1412.376756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.376756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.566834 (E_RNA) where: Base-Base interactions energy: -971.917 where: short stacking energy: -395.022 Base-Backbone interact. energy: -1.134 local terms energy: -442.515835 where: bonds (distance) C4'-P energy: -89.170 bonds (distance) P-C4' energy: -92.976 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -59.080 tors. eta vs tors. theta energy: -115.476 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1320.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.952198 (E_RNA) where: Base-Base interactions energy: -913.383 where: short stacking energy: -385.240 Base-Backbone interact. energy: -1.239 local terms energy: -432.329544 where: bonds (distance) C4'-P energy: -74.494 bonds (distance) P-C4' energy: -88.114 flat angles C4'-P-C4' energy: -93.345 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -116.548 Dist. restrs. and SS energy: 25.993 (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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1237.040943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.040943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.364299 (E_RNA) where: Base-Base interactions energy: -847.602 where: short stacking energy: -352.299 Base-Backbone interact. energy: -3.428 local terms energy: -394.334077 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -94.423 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1205.387070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.387070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.210289 (E_RNA) where: Base-Base interactions energy: -825.657 where: short stacking energy: -367.670 Base-Backbone interact. energy: -1.816 local terms energy: -382.737179 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -76.755 flat angles C4'-P-C4' energy: -72.145 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -100.061 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -954.330849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.330849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.065087 (E_RNA) where: Base-Base interactions energy: -594.383 where: short stacking energy: -254.984 Base-Backbone interact. energy: -0.612 local terms energy: -365.069737 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -84.422 flat angles C4'-P-C4' energy: -93.273 flat angles P-C4'-P energy: -54.501 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -977.152463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.152463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.989075 (E_RNA) where: Base-Base interactions energy: -660.187 where: short stacking energy: -286.704 Base-Backbone interact. energy: 0.228 local terms energy: -323.030103 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -64.506 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -730.184655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273235 (E_RNA) where: Base-Base interactions energy: -460.097 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.607 local terms energy: -282.569456 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -88.350 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 13.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -627.104296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.104296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.614910 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -179.379 Base-Backbone interact. energy: -1.217 local terms energy: -284.169372 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 24.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1437.504192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.233998 (E_RNA) where: Base-Base interactions energy: -989.699 where: short stacking energy: -396.884 Base-Backbone interact. energy: -1.866 local terms energy: -452.668541 where: bonds (distance) C4'-P energy: -90.966 bonds (distance) P-C4' energy: -94.633 flat angles C4'-P-C4' energy: -94.851 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -118.063 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1448.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.445392 (E_RNA) where: Base-Base interactions energy: -1008.098 where: short stacking energy: -410.052 Base-Backbone interact. energy: -2.165 local terms energy: -442.182221 where: bonds (distance) C4'-P energy: -85.291 bonds (distance) P-C4' energy: -91.747 flat angles C4'-P-C4' energy: -94.562 flat angles P-C4'-P energy: -58.652 tors. eta vs tors. theta energy: -111.930 Dist. restrs. and SS energy: 3.935 (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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1420.118819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.118819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.291217 (E_RNA) where: Base-Base interactions energy: -963.045 where: short stacking energy: -422.445 Base-Backbone interact. energy: -2.726 local terms energy: -459.520074 where: bonds (distance) C4'-P energy: -80.870 bonds (distance) P-C4' energy: -95.286 flat angles C4'-P-C4' energy: -83.116 flat angles P-C4'-P energy: -72.212 tors. eta vs tors. theta energy: -128.036 Dist. restrs. and SS energy: 5.172 (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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1302.141392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.141392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.396830 (E_RNA) where: Base-Base interactions energy: -908.116 where: short stacking energy: -385.956 Base-Backbone interact. energy: -1.577 local terms energy: -407.703401 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -81.957 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: 15.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1236.262157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.262157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.536829 (E_RNA) where: Base-Base interactions energy: -813.364 where: short stacking energy: -336.257 Base-Backbone interact. energy: -1.468 local terms energy: -426.704146 where: bonds (distance) C4'-P energy: -91.378 bonds (distance) P-C4' energy: -83.946 flat angles C4'-P-C4' energy: -87.003 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1197.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.018823 (E_RNA) where: Base-Base interactions energy: -831.435 where: short stacking energy: -338.914 Base-Backbone interact. energy: -1.207 local terms energy: -372.376942 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -82.582 flat angles C4'-P-C4' energy: -83.475 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -88.150 Dist. restrs. and SS energy: 7.545 (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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -978.855969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.855969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.528589 (E_RNA) where: Base-Base interactions energy: -638.526 where: short stacking energy: -259.439 Base-Backbone interact. energy: 0.781 local terms energy: -348.783675 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -91.585 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -975.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.815503 (E_RNA) where: Base-Base interactions energy: -657.075 where: short stacking energy: -286.564 Base-Backbone interact. energy: -0.973 local terms energy: -322.766712 where: bonds (distance) C4'-P energy: -67.731 bonds (distance) P-C4' energy: -70.961 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: 5.092 (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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -742.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.039372 (E_RNA) where: Base-Base interactions energy: -457.718 where: short stacking energy: -200.352 Base-Backbone interact. energy: 3.091 local terms energy: -302.412218 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -77.838 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 14.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -614.868968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.142050 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -166.230 Base-Backbone interact. energy: -2.702 local terms energy: -268.410304 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -71.161 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 15.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1504.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.433720 (E_RNA) where: Base-Base interactions energy: -1035.232 where: short stacking energy: -427.426 Base-Backbone interact. energy: -2.137 local terms energy: -473.064783 where: bonds (distance) C4'-P energy: -99.278 bonds (distance) P-C4' energy: -92.606 flat angles C4'-P-C4' energy: -100.515 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -113.607 Dist. restrs. and SS energy: 6.294 (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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1436.158732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.158732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.144241 (E_RNA) where: Base-Base interactions energy: -992.649 where: short stacking energy: -404.881 Base-Backbone interact. energy: -1.573 local terms energy: -448.922911 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -90.024 flat angles C4'-P-C4' energy: -91.045 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -112.599 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1435.988889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.988889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.725452 (E_RNA) where: Base-Base interactions energy: -961.365 where: short stacking energy: -396.057 Base-Backbone interact. energy: -1.572 local terms energy: -475.788549 where: bonds (distance) C4'-P energy: -94.121 bonds (distance) P-C4' energy: -89.790 flat angles C4'-P-C4' energy: -100.698 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -121.116 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1332.798059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.798059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.117003 (E_RNA) where: Base-Base interactions energy: -915.955 where: short stacking energy: -375.863 Base-Backbone interact. energy: -2.034 local terms energy: -431.128323 where: bonds (distance) C4'-P energy: -87.419 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -92.601 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 16.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1229.311280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.311280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.190977 (E_RNA) where: Base-Base interactions energy: -820.728 where: short stacking energy: -347.847 Base-Backbone interact. energy: 1.627 local terms energy: -418.089966 where: bonds (distance) C4'-P energy: -82.036 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -90.999 flat angles P-C4'-P energy: -68.958 tors. eta vs tors. theta energy: -97.047 Dist. restrs. and SS energy: 7.880 (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: 24 Temperature: 1.150000 Total energy: -1159.739512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.739512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.394185 (E_RNA) where: Base-Base interactions energy: -813.663 where: short stacking energy: -338.047 Base-Backbone interact. energy: -1.182 local terms energy: -350.549189 where: bonds (distance) C4'-P energy: -73.103 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -77.012 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -996.198859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.198859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.450394 (E_RNA) where: Base-Base interactions energy: -670.654 where: short stacking energy: -260.671 Base-Backbone interact. energy: -1.656 local terms energy: -325.140877 where: bonds (distance) C4'-P energy: -69.212 bonds (distance) P-C4' energy: -87.745 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -50.496 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -907.992165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.992165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.084224 (E_RNA) where: Base-Base interactions energy: -605.303 where: short stacking energy: -245.196 Base-Backbone interact. energy: -4.567 local terms energy: -301.213933 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -70.984 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -57.395 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -720.323042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.323042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.094113 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -180.791 Base-Backbone interact. energy: -2.000 local terms energy: -311.707440 where: bonds (distance) C4'-P energy: -94.811 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -624.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.124749 (E_RNA) where: Base-Base interactions energy: -368.766 where: short stacking energy: -155.511 Base-Backbone interact. energy: 2.767 local terms energy: -270.126088 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -73.666 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 11.240 (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: 25 Temperature: 0.900000 Total energy: -1463.644090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.644090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.698691 (E_RNA) where: Base-Base interactions energy: -1006.035 where: short stacking energy: -406.800 Base-Backbone interact. energy: -2.095 local terms energy: -461.568566 where: bonds (distance) C4'-P energy: -89.344 bonds (distance) P-C4' energy: -93.837 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -59.668 tors. eta vs tors. theta energy: -112.848 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1477.254612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.254612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.537267 (E_RNA) where: Base-Base interactions energy: -1019.785 where: short stacking energy: -437.447 Base-Backbone interact. energy: 1.585 local terms energy: -466.336954 where: bonds (distance) C4'-P energy: -84.938 bonds (distance) P-C4' energy: -92.480 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -60.541 tors. eta vs tors. theta energy: -129.771 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1345.133574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.133574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.321586 (E_RNA) where: Base-Base interactions energy: -922.465 where: short stacking energy: -369.314 Base-Backbone interact. energy: 0.751 local terms energy: -431.607350 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -104.577 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1310.142453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.142453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.306983 (E_RNA) where: Base-Base interactions energy: -900.724 where: short stacking energy: -384.098 Base-Backbone interact. energy: -3.190 local terms energy: -421.392936 where: bonds (distance) C4'-P energy: -82.196 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -99.221 Dist. restrs. and SS energy: 15.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1245.447312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.447312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.569066 (E_RNA) where: Base-Base interactions energy: -863.671 where: short stacking energy: -334.403 Base-Backbone interact. energy: -2.525 local terms energy: -391.372969 where: bonds (distance) C4'-P energy: -87.914 bonds (distance) P-C4' energy: -72.252 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1263.271317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.271317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.938793 (E_RNA) where: Base-Base interactions energy: -864.625 where: short stacking energy: -347.706 Base-Backbone interact. energy: -3.588 local terms energy: -399.725933 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -86.753 flat angles C4'-P-C4' energy: -81.768 flat angles P-C4'-P energy: -58.162 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: 4.667 (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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1028.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.602564 (E_RNA) where: Base-Base interactions energy: -705.460 where: short stacking energy: -285.804 Base-Backbone interact. energy: 1.580 local terms energy: -327.723077 where: bonds (distance) C4'-P energy: -71.003 bonds (distance) P-C4' energy: -85.614 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -956.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.225384 (E_RNA) where: Base-Base interactions energy: -639.270 where: short stacking energy: -275.538 Base-Backbone interact. energy: -0.409 local terms energy: -321.546292 where: bonds (distance) C4'-P energy: -66.152 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -749.714798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.714798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314673 (E_RNA) where: Base-Base interactions energy: -467.004 where: short stacking energy: -202.781 Base-Backbone interact. energy: -0.450 local terms energy: -298.859886 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -78.674 flat angles C4'-P-C4' energy: -69.436 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -628.266768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.266768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.611976 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -146.948 Base-Backbone interact. energy: 1.631 local terms energy: -273.649318 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 13.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1524.520838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.520838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.125614 (E_RNA) where: Base-Base interactions energy: -1082.017 where: short stacking energy: -437.889 Base-Backbone interact. energy: -0.724 local terms energy: -446.385010 where: bonds (distance) C4'-P energy: -94.581 bonds (distance) P-C4' energy: -81.283 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -111.441 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1512.321583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.321583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.933734 (E_RNA) where: Base-Base interactions energy: -1042.633 where: short stacking energy: -434.619 Base-Backbone interact. energy: -0.887 local terms energy: -471.413458 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -86.416 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -66.516 tors. eta vs tors. theta energy: -135.315 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1343.288376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.288376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.665485 (E_RNA) where: Base-Base interactions energy: -911.171 where: short stacking energy: -385.819 Base-Backbone interact. energy: -3.752 local terms energy: -434.742669 where: bonds (distance) C4'-P energy: -79.807 bonds (distance) P-C4' energy: -87.901 flat angles C4'-P-C4' energy: -100.919 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -114.424 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1308.966639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.966639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.628265 (E_RNA) where: Base-Base interactions energy: -903.315 where: short stacking energy: -367.500 Base-Backbone interact. energy: -0.995 local terms energy: -420.317754 where: bonds (distance) C4'-P energy: -81.105 bonds (distance) P-C4' energy: -80.422 flat angles C4'-P-C4' energy: -93.479 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -102.459 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1329.146085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.146085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.703413 (E_RNA) where: Base-Base interactions energy: -925.241 where: short stacking energy: -383.671 Base-Backbone interact. energy: -0.996 local terms energy: -409.466918 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -100.270 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1223.637116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.637116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.300505 (E_RNA) where: Base-Base interactions energy: -841.715 where: short stacking energy: -359.661 Base-Backbone interact. energy: -1.876 local terms energy: -389.709770 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -72.015 flat angles C4'-P-C4' energy: -83.318 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -99.812 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -990.435737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.435737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.952289 (E_RNA) where: Base-Base interactions energy: -642.282 where: short stacking energy: -265.829 Base-Backbone interact. energy: -3.666 local terms energy: -349.004018 where: bonds (distance) C4'-P energy: -72.793 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -66.898 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -913.486444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.486444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.188327 (E_RNA) where: Base-Base interactions energy: -598.542 where: short stacking energy: -254.341 Base-Backbone interact. energy: -0.589 local terms energy: -318.057469 where: bonds (distance) C4'-P energy: -80.636 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -755.145532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.145532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.400163 (E_RNA) where: Base-Base interactions energy: -483.730 where: short stacking energy: -210.750 Base-Backbone interact. energy: 1.428 local terms energy: -289.097329 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 16.255 (S_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: 26 Temperature: 1.350000 Total energy: -684.501476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.501476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.756109 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -193.946 Base-Backbone interact. energy: -1.018 local terms energy: -284.259677 where: bonds (distance) C4'-P energy: -82.925 bonds (distance) P-C4' energy: -81.098 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1507.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.317856 (E_RNA) where: Base-Base interactions energy: -1040.221 where: short stacking energy: -422.607 Base-Backbone interact. energy: -3.723 local terms energy: -468.373917 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -102.586 flat angles C4'-P-C4' energy: -95.642 flat angles P-C4'-P energy: -64.017 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: 4.332 (S_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: 27 Temperature: 0.950000 Total energy: -1529.777280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.777280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.359198 (E_RNA) where: Base-Base interactions energy: -1055.323 where: short stacking energy: -442.296 Base-Backbone interact. energy: -3.035 local terms energy: -473.001440 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -85.865 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -70.655 tors. eta vs tors. theta energy: -132.147 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1333.065026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.065026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.818054 (E_RNA) where: Base-Base interactions energy: -904.635 where: short stacking energy: -399.391 Base-Backbone interact. energy: -3.631 local terms energy: -428.552324 where: bonds (distance) C4'-P energy: -74.811 bonds (distance) P-C4' energy: -85.896 flat angles C4'-P-C4' energy: -97.915 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -104.745 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1370.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.909655 (E_RNA) where: Base-Base interactions energy: -933.870 where: short stacking energy: -376.376 Base-Backbone interact. energy: -1.071 local terms energy: -442.968514 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -99.674 flat angles P-C4'-P energy: -62.742 tors. eta vs tors. theta energy: -108.823 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1227.238068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.238068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.683956 (E_RNA) where: Base-Base interactions energy: -841.782 where: short stacking energy: -333.597 Base-Backbone interact. energy: 1.979 local terms energy: -399.880713 where: bonds (distance) C4'-P energy: -77.084 bonds (distance) P-C4' energy: -75.198 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 12.446 (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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1161.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.038126 (E_RNA) where: Base-Base interactions energy: -781.669 where: short stacking energy: -316.521 Base-Backbone interact. energy: -1.669 local terms energy: -390.700638 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -89.008 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 12.763 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -992.432025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.880551 (E_RNA) where: Base-Base interactions energy: -644.732 where: short stacking energy: -267.792 Base-Backbone interact. energy: 2.458 local terms energy: -358.606947 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -79.106 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -74.199 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -875.608685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.608685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.132058 (E_RNA) where: Base-Base interactions energy: -554.606 where: short stacking energy: -242.131 Base-Backbone interact. energy: -1.668 local terms energy: -323.857775 where: bonds (distance) C4'-P energy: -88.590 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -79.614 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -719.073893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.073893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.389310 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -221.677 Base-Backbone interact. energy: -0.915 local terms energy: -299.052204 where: bonds (distance) C4'-P energy: -79.477 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -75.483 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 20.315 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -699.422961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.269406 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -183.629 Base-Backbone interact. energy: -4.498 local terms energy: -274.849170 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 10.846 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1530.393568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.393568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.972305 (E_RNA) where: Base-Base interactions energy: -1056.612 where: short stacking energy: -428.093 Base-Backbone interact. energy: -3.580 local terms energy: -474.779974 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -90.945 flat angles C4'-P-C4' energy: -104.682 flat angles P-C4'-P energy: -78.626 tors. eta vs tors. theta energy: -113.968 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1530.807684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.807684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.352686 (E_RNA) where: Base-Base interactions energy: -1060.520 where: short stacking energy: -420.110 Base-Backbone interact. energy: -0.744 local terms energy: -472.089099 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -92.797 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -70.186 tors. eta vs tors. theta energy: -127.633 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1464.658131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.658131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.595144 (E_RNA) where: Base-Base interactions energy: -1028.475 where: short stacking energy: -442.539 Base-Backbone interact. energy: -2.703 local terms energy: -436.416619 where: bonds (distance) C4'-P energy: -78.399 bonds (distance) P-C4' energy: -87.924 flat angles C4'-P-C4' energy: -93.224 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -123.864 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1335.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.056997 (E_RNA) where: Base-Base interactions energy: -912.348 where: short stacking energy: -381.433 Base-Backbone interact. energy: -0.956 local terms energy: -423.753623 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -77.574 flat angles C4'-P-C4' energy: -98.818 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -107.397 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1270.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.467075 (E_RNA) where: Base-Base interactions energy: -887.165 where: short stacking energy: -362.792 Base-Backbone interact. energy: 6.862 local terms energy: -409.164094 where: bonds (distance) C4'-P energy: -86.315 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -94.520 flat angles P-C4'-P energy: -54.066 tors. eta vs tors. theta energy: -107.327 Dist. restrs. and SS energy: 18.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1159.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.890017 (E_RNA) where: Base-Base interactions energy: -802.666 where: short stacking energy: -342.637 Base-Backbone interact. energy: -2.030 local terms energy: -366.193514 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -82.127 flat angles C4'-P-C4' energy: -85.051 flat angles P-C4'-P energy: -51.546 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1015.627667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.627667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.004347 (E_RNA) where: Base-Base interactions energy: -660.699 where: short stacking energy: -285.132 Base-Backbone interact. energy: 3.500 local terms energy: -367.805955 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -91.857 flat angles C4'-P-C4' energy: -94.974 flat angles P-C4'-P energy: -59.821 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -914.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.173706 (E_RNA) where: Base-Base interactions energy: -572.499 where: short stacking energy: -265.380 Base-Backbone interact. energy: -1.291 local terms energy: -344.384235 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 3.928 (S_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: 28 Temperature: 1.300000 Total energy: -766.705569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.705569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.736249 (E_RNA) where: Base-Base interactions energy: -481.945 where: short stacking energy: -198.185 Base-Backbone interact. energy: 0.445 local terms energy: -293.235404 where: bonds (distance) C4'-P energy: -73.851 bonds (distance) P-C4' energy: -80.958 flat angles C4'-P-C4' energy: -86.883 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 8.031 (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: 28 Temperature: 1.350000 Total energy: -667.229226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.229226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.236158 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.022 local terms energy: -280.700747 where: bonds (distance) C4'-P energy: -78.056 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1501.199813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.199813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.662378 (E_RNA) where: Base-Base interactions energy: -1050.096 where: short stacking energy: -426.055 Base-Backbone interact. energy: -1.341 local terms energy: -455.225639 where: bonds (distance) C4'-P energy: -92.417 bonds (distance) P-C4' energy: -102.626 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1511.917140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.917140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.125756 (E_RNA) where: Base-Base interactions energy: -1052.441 where: short stacking energy: -425.991 Base-Backbone interact. energy: 0.007 local terms energy: -462.691592 where: bonds (distance) C4'-P energy: -89.845 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -102.202 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -126.694 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1440.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.666519 (E_RNA) where: Base-Base interactions energy: -988.410 where: short stacking energy: -416.390 Base-Backbone interact. energy: -0.625 local terms energy: -458.632135 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -80.654 flat angles C4'-P-C4' energy: -106.116 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -124.754 Dist. restrs. and SS energy: 7.426 (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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1252.723631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.723631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.047300 (E_RNA) where: Base-Base interactions energy: -846.882 where: short stacking energy: -355.345 Base-Backbone interact. energy: -0.749 local terms energy: -414.416794 where: bonds (distance) C4'-P energy: -86.855 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -74.044 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1205.777387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.777387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.137063 (E_RNA) where: Base-Base interactions energy: -832.535 where: short stacking energy: -340.873 Base-Backbone interact. energy: -3.791 local terms energy: -384.811235 where: bonds (distance) C4'-P energy: -71.965 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -96.536 Dist. restrs. and SS energy: 15.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1148.608659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.608659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.216198 (E_RNA) where: Base-Base interactions energy: -796.376 where: short stacking energy: -338.296 Base-Backbone interact. energy: -1.065 local terms energy: -357.775338 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -68.933 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: 6.608 (S_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: 29 Temperature: 1.200000 Total energy: -956.475738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.475738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.892997 (E_RNA) where: Base-Base interactions energy: -646.893 where: short stacking energy: -283.296 Base-Backbone interact. energy: 2.194 local terms energy: -319.193753 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -87.192 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 7.417 (S_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: 29 Temperature: 1.250000 Total energy: -943.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.005967 (E_RNA) where: Base-Base interactions energy: -617.080 where: short stacking energy: -279.901 Base-Backbone interact. energy: -3.342 local terms energy: -327.583892 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -749.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.661163 (E_RNA) where: Base-Base interactions energy: -469.067 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.602 local terms energy: -286.992141 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -80.762 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -721.626394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.626394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.740650 (E_RNA) where: Base-Base interactions energy: -474.125 where: short stacking energy: -206.206 Base-Backbone interact. energy: -0.402 local terms energy: -261.213998 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -50.280 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 14.114 (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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1549.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.827404 (E_RNA) where: Base-Base interactions energy: -1091.123 where: short stacking energy: -440.374 Base-Backbone interact. energy: -0.183 local terms energy: -460.522194 where: bonds (distance) C4'-P energy: -82.810 bonds (distance) P-C4' energy: -82.607 flat angles C4'-P-C4' energy: -103.491 flat angles P-C4'-P energy: -69.555 tors. eta vs tors. theta energy: -122.060 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1480.453505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.453505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.389375 (E_RNA) where: Base-Base interactions energy: -1036.331 where: short stacking energy: -427.025 Base-Backbone interact. energy: 0.633 local terms energy: -450.691227 where: bonds (distance) C4'-P energy: -91.835 bonds (distance) P-C4' energy: -92.574 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -108.862 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1436.118420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.118420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.751207 (E_RNA) where: Base-Base interactions energy: -979.864 where: short stacking energy: -392.487 Base-Backbone interact. energy: 0.190 local terms energy: -462.076785 where: bonds (distance) C4'-P energy: -88.584 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -95.778 flat angles P-C4'-P energy: -68.538 tors. eta vs tors. theta energy: -122.275 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1278.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.367911 (E_RNA) where: Base-Base interactions energy: -856.391 where: short stacking energy: -357.169 Base-Backbone interact. energy: -3.881 local terms energy: -426.095589 where: bonds (distance) C4'-P energy: -77.192 bonds (distance) P-C4' energy: -90.263 flat angles C4'-P-C4' energy: -94.536 flat angles P-C4'-P energy: -72.489 tors. eta vs tors. theta energy: -91.616 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1243.989350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.989350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.190124 (E_RNA) where: Base-Base interactions energy: -846.684 where: short stacking energy: -352.192 Base-Backbone interact. energy: -3.690 local terms energy: -407.816406 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -90.158 flat angles P-C4'-P energy: -56.131 tors. eta vs tors. theta energy: -112.003 Dist. restrs. and SS energy: 14.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1140.339279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.339279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.609507 (E_RNA) where: Base-Base interactions energy: -759.359 where: short stacking energy: -339.006 Base-Backbone interact. energy: -0.304 local terms energy: -384.946463 where: bonds (distance) C4'-P energy: -86.723 bonds (distance) P-C4' energy: -82.331 flat angles C4'-P-C4' energy: -78.583 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -87.105 Dist. restrs. and SS energy: 4.270 (S_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: 30 Temperature: 1.200000 Total energy: -982.184628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.184628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.256968 (E_RNA) where: Base-Base interactions energy: -652.878 where: short stacking energy: -273.383 Base-Backbone interact. energy: 0.837 local terms energy: -337.215472 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -79.260 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -921.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.822245 (E_RNA) where: Base-Base interactions energy: -607.610 where: short stacking energy: -255.315 Base-Backbone interact. energy: 1.178 local terms energy: -319.390746 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -65.030 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -53.647 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: 4.619 (S_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: 30 Temperature: 1.300000 Total energy: -764.129735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.129735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.245770 (E_RNA) where: Base-Base interactions energy: -491.291 where: short stacking energy: -210.533 Base-Backbone interact. energy: 3.525 local terms energy: -290.480447 where: bonds (distance) C4'-P energy: -64.994 bonds (distance) P-C4' energy: -80.687 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 14.116 (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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -730.891711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.891711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.306285 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -190.160 Base-Backbone interact. energy: 2.094 local terms energy: -299.105545 where: bonds (distance) C4'-P energy: -88.318 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1571.228811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.228811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.394490 (E_RNA) where: Base-Base interactions energy: -1072.238 where: short stacking energy: -435.457 Base-Backbone interact. energy: -3.629 local terms energy: -497.527416 where: bonds (distance) C4'-P energy: -94.803 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -101.943 flat angles P-C4'-P energy: -73.773 tors. eta vs tors. theta energy: -135.689 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1496.695371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.695371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.920786 (E_RNA) where: Base-Base interactions energy: -1042.380 where: short stacking energy: -420.122 Base-Backbone interact. energy: -3.675 local terms energy: -465.866567 where: bonds (distance) C4'-P energy: -79.457 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -95.163 flat angles P-C4'-P energy: -77.382 tors. eta vs tors. theta energy: -133.366 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1429.408695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.408695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.731672 (E_RNA) where: Base-Base interactions energy: -1019.732 where: short stacking energy: -402.437 Base-Backbone interact. energy: 1.936 local terms energy: -414.935514 where: bonds (distance) C4'-P energy: -77.550 bonds (distance) P-C4' energy: -82.481 flat angles C4'-P-C4' energy: -87.947 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -110.815 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1312.457566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.457566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.791235 (E_RNA) where: Base-Base interactions energy: -894.837 where: short stacking energy: -385.089 Base-Backbone interact. energy: 0.505 local terms energy: -424.458802 where: bonds (distance) C4'-P energy: -79.933 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -92.184 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -110.444 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1219.208875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.208875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.759488 (E_RNA) where: Base-Base interactions energy: -818.945 where: short stacking energy: -322.917 Base-Backbone interact. energy: 3.897 local terms energy: -416.711863 where: bonds (distance) C4'-P energy: -81.651 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -97.512 flat angles P-C4'-P energy: -64.506 tors. eta vs tors. theta energy: -103.526 Dist. restrs. and SS energy: 12.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1197.863244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.863244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.423155 (E_RNA) where: Base-Base interactions energy: -813.297 where: short stacking energy: -360.365 Base-Backbone interact. energy: -0.896 local terms energy: -387.230487 where: bonds (distance) C4'-P energy: -68.335 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -87.094 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -90.528 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1003.550990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.550990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.177529 (E_RNA) where: Base-Base interactions energy: -663.417 where: short stacking energy: -298.287 Base-Backbone interact. energy: 2.574 local terms energy: -350.333742 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -91.990 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -960.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.254684 (E_RNA) where: Base-Base interactions energy: -620.776 where: short stacking energy: -277.694 Base-Backbone interact. energy: -2.609 local terms energy: -340.869933 where: bonds (distance) C4'-P energy: -84.166 bonds (distance) P-C4' energy: -79.818 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -789.851999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.851999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.987636 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -231.666 Base-Backbone interact. energy: 1.403 local terms energy: -296.302499 where: bonds (distance) C4'-P energy: -77.275 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -729.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.607138 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -200.397 Base-Backbone interact. energy: 1.977 local terms energy: -313.672853 where: bonds (distance) C4'-P energy: -75.618 bonds (distance) P-C4' energy: -85.241 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 14.681 (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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1587.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.360507 (E_RNA) where: Base-Base interactions energy: -1096.200 where: short stacking energy: -454.918 Base-Backbone interact. energy: 0.528 local terms energy: -493.688914 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -99.131 flat angles P-C4'-P energy: -74.135 tors. eta vs tors. theta energy: -141.454 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1500.232584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.232584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.061429 (E_RNA) where: Base-Base interactions energy: -1026.476 where: short stacking energy: -431.086 Base-Backbone interact. energy: -0.783 local terms energy: -482.802957 where: bonds (distance) C4'-P energy: -97.321 bonds (distance) P-C4' energy: -80.254 flat angles C4'-P-C4' energy: -101.175 flat angles P-C4'-P energy: -78.114 tors. eta vs tors. theta energy: -125.939 Dist. restrs. and SS energy: 9.829 (S_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: 32 Temperature: 1.000000 Total energy: -1432.565058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.565058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.740684 (E_RNA) where: Base-Base interactions energy: -1003.532 where: short stacking energy: -391.631 Base-Backbone interact. energy: 2.272 local terms energy: -435.481092 where: bonds (distance) C4'-P energy: -82.218 bonds (distance) P-C4' energy: -89.728 flat angles C4'-P-C4' energy: -93.123 flat angles P-C4'-P energy: -61.917 tors. eta vs tors. theta energy: -108.495 Dist. restrs. and SS energy: 4.176 (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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1288.809199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.809199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.805396 (E_RNA) where: Base-Base interactions energy: -881.717 where: short stacking energy: -376.490 Base-Backbone interact. energy: -2.239 local terms energy: -410.849154 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -84.794 flat angles C4'-P-C4' energy: -96.106 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1254.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.960196 (E_RNA) where: Base-Base interactions energy: -836.471 where: short stacking energy: -341.329 Base-Backbone interact. energy: -1.188 local terms energy: -420.300430 where: bonds (distance) C4'-P energy: -88.615 bonds (distance) P-C4' energy: -70.231 flat angles C4'-P-C4' energy: -98.402 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -100.080 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1200.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.352111 (E_RNA) where: Base-Base interactions energy: -810.709 where: short stacking energy: -329.055 Base-Backbone interact. energy: -0.209 local terms energy: -411.433711 where: bonds (distance) C4'-P energy: -86.330 bonds (distance) P-C4' energy: -81.646 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -113.503 Dist. restrs. and SS energy: 21.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1008.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.833538 (E_RNA) where: Base-Base interactions energy: -672.356 where: short stacking energy: -279.730 Base-Backbone interact. energy: -0.634 local terms energy: -336.843205 where: bonds (distance) C4'-P energy: -75.749 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -85.547 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -56.780 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -935.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.828356 (E_RNA) where: Base-Base interactions energy: -595.330 where: short stacking energy: -254.058 Base-Backbone interact. energy: -0.653 local terms energy: -343.845143 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -74.637 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -65.717 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -754.039394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.039394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.828331 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -203.828 Base-Backbone interact. energy: 0.997 local terms energy: -313.014168 where: bonds (distance) C4'-P energy: -73.823 bonds (distance) P-C4' energy: -87.834 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -726.931161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.931161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.514225 (E_RNA) where: Base-Base interactions energy: -476.599 where: short stacking energy: -190.869 Base-Backbone interact. energy: -1.767 local terms energy: -252.148443 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -34.712 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1600.872612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.872612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.685991 (E_RNA) where: Base-Base interactions energy: -1088.299 where: short stacking energy: -454.240 Base-Backbone interact. energy: -1.986 local terms energy: -513.401488 where: bonds (distance) C4'-P energy: -96.790 bonds (distance) P-C4' energy: -104.822 flat angles C4'-P-C4' energy: -102.812 flat angles P-C4'-P energy: -70.703 tors. eta vs tors. theta energy: -138.275 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1511.103822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.103822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.556659 (E_RNA) where: Base-Base interactions energy: -1032.667 where: short stacking energy: -432.722 Base-Backbone interact. energy: 1.200 local terms energy: -491.089384 where: bonds (distance) C4'-P energy: -92.134 bonds (distance) P-C4' energy: -95.328 flat angles C4'-P-C4' energy: -100.592 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -128.762 Dist. restrs. and SS energy: 11.453 (S_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: 33 Temperature: 1.000000 Total energy: -1462.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.974573 (E_RNA) where: Base-Base interactions energy: -1043.094 where: short stacking energy: -409.048 Base-Backbone interact. energy: -4.352 local terms energy: -421.527991 where: bonds (distance) C4'-P energy: -85.901 bonds (distance) P-C4' energy: -82.883 flat angles C4'-P-C4' energy: -83.240 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -109.463 Dist. restrs. and SS energy: 6.254 (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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1285.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.212688 (E_RNA) where: Base-Base interactions energy: -861.218 where: short stacking energy: -341.991 Base-Backbone interact. energy: -3.131 local terms energy: -425.863455 where: bonds (distance) C4'-P energy: -92.496 bonds (distance) P-C4' energy: -84.230 flat angles C4'-P-C4' energy: -95.843 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 4.741 (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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1251.753347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.753347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.568544 (E_RNA) where: Base-Base interactions energy: -866.782 where: short stacking energy: -358.154 Base-Backbone interact. energy: -2.743 local terms energy: -387.043731 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -83.165 flat angles C4'-P-C4' energy: -81.357 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1182.128056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.128056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.355936 (E_RNA) where: Base-Base interactions energy: -798.399 where: short stacking energy: -320.705 Base-Backbone interact. energy: -0.916 local terms energy: -402.041059 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -101.904 Dist. restrs. and SS energy: 19.228 (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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -989.798223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.935422 (E_RNA) where: Base-Base interactions energy: -644.303 where: short stacking energy: -260.056 Base-Backbone interact. energy: -1.276 local terms energy: -347.356900 where: bonds (distance) C4'-P energy: -71.372 bonds (distance) P-C4' energy: -88.745 flat angles C4'-P-C4' energy: -85.597 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -54.224 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: 33 Temperature: 1.250000 Total energy: -1002.565973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.565973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.410811 (E_RNA) where: Base-Base interactions energy: -651.567 where: short stacking energy: -299.368 Base-Backbone interact. energy: -0.106 local terms energy: -363.737806 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -65.486 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -815.874279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.874279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.746997 (E_RNA) where: Base-Base interactions energy: -507.772 where: short stacking energy: -236.796 Base-Backbone interact. energy: 0.685 local terms energy: -315.659392 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -67.908 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -728.144589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.144589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.670461 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -180.417 Base-Backbone interact. energy: -1.426 local terms energy: -270.050360 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1585.617181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.617181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.097919 (E_RNA) where: Base-Base interactions energy: -1107.704 where: short stacking energy: -454.972 Base-Backbone interact. energy: -0.697 local terms energy: -482.697116 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -101.355 flat angles C4'-P-C4' energy: -96.419 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -137.200 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1498.217286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.217286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.729798 (E_RNA) where: Base-Base interactions energy: -1041.891 where: short stacking energy: -436.921 Base-Backbone interact. energy: 1.430 local terms energy: -471.268939 where: bonds (distance) C4'-P energy: -89.912 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -97.694 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 13.513 (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: 34 Temperature: 1.000000 Total energy: -1468.705259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.705259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.026622 (E_RNA) where: Base-Base interactions energy: -1036.529 where: short stacking energy: -415.924 Base-Backbone interact. energy: -3.849 local terms energy: -433.648327 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -100.130 flat angles P-C4'-P energy: -53.443 tors. eta vs tors. theta energy: -117.682 Dist. restrs. and SS energy: 5.321 (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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1293.480962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.480962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.685347 (E_RNA) where: Base-Base interactions energy: -880.359 where: short stacking energy: -360.138 Base-Backbone interact. energy: -1.801 local terms energy: -415.524749 where: bonds (distance) C4'-P energy: -97.834 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -97.369 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -87.599 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1234.466598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.466598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.783988 (E_RNA) where: Base-Base interactions energy: -843.408 where: short stacking energy: -364.219 Base-Backbone interact. energy: -2.396 local terms energy: -410.980079 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -97.005 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -107.367 Dist. restrs. and SS energy: 22.317 (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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1176.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.104519 (E_RNA) where: Base-Base interactions energy: -797.363 where: short stacking energy: -335.997 Base-Backbone interact. energy: -1.506 local terms energy: -385.234705 where: bonds (distance) C4'-P energy: -63.953 bonds (distance) P-C4' energy: -85.124 flat angles C4'-P-C4' energy: -80.075 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -95.020 Dist. restrs. and SS energy: 7.250 (S_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: 34 Temperature: 1.200000 Total energy: -1047.906762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.906762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.634789 (E_RNA) where: Base-Base interactions energy: -673.837 where: short stacking energy: -278.748 Base-Backbone interact. energy: -0.082 local terms energy: -376.715612 where: bonds (distance) C4'-P energy: -70.342 bonds (distance) P-C4' energy: -87.198 flat angles C4'-P-C4' energy: -94.862 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -61.651 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -944.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.958412 (E_RNA) where: Base-Base interactions energy: -605.378 where: short stacking energy: -271.331 Base-Backbone interact. energy: -1.156 local terms energy: -344.424426 where: bonds (distance) C4'-P energy: -72.123 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -87.632 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -785.121194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.121194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.359924 (E_RNA) where: Base-Base interactions energy: -485.512 where: short stacking energy: -216.178 Base-Backbone interact. energy: -2.467 local terms energy: -307.380903 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -74.077 flat angles C4'-P-C4' energy: -76.670 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -661.239872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.239872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.464619 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -194.076 Base-Backbone interact. energy: -0.240 local terms energy: -251.840894 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 20.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1597.733462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.733462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.482974 (E_RNA) where: Base-Base interactions energy: -1107.730 where: short stacking energy: -451.291 Base-Backbone interact. energy: -3.364 local terms energy: -489.389472 where: bonds (distance) C4'-P energy: -88.360 bonds (distance) P-C4' energy: -99.784 flat angles C4'-P-C4' energy: -105.200 flat angles P-C4'-P energy: -62.392 tors. eta vs tors. theta energy: -133.654 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1542.830626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.830626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.576534 (E_RNA) where: Base-Base interactions energy: -1055.436 where: short stacking energy: -451.003 Base-Backbone interact. energy: -3.362 local terms energy: -494.778260 where: bonds (distance) C4'-P energy: -98.925 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -68.082 tors. eta vs tors. theta energy: -132.283 Dist. restrs. and SS energy: 10.746 (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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1483.634392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.634392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.766925 (E_RNA) where: Base-Base interactions energy: -1040.908 where: short stacking energy: -412.797 Base-Backbone interact. energy: -1.430 local terms energy: -448.428212 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -110.549 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -116.968 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1265.482594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.482594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.420455 (E_RNA) where: Base-Base interactions energy: -851.451 where: short stacking energy: -372.551 Base-Backbone interact. energy: -1.033 local terms energy: -418.935514 where: bonds (distance) C4'-P energy: -81.341 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -65.256 tors. eta vs tors. theta energy: -94.569 Dist. restrs. and SS energy: 5.938 (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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1237.057115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.057115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.845092 (E_RNA) where: Base-Base interactions energy: -839.244 where: short stacking energy: -351.951 Base-Backbone interact. energy: 0.150 local terms energy: -417.750398 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -84.271 flat angles C4'-P-C4' energy: -101.643 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -104.205 Dist. restrs. and SS energy: 19.788 (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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1096.863864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.863864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.843982 (E_RNA) where: Base-Base interactions energy: -720.910 where: short stacking energy: -300.662 Base-Backbone interact. energy: -0.931 local terms energy: -378.003417 where: bonds (distance) C4'-P energy: -81.458 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -82.018 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -72.975 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1184.562007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.562007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.620002 (E_RNA) where: Base-Base interactions energy: -798.911 where: short stacking energy: -323.064 Base-Backbone interact. energy: -0.385 local terms energy: -394.323630 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -86.354 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -90.013 Dist. restrs. and SS energy: 9.058 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -897.948029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.948029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.590690 (E_RNA) where: Base-Base interactions energy: -575.229 where: short stacking energy: -262.840 Base-Backbone interact. energy: -1.317 local terms energy: -326.045419 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -44.979 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -762.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.054430 (E_RNA) where: Base-Base interactions energy: -472.061 where: short stacking energy: -207.835 Base-Backbone interact. energy: 2.244 local terms energy: -300.237338 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -80.358 flat angles C4'-P-C4' energy: -79.027 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 7.533 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -681.971433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.971433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.904556 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -187.476 Base-Backbone interact. energy: -5.351 local terms energy: -275.154710 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 10.933 (S_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: -1594.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.988500 (E_RNA) where: Base-Base interactions energy: -1105.966 where: short stacking energy: -466.484 Base-Backbone interact. energy: -1.043 local terms energy: -490.979766 where: bonds (distance) C4'-P energy: -79.712 bonds (distance) P-C4' energy: -100.413 flat angles C4'-P-C4' energy: -103.048 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -135.411 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1526.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.565191 (E_RNA) where: Base-Base interactions energy: -1059.946 where: short stacking energy: -451.989 Base-Backbone interact. energy: -2.491 local terms energy: -473.128283 where: bonds (distance) C4'-P energy: -94.955 bonds (distance) P-C4' energy: -82.439 flat angles C4'-P-C4' energy: -95.302 flat angles P-C4'-P energy: -62.898 tors. eta vs tors. theta energy: -137.533 Dist. restrs. and SS energy: 8.706 (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: 36 Temperature: 1.000000 Total energy: -1429.558150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.558150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.970017 (E_RNA) where: Base-Base interactions energy: -1000.360 where: short stacking energy: -388.414 Base-Backbone interact. energy: -0.469 local terms energy: -434.141857 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -94.901 flat angles C4'-P-C4' energy: -96.614 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -104.750 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1277.107144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.107144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.860984 (E_RNA) where: Base-Base interactions energy: -881.352 where: short stacking energy: -342.024 Base-Backbone interact. energy: 2.975 local terms energy: -407.483950 where: bonds (distance) C4'-P energy: -82.986 bonds (distance) P-C4' energy: -75.970 flat angles C4'-P-C4' energy: -103.971 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -87.649 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1279.048571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.048571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.107914 (E_RNA) where: Base-Base interactions energy: -864.927 where: short stacking energy: -373.414 Base-Backbone interact. energy: -3.040 local terms energy: -429.140758 where: bonds (distance) C4'-P energy: -89.850 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -99.744 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -119.305 Dist. restrs. and SS energy: 18.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1143.124758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.124758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.177802 (E_RNA) where: Base-Base interactions energy: -761.234 where: short stacking energy: -316.055 Base-Backbone interact. energy: -4.113 local terms energy: -379.830867 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -81.385 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1191.501972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.501972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.155146 (E_RNA) where: Base-Base interactions energy: -815.010 where: short stacking energy: -339.712 Base-Backbone interact. energy: -2.813 local terms energy: -381.331984 where: bonds (distance) C4'-P energy: -90.613 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 7.653 (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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -935.234142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.234142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.045911 (E_RNA) where: Base-Base interactions energy: -616.734 where: short stacking energy: -274.273 Base-Backbone interact. energy: -2.954 local terms energy: -318.358316 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -86.761 flat angles C4'-P-C4' energy: -76.787 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -46.772 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -777.687311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.687311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.892103 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -218.032 Base-Backbone interact. energy: 0.236 local terms energy: -303.061406 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -87.084 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -708.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.126893 (E_RNA) where: Base-Base interactions energy: -473.467 where: short stacking energy: -201.239 Base-Backbone interact. energy: 0.380 local terms energy: -259.039814 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 23.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1588.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.111751 (E_RNA) where: Base-Base interactions energy: -1115.179 where: short stacking energy: -466.017 Base-Backbone interact. energy: -3.287 local terms energy: -476.645772 where: bonds (distance) C4'-P energy: -93.297 bonds (distance) P-C4' energy: -92.593 flat angles C4'-P-C4' energy: -92.705 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -133.249 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1476.999625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.999625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.883806 (E_RNA) where: Base-Base interactions energy: -1045.927 where: short stacking energy: -415.745 Base-Backbone interact. energy: -1.921 local terms energy: -434.036254 where: bonds (distance) C4'-P energy: -81.956 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -96.630 flat angles P-C4'-P energy: -64.925 tors. eta vs tors. theta energy: -115.173 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1475.486031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.486031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.477471 (E_RNA) where: Base-Base interactions energy: -997.850 where: short stacking energy: -426.718 Base-Backbone interact. energy: -0.847 local terms energy: -481.780640 where: bonds (distance) C4'-P energy: -78.302 bonds (distance) P-C4' energy: -91.594 flat angles C4'-P-C4' energy: -102.852 flat angles P-C4'-P energy: -72.426 tors. eta vs tors. theta energy: -136.607 Dist. restrs. and SS energy: 4.991 (S_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: 37 Temperature: 1.050000 Total energy: -1335.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.992210 (E_RNA) where: Base-Base interactions energy: -925.647 where: short stacking energy: -368.796 Base-Backbone interact. energy: -1.084 local terms energy: -416.260429 where: bonds (distance) C4'-P energy: -82.701 bonds (distance) P-C4' energy: -81.909 flat angles C4'-P-C4' energy: -95.374 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -99.052 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1285.349326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.559248 (E_RNA) where: Base-Base interactions energy: -885.248 where: short stacking energy: -349.459 Base-Backbone interact. energy: 1.055 local terms energy: -414.366686 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -85.852 flat angles C4'-P-C4' energy: -79.612 flat angles P-C4'-P energy: -65.927 tors. eta vs tors. theta energy: -103.317 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1225.468747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.468747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.808811 (E_RNA) where: Base-Base interactions energy: -860.432 where: short stacking energy: -338.807 Base-Backbone interact. energy: -2.026 local terms energy: -369.350383 where: bonds (distance) C4'-P energy: -91.940 bonds (distance) P-C4' energy: -90.897 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -72.155 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1115.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.084690 (E_RNA) where: Base-Base interactions energy: -761.468 where: short stacking energy: -297.180 Base-Backbone interact. energy: -2.889 local terms energy: -354.728059 where: bonds (distance) C4'-P energy: -79.221 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -933.946475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.913202 (E_RNA) where: Base-Base interactions energy: -600.058 where: short stacking energy: -264.027 Base-Backbone interact. energy: -4.391 local terms energy: -334.463879 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -78.058 flat angles C4'-P-C4' energy: -79.816 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -787.010157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.995549 (E_RNA) where: Base-Base interactions energy: -497.699 where: short stacking energy: -224.672 Base-Backbone interact. energy: 0.638 local terms energy: -292.934275 where: bonds (distance) C4'-P energy: -70.792 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -36.674 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -690.201195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.201195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.664164 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -193.031 Base-Backbone interact. energy: -2.276 local terms energy: -290.627292 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 18.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1576.929176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.929176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.645660 (E_RNA) where: Base-Base interactions energy: -1076.191 where: short stacking energy: -453.926 Base-Backbone interact. energy: -2.384 local terms energy: -504.070587 where: bonds (distance) C4'-P energy: -94.392 bonds (distance) P-C4' energy: -98.589 flat angles C4'-P-C4' energy: -105.033 flat angles P-C4'-P energy: -61.807 tors. eta vs tors. theta energy: -144.250 Dist. restrs. and SS energy: 5.716 (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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1496.622530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.622530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.645940 (E_RNA) where: Base-Base interactions energy: -1046.572 where: short stacking energy: -419.771 Base-Backbone interact. energy: -2.713 local terms energy: -453.360619 where: bonds (distance) C4'-P energy: -84.214 bonds (distance) P-C4' energy: -94.292 flat angles C4'-P-C4' energy: -99.773 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1491.493450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.493450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.712516 (E_RNA) where: Base-Base interactions energy: -1027.875 where: short stacking energy: -428.303 Base-Backbone interact. energy: -1.409 local terms energy: -468.428597 where: bonds (distance) C4'-P energy: -97.645 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -97.790 flat angles P-C4'-P energy: -63.797 tors. eta vs tors. theta energy: -128.041 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1302.465181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.465181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.291657 (E_RNA) where: Base-Base interactions energy: -900.717 where: short stacking energy: -376.257 Base-Backbone interact. energy: -1.169 local terms energy: -404.405578 where: bonds (distance) C4'-P energy: -84.289 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -94.579 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -91.267 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1299.738628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.738628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.229283 (E_RNA) where: Base-Base interactions energy: -912.524 where: short stacking energy: -364.935 Base-Backbone interact. energy: -2.243 local terms energy: -401.462116 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -84.640 flat angles C4'-P-C4' energy: -79.065 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1270.169523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.169523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.979136 (E_RNA) where: Base-Base interactions energy: -877.733 where: short stacking energy: -381.862 Base-Backbone interact. energy: 0.379 local terms energy: -400.625292 where: bonds (distance) C4'-P energy: -70.720 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -100.313 flat angles P-C4'-P energy: -65.778 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: 7.810 (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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1108.700967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.700967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.069685 (E_RNA) where: Base-Base interactions energy: -746.790 where: short stacking energy: -302.722 Base-Backbone interact. energy: -0.051 local terms energy: -365.229103 where: bonds (distance) C4'-P energy: -80.411 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -82.132 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -68.715 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -963.412522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.412522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.570838 (E_RNA) where: Base-Base interactions energy: -635.154 where: short stacking energy: -271.847 Base-Backbone interact. energy: 0.845 local terms energy: -331.262585 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -82.284 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -61.195 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: 38 Temperature: 1.300000 Total energy: -811.589102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.517881 (E_RNA) where: Base-Base interactions energy: -520.146 where: short stacking energy: -222.621 Base-Backbone interact. energy: 0.808 local terms energy: -301.179798 where: bonds (distance) C4'-P energy: -78.342 bonds (distance) P-C4' energy: -75.856 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -796.632675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.632675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.447492 (E_RNA) where: Base-Base interactions energy: -514.334 where: short stacking energy: -215.415 Base-Backbone interact. energy: 1.622 local terms energy: -295.735100 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 11.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1565.189555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.189555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.186983 (E_RNA) where: Base-Base interactions energy: -1070.350 where: short stacking energy: -457.388 Base-Backbone interact. energy: -1.972 local terms energy: -497.865408 where: bonds (distance) C4'-P energy: -95.199 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -110.634 flat angles P-C4'-P energy: -66.027 tors. eta vs tors. theta energy: -140.419 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1525.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.911590 (E_RNA) where: Base-Base interactions energy: -1059.864 where: short stacking energy: -466.570 Base-Backbone interact. energy: -1.791 local terms energy: -471.257437 where: bonds (distance) C4'-P energy: -79.112 bonds (distance) P-C4' energy: -85.702 flat angles C4'-P-C4' energy: -103.535 flat angles P-C4'-P energy: -63.551 tors. eta vs tors. theta energy: -139.357 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1438.670723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.670723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.209964 (E_RNA) where: Base-Base interactions energy: -1025.453 where: short stacking energy: -397.017 Base-Backbone interact. energy: -1.442 local terms energy: -416.315051 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -79.035 flat angles C4'-P-C4' energy: -98.815 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -99.457 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1281.833283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.833283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.865666 (E_RNA) where: Base-Base interactions energy: -877.071 where: short stacking energy: -363.494 Base-Backbone interact. energy: -1.144 local terms energy: -406.650160 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -87.613 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -91.658 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1306.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.241000 (E_RNA) where: Base-Base interactions energy: -912.966 where: short stacking energy: -389.155 Base-Backbone interact. energy: 2.901 local terms energy: -408.176469 where: bonds (distance) C4'-P energy: -74.268 bonds (distance) P-C4' energy: -73.182 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -59.466 tors. eta vs tors. theta energy: -112.371 Dist. restrs. and SS energy: 12.216 (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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1214.357612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.357612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.466717 (E_RNA) where: Base-Base interactions energy: -833.332 where: short stacking energy: -335.250 Base-Backbone interact. energy: -2.331 local terms energy: -383.804288 where: bonds (distance) C4'-P energy: -84.500 bonds (distance) P-C4' energy: -85.630 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1143.214936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.214936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.341658 (E_RNA) where: Base-Base interactions energy: -769.507 where: short stacking energy: -330.164 Base-Backbone interact. energy: 5.555 local terms energy: -384.389811 where: bonds (distance) C4'-P energy: -75.683 bonds (distance) P-C4' energy: -90.991 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: 5.127 (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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -982.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.321308 (E_RNA) where: Base-Base interactions energy: -665.378 where: short stacking energy: -275.806 Base-Backbone interact. energy: -0.843 local terms energy: -318.100354 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -86.592 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -57.302 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -808.349497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.265915 (E_RNA) where: Base-Base interactions energy: -510.440 where: short stacking energy: -228.977 Base-Backbone interact. energy: -1.613 local terms energy: -300.213338 where: bonds (distance) C4'-P energy: -64.641 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -45.198 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -739.908124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.908124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.247138 (E_RNA) where: Base-Base interactions energy: -484.261 where: short stacking energy: -192.768 Base-Backbone interact. energy: 8.332 local terms energy: -279.318014 where: bonds (distance) C4'-P energy: -68.548 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1583.012744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.012744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.337590 (E_RNA) where: Base-Base interactions energy: -1090.503 where: short stacking energy: -450.375 Base-Backbone interact. energy: -1.788 local terms energy: -497.046716 where: bonds (distance) C4'-P energy: -86.140 bonds (distance) P-C4' energy: -91.548 flat angles C4'-P-C4' energy: -104.776 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -144.127 Dist. restrs. and SS energy: 6.325 (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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1529.189685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.189685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.496724 (E_RNA) where: Base-Base interactions energy: -1023.354 where: short stacking energy: -426.266 Base-Backbone interact. energy: -3.524 local terms energy: -507.618741 where: bonds (distance) C4'-P energy: -103.391 bonds (distance) P-C4' energy: -102.388 flat angles C4'-P-C4' energy: -107.695 flat angles P-C4'-P energy: -64.662 tors. eta vs tors. theta energy: -129.483 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1441.413534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.413534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.802970 (E_RNA) where: Base-Base interactions energy: -1012.456 where: short stacking energy: -410.637 Base-Backbone interact. energy: 0.123 local terms energy: -434.470503 where: bonds (distance) C4'-P energy: -81.185 bonds (distance) P-C4' energy: -98.934 flat angles C4'-P-C4' energy: -95.283 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -101.552 Dist. restrs. and SS energy: 5.389 (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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1316.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.515009 (E_RNA) where: Base-Base interactions energy: -909.853 where: short stacking energy: -360.119 Base-Backbone interact. energy: -3.224 local terms energy: -410.437259 where: bonds (distance) C4'-P energy: -78.891 bonds (distance) P-C4' energy: -85.765 flat angles C4'-P-C4' energy: -89.185 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 6.652 (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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1370.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.872345 (E_RNA) where: Base-Base interactions energy: -960.210 where: short stacking energy: -413.845 Base-Backbone interact. energy: -2.735 local terms energy: -426.926956 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -95.628 flat angles P-C4'-P energy: -54.393 tors. eta vs tors. theta energy: -132.561 Dist. restrs. and SS energy: 18.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1179.984631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.984631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.191575 (E_RNA) where: Base-Base interactions energy: -819.195 where: short stacking energy: -341.988 Base-Backbone interact. energy: 0.014 local terms energy: -366.010343 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -88.278 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -83.464 Dist. restrs. and SS energy: 5.207 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1087.807339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.156527 (E_RNA) where: Base-Base interactions energy: -767.674 where: short stacking energy: -312.983 Base-Backbone interact. energy: 0.066 local terms energy: -326.548253 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -70.690 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 6.349 (S_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: 40 Temperature: 1.250000 Total energy: -981.972039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.972039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.517226 (E_RNA) where: Base-Base interactions energy: -669.898 where: short stacking energy: -254.290 Base-Backbone interact. energy: 1.258 local terms energy: -315.877796 where: bonds (distance) C4'-P energy: -81.304 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -748.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.178057 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -215.954 Base-Backbone interact. energy: -0.465 local terms energy: -300.948559 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 26.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -725.155577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.155577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.425670 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -188.245 Base-Backbone interact. energy: 2.904 local terms energy: -289.738670 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -77.341 flat angles C4'-P-C4' energy: -88.617 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 7.270 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1602.704511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.704511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.532545 (E_RNA) where: Base-Base interactions energy: -1092.058 where: short stacking energy: -463.910 Base-Backbone interact. energy: 0.132 local terms energy: -515.606568 where: bonds (distance) C4'-P energy: -100.553 bonds (distance) P-C4' energy: -91.813 flat angles C4'-P-C4' energy: -110.048 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -141.410 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1537.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.202084 (E_RNA) where: Base-Base interactions energy: -1057.469 where: short stacking energy: -454.523 Base-Backbone interact. energy: -2.356 local terms energy: -488.377298 where: bonds (distance) C4'-P energy: -94.084 bonds (distance) P-C4' energy: -90.826 flat angles C4'-P-C4' energy: -103.232 flat angles P-C4'-P energy: -66.660 tors. eta vs tors. theta energy: -133.576 Dist. restrs. and SS energy: 10.434 (S_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: 41 Temperature: 1.000000 Total energy: -1444.290727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.290727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.959739 (E_RNA) where: Base-Base interactions energy: -978.695 where: short stacking energy: -411.084 Base-Backbone interact. energy: -2.769 local terms energy: -467.496706 where: bonds (distance) C4'-P energy: -88.220 bonds (distance) P-C4' energy: -93.872 flat angles C4'-P-C4' energy: -99.102 flat angles P-C4'-P energy: -71.333 tors. eta vs tors. theta energy: -114.970 Dist. restrs. and SS energy: 4.669 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1415.188214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.188214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.619892 (E_RNA) where: Base-Base interactions energy: -965.172 where: short stacking energy: -422.799 Base-Backbone interact. energy: -1.601 local terms energy: -457.847016 where: bonds (distance) C4'-P energy: -86.447 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -86.391 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -129.512 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1253.424759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.424759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.780334 (E_RNA) where: Base-Base interactions energy: -879.900 where: short stacking energy: -366.715 Base-Backbone interact. energy: -1.691 local terms energy: -378.189370 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -99.467 flat angles P-C4'-P energy: -61.672 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1199.787715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.787715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.643328 (E_RNA) where: Base-Base interactions energy: -844.337 where: short stacking energy: -345.522 Base-Backbone interact. energy: -1.028 local terms energy: -368.278365 where: bonds (distance) C4'-P energy: -76.146 bonds (distance) P-C4' energy: -75.852 flat angles C4'-P-C4' energy: -78.707 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: 13.856 (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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1103.334328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.414881 (E_RNA) where: Base-Base interactions energy: -713.240 where: short stacking energy: -293.724 Base-Backbone interact. energy: -0.986 local terms energy: -393.189592 where: bonds (distance) C4'-P energy: -84.978 bonds (distance) P-C4' energy: -79.434 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -96.297 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -820.366643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.366643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.118119 (E_RNA) where: Base-Base interactions energy: -529.702 where: short stacking energy: -211.207 Base-Backbone interact. energy: -1.608 local terms energy: -304.808244 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 15.751 (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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -889.525112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.525112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.437916 (E_RNA) where: Base-Base interactions energy: -583.767 where: short stacking energy: -236.192 Base-Backbone interact. energy: -3.694 local terms energy: -310.976199 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -45.082 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -738.005128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.867705 (E_RNA) where: Base-Base interactions energy: -437.732 where: short stacking energy: -181.425 Base-Backbone interact. energy: -0.656 local terms energy: -304.479717 where: bonds (distance) C4'-P energy: -82.438 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 4.863 (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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1593.709206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.709206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.569776 (E_RNA) where: Base-Base interactions energy: -1091.532 where: short stacking energy: -458.358 Base-Backbone interact. energy: -2.707 local terms energy: -508.330517 where: bonds (distance) C4'-P energy: -88.155 bonds (distance) P-C4' energy: -94.005 flat angles C4'-P-C4' energy: -111.683 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -150.354 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1525.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.669842 (E_RNA) where: Base-Base interactions energy: -1045.193 where: short stacking energy: -462.975 Base-Backbone interact. energy: -1.582 local terms energy: -488.894697 where: bonds (distance) C4'-P energy: -77.234 bonds (distance) P-C4' energy: -85.594 flat angles C4'-P-C4' energy: -115.896 flat angles P-C4'-P energy: -66.104 tors. eta vs tors. theta energy: -144.067 Dist. restrs. and SS energy: 9.941 (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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1454.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.728026 (E_RNA) where: Base-Base interactions energy: -999.478 where: short stacking energy: -418.306 Base-Backbone interact. energy: -1.630 local terms energy: -468.620443 where: bonds (distance) C4'-P energy: -84.102 bonds (distance) P-C4' energy: -80.753 flat angles C4'-P-C4' energy: -102.092 flat angles P-C4'-P energy: -74.013 tors. eta vs tors. theta energy: -127.661 Dist. restrs. and SS energy: 15.406 (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: 42 Temperature: 1.050000 Total energy: -1391.878068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.878068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.049795 (E_RNA) where: Base-Base interactions energy: -968.953 where: short stacking energy: -387.798 Base-Backbone interact. energy: -3.825 local terms energy: -424.271730 where: bonds (distance) C4'-P energy: -85.908 bonds (distance) P-C4' energy: -88.876 flat angles C4'-P-C4' energy: -80.317 flat angles P-C4'-P energy: -67.590 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1199.113426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.113426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.792224 (E_RNA) where: Base-Base interactions energy: -791.704 where: short stacking energy: -355.975 Base-Backbone interact. energy: -4.397 local terms energy: -411.691498 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -91.110 flat angles C4'-P-C4' energy: -94.421 flat angles P-C4'-P energy: -63.230 tors. eta vs tors. theta energy: -94.505 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1227.229610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.229610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.419357 (E_RNA) where: Base-Base interactions energy: -828.688 where: short stacking energy: -336.912 Base-Backbone interact. energy: -0.913 local terms energy: -403.818747 where: bonds (distance) C4'-P energy: -79.864 bonds (distance) P-C4' energy: -90.715 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 6.190 (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: 42 Temperature: 1.200000 Total energy: -1114.536821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.201339 (E_RNA) where: Base-Base interactions energy: -745.113 where: short stacking energy: -321.777 Base-Backbone interact. energy: 4.267 local terms energy: -380.356066 where: bonds (distance) C4'-P energy: -70.719 bonds (distance) P-C4' energy: -77.378 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: 6.665 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -865.930920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.930920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.979071 (E_RNA) where: Base-Base interactions energy: -532.532 where: short stacking energy: -232.549 Base-Backbone interact. energy: 1.718 local terms energy: -343.164909 where: bonds (distance) C4'-P energy: -77.986 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -79.754 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -872.060675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.060675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.445547 (E_RNA) where: Base-Base interactions energy: -565.834 where: short stacking energy: -229.237 Base-Backbone interact. energy: -3.094 local terms energy: -304.516964 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -32.164 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -742.576672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.576672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.372205 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -200.878 Base-Backbone interact. energy: -2.028 local terms energy: -299.687056 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -83.043 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1592.885542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.885542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.783414 (E_RNA) where: Base-Base interactions energy: -1097.341 where: short stacking energy: -463.557 Base-Backbone interact. energy: -1.333 local terms energy: -499.109376 where: bonds (distance) C4'-P energy: -84.884 bonds (distance) P-C4' energy: -88.173 flat angles C4'-P-C4' energy: -106.828 flat angles P-C4'-P energy: -73.986 tors. eta vs tors. theta energy: -145.238 Dist. restrs. and SS energy: 4.898 (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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1503.983916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.983916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.766870 (E_RNA) where: Base-Base interactions energy: -1040.146 where: short stacking energy: -440.150 Base-Backbone interact. energy: -3.337 local terms energy: -466.283089 where: bonds (distance) C4'-P energy: -86.627 bonds (distance) P-C4' energy: -95.175 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -123.252 Dist. restrs. and SS energy: 5.783 (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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1501.099146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.099146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.433733 (E_RNA) where: Base-Base interactions energy: -1028.639 where: short stacking energy: -435.768 Base-Backbone interact. energy: -0.843 local terms energy: -479.951207 where: bonds (distance) C4'-P energy: -80.120 bonds (distance) P-C4' energy: -90.817 flat angles C4'-P-C4' energy: -106.079 flat angles P-C4'-P energy: -61.038 tors. eta vs tors. theta energy: -141.897 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1429.994070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.994070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.467721 (E_RNA) where: Base-Base interactions energy: -989.184 where: short stacking energy: -384.895 Base-Backbone interact. energy: -3.479 local terms energy: -445.804391 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -99.093 flat angles C4'-P-C4' energy: -98.337 flat angles P-C4'-P energy: -65.026 tors. eta vs tors. theta energy: -107.607 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1226.010761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.010761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.677639 (E_RNA) where: Base-Base interactions energy: -851.809 where: short stacking energy: -365.499 Base-Backbone interact. energy: -1.565 local terms energy: -378.302870 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -79.361 flat angles P-C4'-P energy: -55.117 tors. eta vs tors. theta energy: -97.392 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1227.590635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.590635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.937545 (E_RNA) where: Base-Base interactions energy: -846.792 where: short stacking energy: -326.546 Base-Backbone interact. energy: 0.066 local terms energy: -387.211119 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -100.637 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 6.347 (S_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: -1111.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.194934 (E_RNA) where: Base-Base interactions energy: -733.884 where: short stacking energy: -293.990 Base-Backbone interact. energy: -1.846 local terms energy: -379.464741 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -86.925 flat angles P-C4'-P energy: -64.484 tors. eta vs tors. theta energy: -77.781 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -914.463292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.463292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.843767 (E_RNA) where: Base-Base interactions energy: -592.188 where: short stacking energy: -262.707 Base-Backbone interact. energy: -3.313 local terms energy: -322.342258 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -84.449 flat angles C4'-P-C4' energy: -81.390 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -47.852 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -837.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.818537 (E_RNA) where: Base-Base interactions energy: -520.221 where: short stacking energy: -213.873 Base-Backbone interact. energy: -0.323 local terms energy: -325.274372 where: bonds (distance) C4'-P energy: -79.340 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -61.508 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 8.617 (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: 43 Temperature: 1.350000 Total energy: -708.049354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.049354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.356943 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -202.219 Base-Backbone interact. energy: 2.493 local terms energy: -292.699659 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -85.581 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 12.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1605.598901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.598901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.212550 (E_RNA) where: Base-Base interactions energy: -1115.136 where: short stacking energy: -446.422 Base-Backbone interact. energy: 0.169 local terms energy: -493.245996 where: bonds (distance) C4'-P energy: -93.187 bonds (distance) P-C4' energy: -99.743 flat angles C4'-P-C4' energy: -99.867 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -137.275 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: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1523.410036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.410036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.437831 (E_RNA) where: Base-Base interactions energy: -1048.968 where: short stacking energy: -453.666 Base-Backbone interact. energy: -2.510 local terms energy: -477.959431 where: bonds (distance) C4'-P energy: -89.868 bonds (distance) P-C4' energy: -86.551 flat angles C4'-P-C4' energy: -98.880 flat angles P-C4'-P energy: -65.282 tors. eta vs tors. theta energy: -137.377 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1427.611924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.611924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.226328 (E_RNA) where: Base-Base interactions energy: -1024.367 where: short stacking energy: -408.689 Base-Backbone interact. energy: 0.487 local terms energy: -408.346364 where: bonds (distance) C4'-P energy: -74.221 bonds (distance) P-C4' energy: -73.194 flat angles C4'-P-C4' energy: -88.652 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -109.486 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1437.759660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.759660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.646753 (E_RNA) where: Base-Base interactions energy: -979.616 where: short stacking energy: -432.381 Base-Backbone interact. energy: -1.280 local terms energy: -464.750176 where: bonds (distance) C4'-P energy: -89.303 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -96.376 flat angles P-C4'-P energy: -69.089 tors. eta vs tors. theta energy: -129.805 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1246.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.360092 (E_RNA) where: Base-Base interactions energy: -858.194 where: short stacking energy: -358.057 Base-Backbone interact. energy: 0.770 local terms energy: -392.936651 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -86.991 flat angles C4'-P-C4' energy: -94.244 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -97.160 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1163.270829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.270829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.141882 (E_RNA) where: Base-Base interactions energy: -795.477 where: short stacking energy: -320.247 Base-Backbone interact. energy: -3.641 local terms energy: -376.023781 where: bonds (distance) C4'-P energy: -76.687 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -82.194 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -87.499 Dist. restrs. and SS energy: 11.871 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1078.241467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.241467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.757203 (E_RNA) where: Base-Base interactions energy: -718.945 where: short stacking energy: -302.054 Base-Backbone interact. energy: -1.836 local terms energy: -360.976827 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -85.288 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -936.355070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.355070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.052380 (E_RNA) where: Base-Base interactions energy: -603.963 where: short stacking energy: -257.897 Base-Backbone interact. energy: -1.387 local terms energy: -337.702037 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -75.188 flat angles C4'-P-C4' energy: -82.190 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 6.697 (S_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: 44 Temperature: 1.300000 Total energy: -817.239700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.239700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.133152 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -211.788 Base-Backbone interact. energy: 2.220 local terms energy: -328.822217 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -88.351 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. 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: -674.679369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.679369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.203231 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -171.948 Base-Backbone interact. energy: 1.578 local terms energy: -283.401338 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -83.458 flat angles C4'-P-C4' energy: -76.061 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1592.750597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.750597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.040121 (E_RNA) where: Base-Base interactions energy: -1101.705 where: short stacking energy: -463.402 Base-Backbone interact. energy: -2.542 local terms energy: -490.792223 where: bonds (distance) C4'-P energy: -86.951 bonds (distance) P-C4' energy: -93.365 flat angles C4'-P-C4' energy: -99.802 flat angles P-C4'-P energy: -76.350 tors. eta vs tors. theta energy: -134.325 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1528.701502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.701502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.183829 (E_RNA) where: Base-Base interactions energy: -1058.885 where: short stacking energy: -437.854 Base-Backbone interact. energy: -3.547 local terms energy: -478.751648 where: bonds (distance) C4'-P energy: -83.507 bonds (distance) P-C4' energy: -97.676 flat angles C4'-P-C4' energy: -96.370 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -133.468 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1432.939060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.939060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.124292 (E_RNA) where: Base-Base interactions energy: -998.615 where: short stacking energy: -382.418 Base-Backbone interact. energy: -0.769 local terms energy: -442.740773 where: bonds (distance) C4'-P energy: -88.229 bonds (distance) P-C4' energy: -85.412 flat angles C4'-P-C4' energy: -102.684 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -101.144 Dist. restrs. and SS energy: 9.185 (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: 45 Temperature: 1.050000 Total energy: -1449.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.513663 (E_RNA) where: Base-Base interactions energy: -999.791 where: short stacking energy: -420.120 Base-Backbone interact. energy: -2.198 local terms energy: -457.524724 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -81.682 flat angles C4'-P-C4' energy: -100.900 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -144.426 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1275.909866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.909866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.821542 (E_RNA) where: Base-Base interactions energy: -875.860 where: short stacking energy: -346.726 Base-Backbone interact. energy: 6.392 local terms energy: -413.353722 where: bonds (distance) C4'-P energy: -88.749 bonds (distance) P-C4' energy: -87.334 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -97.387 Dist. restrs. and SS energy: 6.912 (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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1145.401915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.573608 (E_RNA) where: Base-Base interactions energy: -765.778 where: short stacking energy: -310.717 Base-Backbone interact. energy: -1.014 local terms energy: -382.781668 where: bonds (distance) C4'-P energy: -79.900 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -82.717 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1022.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.016228 (E_RNA) where: Base-Base interactions energy: -672.194 where: short stacking energy: -267.751 Base-Backbone interact. energy: -0.993 local terms energy: -361.829181 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -84.054 flat angles C4'-P-C4' energy: -80.110 flat angles P-C4'-P energy: -57.636 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -950.870274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.870274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.477257 (E_RNA) where: Base-Base interactions energy: -619.915 where: short stacking energy: -252.432 Base-Backbone interact. energy: -2.392 local terms energy: -333.170591 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -81.582 flat angles C4'-P-C4' energy: -79.726 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -46.253 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -950.465918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.465918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.449340 (E_RNA) where: Base-Base interactions energy: -641.837 where: short stacking energy: -258.617 Base-Backbone interact. energy: -3.405 local terms energy: -312.207671 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -83.255 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -722.104050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.104050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.486985 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -200.511 Base-Backbone interact. energy: -1.165 local terms energy: -304.199106 where: bonds (distance) C4'-P energy: -77.932 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -84.709 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 9.383 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1602.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.744728 (E_RNA) where: Base-Base interactions energy: -1109.557 where: short stacking energy: -466.142 Base-Backbone interact. energy: -1.437 local terms energy: -493.751308 where: bonds (distance) C4'-P energy: -91.597 bonds (distance) P-C4' energy: -90.923 flat angles C4'-P-C4' energy: -104.140 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -140.402 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1541.292783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.292783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.577356 (E_RNA) where: Base-Base interactions energy: -1042.000 where: short stacking energy: -430.135 Base-Backbone interact. energy: -0.500 local terms energy: -507.077141 where: bonds (distance) C4'-P energy: -96.856 bonds (distance) P-C4' energy: -86.850 flat angles C4'-P-C4' energy: -105.838 flat angles P-C4'-P energy: -79.310 tors. eta vs tors. theta energy: -138.223 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1473.585914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.585914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.907405 (E_RNA) where: Base-Base interactions energy: -1014.040 where: short stacking energy: -426.884 Base-Backbone interact. energy: -2.547 local terms energy: -465.320416 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -98.466 flat angles C4'-P-C4' energy: -98.242 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -124.873 Dist. restrs. and SS energy: 8.321 (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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1419.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.015686 (E_RNA) where: Base-Base interactions energy: -995.963 where: short stacking energy: -379.391 Base-Backbone interact. energy: 1.373 local terms energy: -431.426443 where: bonds (distance) C4'-P energy: -93.959 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -94.408 flat angles P-C4'-P energy: -63.269 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1342.159330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.917149 (E_RNA) where: Base-Base interactions energy: -939.619 where: short stacking energy: -401.043 Base-Backbone interact. energy: 8.749 local terms energy: -420.047259 where: bonds (distance) C4'-P energy: -81.885 bonds (distance) P-C4' energy: -93.979 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -104.590 Dist. restrs. and SS energy: 8.758 (S_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: 46 Temperature: 1.150000 Total energy: -1169.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.140342 (E_RNA) where: Base-Base interactions energy: -787.437 where: short stacking energy: -351.850 Base-Backbone interact. energy: -1.406 local terms energy: -384.297404 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -88.827 flat angles C4'-P-C4' energy: -89.114 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1029.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.222105 (E_RNA) where: Base-Base interactions energy: -668.537 where: short stacking energy: -289.478 Base-Backbone interact. energy: 1.317 local terms energy: -367.002472 where: bonds (distance) C4'-P energy: -78.198 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 5.052 (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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -935.476963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.476963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.189615 (E_RNA) where: Base-Base interactions energy: -625.967 where: short stacking energy: -251.082 Base-Backbone interact. energy: -1.854 local terms energy: -311.368584 where: bonds (distance) C4'-P energy: -77.349 bonds (distance) P-C4' energy: -72.670 flat angles C4'-P-C4' energy: -85.101 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -42.599 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -905.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.346887 (E_RNA) where: Base-Base interactions energy: -623.059 where: short stacking energy: -246.755 Base-Backbone interact. energy: -1.495 local terms energy: -291.792749 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -48.408 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -725.202767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.469688 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -195.171 Base-Backbone interact. energy: -0.536 local terms energy: -282.041018 where: bonds (distance) C4'-P energy: -65.591 bonds (distance) P-C4' energy: -74.879 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1599.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.005390 (E_RNA) where: Base-Base interactions energy: -1096.608 where: short stacking energy: -474.488 Base-Backbone interact. energy: -1.815 local terms energy: -504.582540 where: bonds (distance) C4'-P energy: -90.670 bonds (distance) P-C4' energy: -84.912 flat angles C4'-P-C4' energy: -104.359 flat angles P-C4'-P energy: -76.667 tors. eta vs tors. theta energy: -147.974 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1557.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.611753 (E_RNA) where: Base-Base interactions energy: -1074.053 where: short stacking energy: -430.854 Base-Backbone interact. energy: -1.125 local terms energy: -492.433915 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -77.562 flat angles C4'-P-C4' energy: -103.860 flat angles P-C4'-P energy: -76.705 tors. eta vs tors. theta energy: -135.092 Dist. restrs. and SS energy: 10.083 (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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1476.291212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.291212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.616232 (E_RNA) where: Base-Base interactions energy: -1000.156 where: short stacking energy: -424.798 Base-Backbone interact. energy: -1.242 local terms energy: -488.218317 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -102.330 flat angles C4'-P-C4' energy: -106.429 flat angles P-C4'-P energy: -64.089 tors. eta vs tors. theta energy: -135.228 Dist. restrs. and SS energy: 13.325 (S_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: 47 Temperature: 1.050000 Total energy: -1355.505704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.505704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.948786 (E_RNA) where: Base-Base interactions energy: -953.167 where: short stacking energy: -365.948 Base-Backbone interact. energy: -1.001 local terms energy: -413.781325 where: bonds (distance) C4'-P energy: -81.233 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -91.223 flat angles P-C4'-P energy: -56.741 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: 12.443 (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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1329.177274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.177274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.005745 (E_RNA) where: Base-Base interactions energy: -899.090 where: short stacking energy: -345.866 Base-Backbone interact. energy: -3.538 local terms energy: -428.378339 where: bonds (distance) C4'-P energy: -83.005 bonds (distance) P-C4' energy: -95.668 flat angles C4'-P-C4' energy: -92.930 flat angles P-C4'-P energy: -60.902 tors. eta vs tors. theta energy: -95.874 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1120.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.359577 (E_RNA) where: Base-Base interactions energy: -732.539 where: short stacking energy: -323.439 Base-Backbone interact. energy: 1.555 local terms energy: -393.375879 where: bonds (distance) C4'-P energy: -74.729 bonds (distance) P-C4' energy: -101.348 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -56.957 tors. eta vs tors. theta energy: -82.845 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1039.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.475718 (E_RNA) where: Base-Base interactions energy: -692.438 where: short stacking energy: -296.827 Base-Backbone interact. energy: -2.447 local terms energy: -350.590138 where: bonds (distance) C4'-P energy: -74.977 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 6.343 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -921.875115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.875115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.381951 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -255.415 Base-Backbone interact. energy: -3.074 local terms energy: -349.488565 where: bonds (distance) C4'-P energy: -71.340 bonds (distance) P-C4' energy: -84.904 flat angles C4'-P-C4' energy: -89.752 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -843.495691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.495691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.429090 (E_RNA) where: Base-Base interactions energy: -568.145 where: short stacking energy: -223.255 Base-Backbone interact. energy: -0.190 local terms energy: -281.094799 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -50.214 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -733.388757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.388757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.514069 (E_RNA) where: Base-Base interactions energy: -463.068 where: short stacking energy: -207.651 Base-Backbone interact. energy: -1.992 local terms energy: -276.453936 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -51.444 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 8.125 (S_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: 48 Temperature: 0.900000 Total energy: -1612.815947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.815947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.386765 (E_RNA) where: Base-Base interactions energy: -1098.459 where: short stacking energy: -457.721 Base-Backbone interact. energy: -1.331 local terms energy: -516.596632 where: bonds (distance) C4'-P energy: -92.701 bonds (distance) P-C4' energy: -97.671 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -73.154 tors. eta vs tors. theta energy: -147.833 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1540.235399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.235399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.191316 (E_RNA) where: Base-Base interactions energy: -1054.053 where: short stacking energy: -448.430 Base-Backbone interact. energy: -1.101 local terms energy: -493.037432 where: bonds (distance) C4'-P energy: -99.193 bonds (distance) P-C4' energy: -84.480 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -142.303 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1485.827911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.827911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.310267 (E_RNA) where: Base-Base interactions energy: -1060.938 where: short stacking energy: -437.445 Base-Backbone interact. energy: -0.195 local terms energy: -436.176568 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -72.289 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -128.383 Dist. restrs. and SS energy: 11.482 (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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1353.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.015583 (E_RNA) where: Base-Base interactions energy: -949.028 where: short stacking energy: -359.604 Base-Backbone interact. energy: -2.698 local terms energy: -412.288753 where: bonds (distance) C4'-P energy: -82.799 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -102.999 flat angles P-C4'-P energy: -60.690 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1333.870932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.870932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.048628 (E_RNA) where: Base-Base interactions energy: -946.339 where: short stacking energy: -381.102 Base-Backbone interact. energy: -3.381 local terms energy: -394.329476 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -109.936 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1150.574495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.008780 (E_RNA) where: Base-Base interactions energy: -781.867 where: short stacking energy: -331.853 Base-Backbone interact. energy: -0.935 local terms energy: -372.207070 where: bonds (distance) C4'-P energy: -70.176 bonds (distance) P-C4' energy: -82.223 flat angles C4'-P-C4' energy: -89.361 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -75.696 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1017.864887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.864887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.340373 (E_RNA) where: Base-Base interactions energy: -695.640 where: short stacking energy: -288.760 Base-Backbone interact. energy: -2.454 local terms energy: -327.246294 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -74.417 flat angles C4'-P-C4' energy: -83.528 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -950.090366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.090366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.067435 (E_RNA) where: Base-Base interactions energy: -614.061 where: short stacking energy: -277.047 Base-Backbone interact. energy: -2.171 local terms energy: -334.835536 where: bonds (distance) C4'-P energy: -77.874 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -856.299359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.299359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.025972 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -231.822 Base-Backbone interact. energy: -1.020 local terms energy: -302.174626 where: bonds (distance) C4'-P energy: -76.219 bonds (distance) P-C4' energy: -84.092 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 10.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -707.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.880586 (E_RNA) where: Base-Base interactions energy: -453.056 where: short stacking energy: -201.741 Base-Backbone interact. energy: -0.923 local terms energy: -266.901862 where: bonds (distance) C4'-P energy: -84.003 bonds (distance) P-C4' energy: -78.102 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 12.975 (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: 49 Temperature: 0.900000 Total energy: -1617.041426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.041426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.566345 (E_RNA) where: Base-Base interactions energy: -1116.670 where: short stacking energy: -469.473 Base-Backbone interact. energy: -3.096 local terms energy: -498.800791 where: bonds (distance) C4'-P energy: -85.968 bonds (distance) P-C4' energy: -82.500 flat angles C4'-P-C4' energy: -108.993 flat angles P-C4'-P energy: -72.040 tors. eta vs tors. theta energy: -149.301 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1552.040569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.040569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.659294 (E_RNA) where: Base-Base interactions energy: -1065.789 where: short stacking energy: -435.022 Base-Backbone interact. energy: 0.103 local terms energy: -491.972422 where: bonds (distance) C4'-P energy: -90.116 bonds (distance) P-C4' energy: -96.787 flat angles C4'-P-C4' energy: -104.284 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -133.241 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1478.373006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.373006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.963202 (E_RNA) where: Base-Base interactions energy: -1036.745 where: short stacking energy: -411.312 Base-Backbone interact. energy: -2.028 local terms energy: -457.190963 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -95.499 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -132.082 Dist. restrs. and SS energy: 17.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1417.121401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.121401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.933937 (E_RNA) where: Base-Base interactions energy: -1000.462 where: short stacking energy: -379.836 Base-Backbone interact. energy: -3.158 local terms energy: -417.314260 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -89.465 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -109.842 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1347.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.246471 (E_RNA) where: Base-Base interactions energy: -911.566 where: short stacking energy: -381.876 Base-Backbone interact. energy: 0.429 local terms energy: -445.109308 where: bonds (distance) C4'-P energy: -85.894 bonds (distance) P-C4' energy: -93.107 flat angles C4'-P-C4' energy: -85.566 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -118.886 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1221.794502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.794502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.009787 (E_RNA) where: Base-Base interactions energy: -826.671 where: short stacking energy: -353.632 Base-Backbone interact. energy: -0.753 local terms energy: -398.586230 where: bonds (distance) C4'-P energy: -78.972 bonds (distance) P-C4' energy: -79.937 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -69.742 tors. eta vs tors. theta energy: -95.465 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1000.574999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.574999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.643583 (E_RNA) where: Base-Base interactions energy: -669.818 where: short stacking energy: -293.735 Base-Backbone interact. energy: 0.050 local terms energy: -339.875434 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 9.069 (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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -984.642215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.642215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.119726 (E_RNA) where: Base-Base interactions energy: -649.116 where: short stacking energy: -286.875 Base-Backbone interact. energy: 0.596 local terms energy: -340.600110 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -80.682 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -66.718 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -854.634196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.634196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.846392 (E_RNA) where: Base-Base interactions energy: -584.441 where: short stacking energy: -235.191 Base-Backbone interact. energy: 5.911 local terms energy: -295.316646 where: bonds (distance) C4'-P energy: -69.034 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 19.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -677.924109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.924109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.136021 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -174.622 Base-Backbone interact. energy: -3.303 local terms energy: -307.149209 where: bonds (distance) C4'-P energy: -71.074 bonds (distance) P-C4' energy: -83.880 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 14.212 (S_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: 50 Temperature: 0.900000 Total energy: -1610.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.288912 (E_RNA) where: Base-Base interactions energy: -1117.117 where: short stacking energy: -459.713 Base-Backbone interact. energy: 2.113 local terms energy: -497.285059 where: bonds (distance) C4'-P energy: -103.774 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -106.367 flat angles P-C4'-P energy: -70.377 tors. eta vs tors. theta energy: -140.770 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1519.991250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.991250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.114658 (E_RNA) where: Base-Base interactions energy: -1045.459 where: short stacking energy: -450.784 Base-Backbone interact. energy: -3.169 local terms energy: -478.487036 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -99.969 flat angles C4'-P-C4' energy: -95.702 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -127.217 Dist. restrs. and SS energy: 7.123 (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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1465.236199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.236199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.946753 (E_RNA) where: Base-Base interactions energy: -1009.408 where: short stacking energy: -425.775 Base-Backbone interact. energy: -1.944 local terms energy: -466.595364 where: bonds (distance) C4'-P energy: -90.271 bonds (distance) P-C4' energy: -83.720 flat angles C4'-P-C4' energy: -100.253 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -128.362 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1413.832596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.832596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.379428 (E_RNA) where: Base-Base interactions energy: -970.366 where: short stacking energy: -390.562 Base-Backbone interact. energy: -3.629 local terms energy: -443.384233 where: bonds (distance) C4'-P energy: -97.585 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -99.112 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -113.504 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1292.827421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.827421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.170995 (E_RNA) where: Base-Base interactions energy: -877.574 where: short stacking energy: -353.138 Base-Backbone interact. energy: -0.034 local terms energy: -418.563586 where: bonds (distance) C4'-P energy: -79.417 bonds (distance) P-C4' energy: -85.299 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -97.861 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1229.659906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.659906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.974850 (E_RNA) where: Base-Base interactions energy: -812.168 where: short stacking energy: -347.762 Base-Backbone interact. energy: -0.590 local terms energy: -421.216489 where: bonds (distance) C4'-P energy: -82.273 bonds (distance) P-C4' energy: -83.603 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -65.055 tors. eta vs tors. theta energy: -98.361 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1006.588486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.588486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.252222 (E_RNA) where: Base-Base interactions energy: -645.867 where: short stacking energy: -279.478 Base-Backbone interact. energy: -1.113 local terms energy: -366.272224 where: bonds (distance) C4'-P energy: -77.719 bonds (distance) P-C4' energy: -84.034 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -64.528 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -970.275081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.275081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.854316 (E_RNA) where: Base-Base interactions energy: -616.674 where: short stacking energy: -278.771 Base-Backbone interact. energy: 1.388 local terms energy: -360.568326 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -86.043 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -899.611070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.611070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.372436 (E_RNA) where: Base-Base interactions energy: -570.379 where: short stacking energy: -221.224 Base-Backbone interact. energy: -4.683 local terms energy: -338.310919 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 13.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -722.387045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.387045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.935731 (E_RNA) where: Base-Base interactions energy: -446.059 where: short stacking energy: -202.801 Base-Backbone interact. energy: -3.358 local terms energy: -282.518589 where: bonds (distance) C4'-P energy: -65.115 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 9.549 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1602.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.623222 (E_RNA) where: Base-Base interactions energy: -1079.267 where: short stacking energy: -460.871 Base-Backbone interact. energy: -0.939 local terms energy: -524.417189 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -105.892 flat angles C4'-P-C4' energy: -106.749 flat angles P-C4'-P energy: -74.778 tors. eta vs tors. theta energy: -145.090 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1545.761139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.761139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.679260 (E_RNA) where: Base-Base interactions energy: -1082.300 where: short stacking energy: -429.538 Base-Backbone interact. energy: -1.215 local terms energy: -468.164273 where: bonds (distance) C4'-P energy: -80.783 bonds (distance) P-C4' energy: -85.349 flat angles C4'-P-C4' energy: -103.308 flat angles P-C4'-P energy: -62.649 tors. eta vs tors. theta energy: -136.076 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1461.701036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.701036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.803056 (E_RNA) where: Base-Base interactions energy: -1008.656 where: short stacking energy: -431.141 Base-Backbone interact. energy: -0.535 local terms energy: -468.612042 where: bonds (distance) C4'-P energy: -76.966 bonds (distance) P-C4' energy: -85.181 flat angles C4'-P-C4' energy: -96.723 flat angles P-C4'-P energy: -73.541 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1420.689445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.689445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.699041 (E_RNA) where: Base-Base interactions energy: -993.101 where: short stacking energy: -378.253 Base-Backbone interact. energy: -0.615 local terms energy: -436.983494 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -95.637 flat angles P-C4'-P energy: -66.101 tors. eta vs tors. theta energy: -114.396 Dist. restrs. and SS energy: 10.010 (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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1318.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.892815 (E_RNA) where: Base-Base interactions energy: -937.023 where: short stacking energy: -365.725 Base-Backbone interact. energy: -2.037 local terms energy: -385.832875 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -74.273 flat angles C4'-P-C4' energy: -80.703 flat angles P-C4'-P energy: -58.355 tors. eta vs tors. theta energy: -98.827 Dist. restrs. and SS energy: 6.659 (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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1217.323094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.323094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.410042 (E_RNA) where: Base-Base interactions energy: -798.516 where: short stacking energy: -338.512 Base-Backbone interact. energy: 1.609 local terms energy: -429.502889 where: bonds (distance) C4'-P energy: -81.362 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -98.012 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -100.222 Dist. restrs. and SS energy: 9.087 (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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1056.952034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.952034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.369891 (E_RNA) where: Base-Base interactions energy: -667.739 where: short stacking energy: -300.403 Base-Backbone interact. energy: -2.269 local terms energy: -391.361708 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -68.787 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -946.254227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.254227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.424896 (E_RNA) where: Base-Base interactions energy: -632.981 where: short stacking energy: -277.855 Base-Backbone interact. energy: -1.775 local terms energy: -316.668806 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -948.116122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.116122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.287802 (E_RNA) where: Base-Base interactions energy: -622.043 where: short stacking energy: -239.815 Base-Backbone interact. energy: -1.109 local terms energy: -333.135534 where: bonds (distance) C4'-P energy: -75.893 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 8.172 (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: 51 Temperature: 1.350000 Total energy: -715.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.590770 (E_RNA) where: Base-Base interactions energy: -448.354 where: short stacking energy: -195.604 Base-Backbone interact. energy: -3.568 local terms energy: -275.668218 where: bonds (distance) C4'-P energy: -65.358 bonds (distance) P-C4' energy: -77.059 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 12.126 (S_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: 52 Temperature: 0.900000 Total energy: -1614.776615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.776615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.090202 (E_RNA) where: Base-Base interactions energy: -1138.714 where: short stacking energy: -454.510 Base-Backbone interact. energy: 1.200 local terms energy: -481.576208 where: bonds (distance) C4'-P energy: -89.382 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -100.813 flat angles P-C4'-P energy: -62.137 tors. eta vs tors. theta energy: -141.795 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1511.090214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.090214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.018467 (E_RNA) where: Base-Base interactions energy: -1050.543 where: short stacking energy: -455.727 Base-Backbone interact. energy: -4.149 local terms energy: -462.326328 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -95.858 flat angles C4'-P-C4' energy: -102.503 flat angles P-C4'-P energy: -62.036 tors. eta vs tors. theta energy: -129.724 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1459.792374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.792374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.385069 (E_RNA) where: Base-Base interactions energy: -1029.190 where: short stacking energy: -407.208 Base-Backbone interact. energy: 2.710 local terms energy: -437.905034 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -78.657 flat angles C4'-P-C4' energy: -104.875 flat angles P-C4'-P energy: -59.905 tors. eta vs tors. theta energy: -118.463 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1417.280882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.280882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.254832 (E_RNA) where: Base-Base interactions energy: -957.956 where: short stacking energy: -420.530 Base-Backbone interact. energy: -1.197 local terms energy: -472.101410 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -88.586 flat angles C4'-P-C4' energy: -101.415 flat angles P-C4'-P energy: -61.978 tors. eta vs tors. theta energy: -132.338 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1300.136359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.136359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.014058 (E_RNA) where: Base-Base interactions energy: -912.240 where: short stacking energy: -361.461 Base-Backbone interact. energy: -1.839 local terms energy: -393.935098 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -79.180 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -56.822 tors. eta vs tors. theta energy: -102.820 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1270.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.605897 (E_RNA) where: Base-Base interactions energy: -868.835 where: short stacking energy: -389.297 Base-Backbone interact. energy: 2.494 local terms energy: -408.264763 where: bonds (distance) C4'-P energy: -73.452 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -91.353 flat angles P-C4'-P energy: -64.103 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1068.947533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.947533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.813444 (E_RNA) where: Base-Base interactions energy: -690.245 where: short stacking energy: -299.058 Base-Backbone interact. energy: -1.285 local terms energy: -390.283090 where: bonds (distance) C4'-P energy: -85.504 bonds (distance) P-C4' energy: -83.853 flat angles C4'-P-C4' energy: -92.809 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -80.733 Dist. restrs. and SS energy: 12.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -991.704087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.704087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.750003 (E_RNA) where: Base-Base interactions energy: -647.658 where: short stacking energy: -260.880 Base-Backbone interact. energy: 1.254 local terms energy: -353.345408 where: bonds (distance) C4'-P energy: -87.488 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -85.473 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -933.771703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.771703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.107961 (E_RNA) where: Base-Base interactions energy: -616.166 where: short stacking energy: -260.568 Base-Backbone interact. energy: -1.818 local terms energy: -326.123747 where: bonds (distance) C4'-P energy: -82.539 bonds (distance) P-C4' energy: -82.921 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 10.336 (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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -682.162423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394000 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -170.679 Base-Backbone interact. energy: 1.889 local terms energy: -285.961747 where: bonds (distance) C4'-P energy: -85.217 bonds (distance) P-C4' energy: -78.735 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 25.232 (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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1633.293568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.293568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.281874 (E_RNA) where: Base-Base interactions energy: -1125.520 where: short stacking energy: -461.216 Base-Backbone interact. energy: -0.960 local terms energy: -509.801820 where: bonds (distance) C4'-P energy: -87.659 bonds (distance) P-C4' energy: -98.251 flat angles C4'-P-C4' energy: -105.299 flat angles P-C4'-P energy: -77.020 tors. eta vs tors. theta energy: -141.573 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1547.129794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.129794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.269106 (E_RNA) where: Base-Base interactions energy: -1084.221 where: short stacking energy: -460.525 Base-Backbone interact. energy: -1.772 local terms energy: -468.275695 where: bonds (distance) C4'-P energy: -81.873 bonds (distance) P-C4' energy: -85.590 flat angles C4'-P-C4' energy: -99.852 flat angles P-C4'-P energy: -67.005 tors. eta vs tors. theta energy: -133.956 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1454.594991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.594991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.709452 (E_RNA) where: Base-Base interactions energy: -1032.662 where: short stacking energy: -419.008 Base-Backbone interact. energy: -0.316 local terms energy: -427.730932 where: bonds (distance) C4'-P energy: -83.359 bonds (distance) P-C4' energy: -87.677 flat angles C4'-P-C4' energy: -92.050 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -117.932 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1465.226605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.226605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.486900 (E_RNA) where: Base-Base interactions energy: -1001.862 where: short stacking energy: -423.727 Base-Backbone interact. energy: -2.851 local terms energy: -470.773475 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -82.755 flat angles C4'-P-C4' energy: -104.557 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -139.665 Dist. restrs. and SS energy: 10.260 (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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1305.613955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.613955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.536924 (E_RNA) where: Base-Base interactions energy: -884.413 where: short stacking energy: -373.093 Base-Backbone interact. energy: 3.484 local terms energy: -430.608002 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -79.240 flat angles C4'-P-C4' energy: -99.396 flat angles P-C4'-P energy: -63.259 tors. eta vs tors. theta energy: -111.079 Dist. restrs. and SS energy: 5.923 (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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1212.907716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.907716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.995953 (E_RNA) where: Base-Base interactions energy: -828.386 where: short stacking energy: -365.234 Base-Backbone interact. energy: -0.374 local terms energy: -392.235541 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -87.513 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -110.684 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1044.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.472475 (E_RNA) where: Base-Base interactions energy: -693.739 where: short stacking energy: -288.512 Base-Backbone interact. energy: 5.308 local terms energy: -363.040618 where: bonds (distance) C4'-P energy: -73.630 bonds (distance) P-C4' energy: -89.904 flat angles C4'-P-C4' energy: -89.190 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 6.629 (S_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: 53 Temperature: 1.250000 Total energy: -991.244346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.244346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.544157 (E_RNA) where: Base-Base interactions energy: -647.105 where: short stacking energy: -298.019 Base-Backbone interact. energy: -1.854 local terms energy: -345.584651 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -65.414 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -880.259964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.259964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.629516 (E_RNA) where: Base-Base interactions energy: -571.192 where: short stacking energy: -231.468 Base-Backbone interact. energy: -0.201 local terms energy: -323.236447 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -50.594 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 14.370 (S_DIST_RNA) chem. 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: -684.118036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.118036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.988398 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -197.721 Base-Backbone interact. energy: -1.064 local terms energy: -251.257245 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -88.111 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1625.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.212905 (E_RNA) where: Base-Base interactions energy: -1139.601 where: short stacking energy: -479.982 Base-Backbone interact. energy: -1.382 local terms energy: -490.229985 where: bonds (distance) C4'-P energy: -83.235 bonds (distance) P-C4' energy: -98.506 flat angles C4'-P-C4' energy: -102.217 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -145.249 Dist. restrs. and SS energy: 5.670 (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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1550.772023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.772023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.469032 (E_RNA) where: Base-Base interactions energy: -1074.763 where: short stacking energy: -441.500 Base-Backbone interact. energy: -2.193 local terms energy: -479.513225 where: bonds (distance) C4'-P energy: -86.690 bonds (distance) P-C4' energy: -91.090 flat angles C4'-P-C4' energy: -96.115 flat angles P-C4'-P energy: -74.624 tors. eta vs tors. theta energy: -130.994 Dist. restrs. and SS energy: 5.697 (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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1448.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.494622 (E_RNA) where: Base-Base interactions energy: -1002.210 where: short stacking energy: -407.125 Base-Backbone interact. energy: 3.458 local terms energy: -453.742823 where: bonds (distance) C4'-P energy: -91.102 bonds (distance) P-C4' energy: -85.260 flat angles C4'-P-C4' energy: -102.142 flat angles P-C4'-P energy: -60.383 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1412.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.826567 (E_RNA) where: Base-Base interactions energy: -952.580 where: short stacking energy: -406.736 Base-Backbone interact. energy: -2.141 local terms energy: -467.105451 where: bonds (distance) C4'-P energy: -87.429 bonds (distance) P-C4' energy: -83.543 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -133.124 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1254.686475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.686475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.033561 (E_RNA) where: Base-Base interactions energy: -868.153 where: short stacking energy: -373.307 Base-Backbone interact. energy: -0.792 local terms energy: -388.088503 where: bonds (distance) C4'-P energy: -77.310 bonds (distance) P-C4' energy: -75.667 flat angles C4'-P-C4' energy: -72.074 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -107.113 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1165.780792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.780792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.389756 (E_RNA) where: Base-Base interactions energy: -808.626 where: short stacking energy: -343.026 Base-Backbone interact. energy: -2.377 local terms energy: -363.387171 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1032.327078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.327078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.122467 (E_RNA) where: Base-Base interactions energy: -691.967 where: short stacking energy: -294.067 Base-Backbone interact. energy: -1.083 local terms energy: -349.072955 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -80.354 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 9.795 (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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -951.966113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.966113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.244907 (E_RNA) where: Base-Base interactions energy: -608.453 where: short stacking energy: -277.809 Base-Backbone interact. energy: -1.299 local terms energy: -347.493534 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -817.214069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.214069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.609325 (E_RNA) where: Base-Base interactions energy: -499.380 where: short stacking energy: -200.686 Base-Backbone interact. energy: 4.933 local terms energy: -339.162461 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -90.331 flat angles C4'-P-C4' energy: -77.596 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 16.395 (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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -673.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.164258 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -194.039 Base-Backbone interact. energy: -2.571 local terms energy: -247.007487 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 12.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1612.381786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.381786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.958355 (E_RNA) where: Base-Base interactions energy: -1115.928 where: short stacking energy: -456.792 Base-Backbone interact. energy: -0.443 local terms energy: -499.588194 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -92.759 flat angles C4'-P-C4' energy: -107.253 flat angles P-C4'-P energy: -71.268 tors. eta vs tors. theta energy: -142.636 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1546.404214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.404214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.428937 (E_RNA) where: Base-Base interactions energy: -1059.277 where: short stacking energy: -448.365 Base-Backbone interact. energy: -1.975 local terms energy: -489.176478 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -93.712 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: -134.561 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1458.703810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.703810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.313968 (E_RNA) where: Base-Base interactions energy: -1012.967 where: short stacking energy: -411.568 Base-Backbone interact. energy: -3.103 local terms energy: -445.244037 where: bonds (distance) C4'-P energy: -76.467 bonds (distance) P-C4' energy: -92.864 flat angles C4'-P-C4' energy: -93.289 flat angles P-C4'-P energy: -68.568 tors. eta vs tors. theta energy: -114.056 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1412.736592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.510143 (E_RNA) where: Base-Base interactions energy: -969.479 where: short stacking energy: -401.720 Base-Backbone interact. energy: 0.809 local terms energy: -454.840062 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -99.723 flat angles C4'-P-C4' energy: -93.437 flat angles P-C4'-P energy: -65.959 tors. eta vs tors. theta energy: -111.467 Dist. restrs. and SS energy: 10.774 (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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1274.144897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.144897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.105848 (E_RNA) where: Base-Base interactions energy: -869.272 where: short stacking energy: -366.946 Base-Backbone interact. energy: -1.507 local terms energy: -409.327138 where: bonds (distance) C4'-P energy: -81.387 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -96.794 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -108.157 Dist. restrs. and SS energy: 5.961 (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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1195.390114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.390114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.307673 (E_RNA) where: Base-Base interactions energy: -807.331 where: short stacking energy: -334.770 Base-Backbone interact. energy: -0.399 local terms energy: -398.577727 where: bonds (distance) C4'-P energy: -82.267 bonds (distance) P-C4' energy: -83.772 flat angles C4'-P-C4' energy: -80.475 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -93.282 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1107.444833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.444833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.709038 (E_RNA) where: Base-Base interactions energy: -737.398 where: short stacking energy: -307.539 Base-Backbone interact. energy: -3.114 local terms energy: -375.197484 where: bonds (distance) C4'-P energy: -92.295 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -81.312 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 8.264 (S_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: 55 Temperature: 1.250000 Total energy: -987.702887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.702887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.671423 (E_RNA) where: Base-Base interactions energy: -647.436 where: short stacking energy: -263.682 Base-Backbone interact. energy: -1.279 local terms energy: -341.956846 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -868.416684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.416684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.413160 (E_RNA) where: Base-Base interactions energy: -563.811 where: short stacking energy: -217.985 Base-Backbone interact. energy: 0.760 local terms energy: -316.361934 where: bonds (distance) C4'-P energy: -71.273 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -90.774 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -656.436857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.436857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.558773 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -175.171 Base-Backbone interact. energy: 0.168 local terms energy: -271.690886 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 18.122 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1606.054870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.054870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.627417 (E_RNA) where: Base-Base interactions energy: -1103.880 where: short stacking energy: -456.262 Base-Backbone interact. energy: -0.689 local terms energy: -506.057780 where: bonds (distance) C4'-P energy: -90.679 bonds (distance) P-C4' energy: -96.168 flat angles C4'-P-C4' energy: -109.065 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -138.614 Dist. restrs. and SS energy: 4.573 (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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1533.759993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.759993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.125667 (E_RNA) where: Base-Base interactions energy: -1044.653 where: short stacking energy: -439.688 Base-Backbone interact. energy: 1.083 local terms energy: -494.555796 where: bonds (distance) C4'-P energy: -92.438 bonds (distance) P-C4' energy: -89.001 flat angles C4'-P-C4' energy: -100.590 flat angles P-C4'-P energy: -80.248 tors. eta vs tors. theta energy: -132.279 Dist. restrs. and SS energy: 4.366 (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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1448.900012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.900012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.488884 (E_RNA) where: Base-Base interactions energy: -1008.508 where: short stacking energy: -380.886 Base-Backbone interact. energy: -3.999 local terms energy: -439.982600 where: bonds (distance) C4'-P energy: -75.035 bonds (distance) P-C4' energy: -99.045 flat angles C4'-P-C4' energy: -95.725 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -101.937 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1427.751652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.751652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.165375 (E_RNA) where: Base-Base interactions energy: -999.450 where: short stacking energy: -401.853 Base-Backbone interact. energy: -0.199 local terms energy: -435.516018 where: bonds (distance) C4'-P energy: -80.138 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -96.444 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -122.702 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1290.181146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.181146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.078385 (E_RNA) where: Base-Base interactions energy: -888.100 where: short stacking energy: -377.212 Base-Backbone interact. energy: -1.674 local terms energy: -408.305053 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -103.241 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1219.100592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.100592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.624203 (E_RNA) where: Base-Base interactions energy: -820.490 where: short stacking energy: -354.121 Base-Backbone interact. energy: -1.748 local terms energy: -407.385555 where: bonds (distance) C4'-P energy: -66.842 bonds (distance) P-C4' energy: -80.791 flat angles C4'-P-C4' energy: -92.686 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -97.778 Dist. restrs. and SS energy: 10.524 (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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1048.519381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.519381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.776557 (E_RNA) where: Base-Base interactions energy: -708.454 where: short stacking energy: -300.580 Base-Backbone interact. energy: -0.610 local terms energy: -349.713148 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -993.533211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.533211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.719274 (E_RNA) where: Base-Base interactions energy: -686.619 where: short stacking energy: -284.500 Base-Backbone interact. energy: 1.542 local terms energy: -311.641487 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -68.765 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -922.093222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.093222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.301630 (E_RNA) where: Base-Base interactions energy: -615.081 where: short stacking energy: -263.832 Base-Backbone interact. energy: -1.232 local terms energy: -322.988556 where: bonds (distance) C4'-P energy: -70.157 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -71.959 flat angles P-C4'-P energy: -49.057 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -591.032074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.893636 (E_RNA) where: Base-Base interactions energy: -350.220 where: short stacking energy: -164.917 Base-Backbone interact. energy: 1.144 local terms energy: -265.817795 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -90.032 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 23.862 (S_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: 57 Temperature: 0.900000 Total energy: -1615.681381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.681381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.441182 (E_RNA) where: Base-Base interactions energy: -1110.918 where: short stacking energy: -463.547 Base-Backbone interact. energy: -2.284 local terms energy: -505.239865 where: bonds (distance) C4'-P energy: -87.531 bonds (distance) P-C4' energy: -98.713 flat angles C4'-P-C4' energy: -106.557 flat angles P-C4'-P energy: -68.629 tors. eta vs tors. theta energy: -143.810 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1550.577166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.577166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.874961 (E_RNA) where: Base-Base interactions energy: -1082.992 where: short stacking energy: -449.737 Base-Backbone interact. energy: -2.627 local terms energy: -470.255031 where: bonds (distance) C4'-P energy: -83.369 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -96.920 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -133.273 Dist. restrs. and SS energy: 5.298 (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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1433.613391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.613391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.147945 (E_RNA) where: Base-Base interactions energy: -1015.216 where: short stacking energy: -391.590 Base-Backbone interact. energy: -3.084 local terms energy: -418.847223 where: bonds (distance) C4'-P energy: -85.047 bonds (distance) P-C4' energy: -84.529 flat angles C4'-P-C4' energy: -85.387 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -106.142 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1440.440557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.440557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.489901 (E_RNA) where: Base-Base interactions energy: -998.524 where: short stacking energy: -394.325 Base-Backbone interact. energy: 1.785 local terms energy: -450.750429 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -102.033 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -116.750 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1264.499585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.499585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.670243 (E_RNA) where: Base-Base interactions energy: -872.590 where: short stacking energy: -374.104 Base-Backbone interact. energy: -0.412 local terms energy: -395.668190 where: bonds (distance) C4'-P energy: -73.625 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1213.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.366435 (E_RNA) where: Base-Base interactions energy: -814.044 where: short stacking energy: -323.284 Base-Backbone interact. energy: -2.749 local terms energy: -399.573066 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -93.496 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -90.581 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1007.913265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.913265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.727257 (E_RNA) where: Base-Base interactions energy: -678.678 where: short stacking energy: -264.420 Base-Backbone interact. energy: -0.065 local terms energy: -342.984262 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -75.350 flat angles C4'-P-C4' energy: -88.287 flat angles P-C4'-P energy: -53.420 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 13.814 (S_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: 57 Temperature: 1.250000 Total energy: -1000.672031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.672031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.420140 (E_RNA) where: Base-Base interactions energy: -649.459 where: short stacking energy: -294.579 Base-Backbone interact. energy: -1.148 local terms energy: -356.812462 where: bonds (distance) C4'-P energy: -75.895 bonds (distance) P-C4' energy: -72.725 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -898.764203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.764203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.703531 (E_RNA) where: Base-Base interactions energy: -604.212 where: short stacking energy: -244.768 Base-Backbone interact. energy: -1.381 local terms energy: -304.111303 where: bonds (distance) C4'-P energy: -81.799 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -78.062 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -643.768133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.768133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.037339 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -171.496 Base-Backbone interact. energy: -4.174 local terms energy: -295.532985 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 23.269 (S_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: 58 Temperature: 0.900000 Total energy: -1612.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.118065 (E_RNA) where: Base-Base interactions energy: -1117.978 where: short stacking energy: -472.811 Base-Backbone interact. energy: -1.876 local terms energy: -495.264031 where: bonds (distance) C4'-P energy: -89.614 bonds (distance) P-C4' energy: -88.367 flat angles C4'-P-C4' energy: -109.165 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -138.888 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1532.803877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.803877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.275605 (E_RNA) where: Base-Base interactions energy: -1071.671 where: short stacking energy: -438.868 Base-Backbone interact. energy: -1.368 local terms energy: -464.236423 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -94.496 flat angles C4'-P-C4' energy: -99.512 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -127.135 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1485.085427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.085427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.496898 (E_RNA) where: Base-Base interactions energy: -1029.524 where: short stacking energy: -425.389 Base-Backbone interact. energy: 1.016 local terms energy: -467.988646 where: bonds (distance) C4'-P energy: -88.002 bonds (distance) P-C4' energy: -85.383 flat angles C4'-P-C4' energy: -100.172 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -131.703 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1363.044020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.044020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.634740 (E_RNA) where: Base-Base interactions energy: -925.926 where: short stacking energy: -351.501 Base-Backbone interact. energy: -0.668 local terms energy: -441.041627 where: bonds (distance) C4'-P energy: -91.562 bonds (distance) P-C4' energy: -87.395 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -78.857 tors. eta vs tors. theta energy: -100.439 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1267.509243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.509243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.120217 (E_RNA) where: Base-Base interactions energy: -863.791 where: short stacking energy: -368.203 Base-Backbone interact. energy: -1.732 local terms energy: -408.596886 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -113.494 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1197.709458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.709458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.525380 (E_RNA) where: Base-Base interactions energy: -816.459 where: short stacking energy: -339.834 Base-Backbone interact. energy: -0.430 local terms energy: -384.636931 where: bonds (distance) C4'-P energy: -80.282 bonds (distance) P-C4' energy: -74.658 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -993.156474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.156474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.059463 (E_RNA) where: Base-Base interactions energy: -642.177 where: short stacking energy: -251.648 Base-Backbone interact. energy: -1.775 local terms energy: -352.106733 where: bonds (distance) C4'-P energy: -78.089 bonds (distance) P-C4' energy: -72.181 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 2.903 (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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1045.507960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.927613 (E_RNA) where: Base-Base interactions energy: -701.075 where: short stacking energy: -286.336 Base-Backbone interact. energy: 0.789 local terms energy: -356.640833 where: bonds (distance) C4'-P energy: -82.626 bonds (distance) P-C4' energy: -83.934 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -917.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.044062 (E_RNA) where: Base-Base interactions energy: -629.188 where: short stacking energy: -248.388 Base-Backbone interact. energy: 0.311 local terms energy: -303.166710 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -628.299507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.299507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.547456 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -164.620 Base-Backbone interact. energy: 10.923 local terms energy: -275.338910 where: bonds (distance) C4'-P energy: -79.568 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 15.248 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1599.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.226794 (E_RNA) where: Base-Base interactions energy: -1103.085 where: short stacking energy: -474.282 Base-Backbone interact. energy: -1.539 local terms energy: -497.602435 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -84.102 flat angles C4'-P-C4' energy: -107.401 flat angles P-C4'-P energy: -72.083 tors. eta vs tors. theta energy: -142.514 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1556.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.668639 (E_RNA) where: Base-Base interactions energy: -1059.076 where: short stacking energy: -445.548 Base-Backbone interact. energy: -1.953 local terms energy: -501.640114 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -91.456 flat angles C4'-P-C4' energy: -109.199 flat angles P-C4'-P energy: -64.548 tors. eta vs tors. theta energy: -139.371 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1475.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.077684 (E_RNA) where: Base-Base interactions energy: -1030.057 where: short stacking energy: -417.228 Base-Backbone interact. energy: -0.534 local terms energy: -452.487013 where: bonds (distance) C4'-P energy: -86.879 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -107.215 flat angles P-C4'-P energy: -64.142 tors. eta vs tors. theta energy: -122.195 Dist. restrs. and SS energy: 7.983 (S_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: 59 Temperature: 1.050000 Total energy: -1404.535684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.535684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.910302 (E_RNA) where: Base-Base interactions energy: -974.393 where: short stacking energy: -378.519 Base-Backbone interact. energy: -0.596 local terms energy: -434.921478 where: bonds (distance) C4'-P energy: -81.773 bonds (distance) P-C4' energy: -90.673 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -64.706 tors. eta vs tors. theta energy: -99.884 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1321.397504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.397504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.994159 (E_RNA) where: Base-Base interactions energy: -889.556 where: short stacking energy: -372.995 Base-Backbone interact. energy: -1.165 local terms energy: -435.273608 where: bonds (distance) C4'-P energy: -93.942 bonds (distance) P-C4' energy: -82.694 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -70.799 tors. eta vs tors. theta energy: -100.002 Dist. restrs. and SS energy: 4.597 (S_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: 59 Temperature: 1.150000 Total energy: -1206.211199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.211199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.520999 (E_RNA) where: Base-Base interactions energy: -805.437 where: short stacking energy: -331.540 Base-Backbone interact. energy: -1.312 local terms energy: -402.771905 where: bonds (distance) C4'-P energy: -76.877 bonds (distance) P-C4' energy: -88.619 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -100.408 Dist. restrs. and SS energy: 3.310 (S_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: 59 Temperature: 1.200000 Total energy: -1005.692653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.692653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.717789 (E_RNA) where: Base-Base interactions energy: -651.623 where: short stacking energy: -275.049 Base-Backbone interact. energy: -2.273 local terms energy: -355.821564 where: bonds (distance) C4'-P energy: -84.927 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1014.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.316501 (E_RNA) where: Base-Base interactions energy: -671.620 where: short stacking energy: -293.015 Base-Backbone interact. energy: 0.223 local terms energy: -355.920030 where: bonds (distance) C4'-P energy: -71.345 bonds (distance) P-C4' energy: -75.904 flat angles C4'-P-C4' energy: -81.650 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -925.276858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.276858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.503994 (E_RNA) where: Base-Base interactions energy: -612.666 where: short stacking energy: -258.394 Base-Backbone interact. energy: -1.843 local terms energy: -322.995746 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -72.184 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -657.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.162983 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -159.191 Base-Backbone interact. energy: 0.682 local terms energy: -284.456215 where: bonds (distance) C4'-P energy: -73.926 bonds (distance) P-C4' energy: -88.006 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 19.955 (S_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: 60 Temperature: 0.900000 Total energy: -1605.118618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.118618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.849917 (E_RNA) where: Base-Base interactions energy: -1105.676 where: short stacking energy: -458.993 Base-Backbone interact. energy: 2.303 local terms energy: -505.476835 where: bonds (distance) C4'-P energy: -98.329 bonds (distance) P-C4' energy: -88.514 flat angles C4'-P-C4' energy: -101.447 flat angles P-C4'-P energy: -67.546 tors. eta vs tors. theta energy: -149.641 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1543.061103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.061103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.178701 (E_RNA) where: Base-Base interactions energy: -1076.212 where: short stacking energy: -449.653 Base-Backbone interact. energy: -0.739 local terms energy: -469.228496 where: bonds (distance) C4'-P energy: -85.295 bonds (distance) P-C4' energy: -85.775 flat angles C4'-P-C4' energy: -99.452 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -136.958 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1533.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.458490 (E_RNA) where: Base-Base interactions energy: -1065.383 where: short stacking energy: -453.866 Base-Backbone interact. energy: -2.444 local terms energy: -471.630915 where: bonds (distance) C4'-P energy: -75.956 bonds (distance) P-C4' energy: -82.428 flat angles C4'-P-C4' energy: -112.331 flat angles P-C4'-P energy: -66.878 tors. eta vs tors. theta energy: -134.039 Dist. restrs. and SS energy: 6.292 (S_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: 60 Temperature: 1.050000 Total energy: -1378.729455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.729455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.706515 (E_RNA) where: Base-Base interactions energy: -976.250 where: short stacking energy: -384.836 Base-Backbone interact. energy: -2.415 local terms energy: -405.041434 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -91.390 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -103.095 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1302.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.379488 (E_RNA) where: Base-Base interactions energy: -892.647 where: short stacking energy: -374.201 Base-Backbone interact. energy: -4.439 local terms energy: -413.293009 where: bonds (distance) C4'-P energy: -77.698 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -107.184 Dist. restrs. and SS energy: 7.392 (S_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: 60 Temperature: 1.150000 Total energy: -1224.586898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.586898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.745228 (E_RNA) where: Base-Base interactions energy: -823.949 where: short stacking energy: -357.726 Base-Backbone interact. energy: -2.178 local terms energy: -406.617997 where: bonds (distance) C4'-P energy: -90.310 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -95.091 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -100.371 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1053.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.787398 (E_RNA) where: Base-Base interactions energy: -709.471 where: short stacking energy: -312.860 Base-Backbone interact. energy: 0.957 local terms energy: -365.272773 where: bonds (distance) C4'-P energy: -73.497 bonds (distance) P-C4' energy: -74.597 flat angles C4'-P-C4' energy: -87.766 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -77.111 Dist. restrs. and SS energy: 20.182 (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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -963.993393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.993393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.990624 (E_RNA) where: Base-Base interactions energy: -629.427 where: short stacking energy: -291.853 Base-Backbone interact. energy: -0.173 local terms energy: -337.389801 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -76.441 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -68.756 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -898.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.503834 (E_RNA) where: Base-Base interactions energy: -604.210 where: short stacking energy: -243.654 Base-Backbone interact. energy: 1.154 local terms energy: -308.448434 where: bonds (distance) C4'-P energy: -66.968 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -74.755 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -609.896584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.226465 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -156.313 Base-Backbone interact. energy: -1.610 local terms energy: -276.245335 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -77.947 flat angles C4'-P-C4' energy: -75.674 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 32.330 (S_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: 61 Temperature: 0.900000 Total energy: -1621.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.259480 (E_RNA) where: Base-Base interactions energy: -1116.358 where: short stacking energy: -478.416 Base-Backbone interact. energy: -3.244 local terms energy: -503.658332 where: bonds (distance) C4'-P energy: -93.568 bonds (distance) P-C4' energy: -98.170 flat angles C4'-P-C4' energy: -96.899 flat angles P-C4'-P energy: -69.170 tors. eta vs tors. theta energy: -145.851 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1543.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.550165 (E_RNA) where: Base-Base interactions energy: -1075.489 where: short stacking energy: -463.323 Base-Backbone interact. energy: -2.663 local terms energy: -475.397906 where: bonds (distance) C4'-P energy: -88.195 bonds (distance) P-C4' energy: -90.942 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -66.750 tors. eta vs tors. theta energy: -129.377 Dist. restrs. and SS energy: 10.080 (S_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: 61 Temperature: 1.000000 Total energy: -1516.276951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.276951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.030701 (E_RNA) where: Base-Base interactions energy: -1022.455 where: short stacking energy: -428.147 Base-Backbone interact. energy: -1.825 local terms energy: -495.750649 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -102.079 flat angles C4'-P-C4' energy: -101.810 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -135.267 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1406.268261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.268261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.189787 (E_RNA) where: Base-Base interactions energy: -986.814 where: short stacking energy: -380.051 Base-Backbone interact. energy: -0.127 local terms energy: -422.248832 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -87.728 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -64.722 tors. eta vs tors. theta energy: -111.694 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1274.046140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.046140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.944377 (E_RNA) where: Base-Base interactions energy: -849.394 where: short stacking energy: -358.294 Base-Backbone interact. energy: -1.665 local terms energy: -426.885394 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -78.856 flat angles C4'-P-C4' energy: -98.142 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -109.215 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1232.202579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.202579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.160456 (E_RNA) where: Base-Base interactions energy: -833.324 where: short stacking energy: -344.101 Base-Backbone interact. energy: -1.176 local terms energy: -404.659876 where: bonds (distance) C4'-P energy: -78.022 bonds (distance) P-C4' energy: -79.488 flat angles C4'-P-C4' energy: -89.293 flat angles P-C4'-P energy: -59.135 tors. eta vs tors. theta energy: -98.722 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1055.233501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.233501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.041909 (E_RNA) where: Base-Base interactions energy: -710.988 where: short stacking energy: -306.231 Base-Backbone interact. energy: 0.722 local terms energy: -364.775717 where: bonds (distance) C4'-P energy: -81.616 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -83.826 Dist. restrs. and SS energy: 19.808 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -986.062696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.062696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.085640 (E_RNA) where: Base-Base interactions energy: -638.841 where: short stacking energy: -281.059 Base-Backbone interact. energy: -1.837 local terms energy: -350.407626 where: bonds (distance) C4'-P energy: -85.965 bonds (distance) P-C4' energy: -70.082 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -962.951279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.951279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.269975 (E_RNA) where: Base-Base interactions energy: -670.413 where: short stacking energy: -280.536 Base-Backbone interact. energy: -0.237 local terms energy: -302.619879 where: bonds (distance) C4'-P energy: -66.917 bonds (distance) P-C4' energy: -67.111 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -587.845108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035766 (E_RNA) where: Base-Base interactions energy: -344.656 where: short stacking energy: -156.662 Base-Backbone interact. energy: 5.816 local terms energy: -263.196713 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1570.109958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.109958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.892413 (E_RNA) where: Base-Base interactions energy: -1082.780 where: short stacking energy: -440.749 Base-Backbone interact. energy: -0.750 local terms energy: -492.362649 where: bonds (distance) C4'-P energy: -87.698 bonds (distance) P-C4' energy: -91.407 flat angles C4'-P-C4' energy: -105.698 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -137.362 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1586.039688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.039688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.661883 (E_RNA) where: Base-Base interactions energy: -1109.245 where: short stacking energy: -479.152 Base-Backbone interact. energy: -2.491 local terms energy: -479.925609 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -84.058 flat angles C4'-P-C4' energy: -102.574 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -145.018 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1527.206260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.206260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.480041 (E_RNA) where: Base-Base interactions energy: -1047.713 where: short stacking energy: -451.703 Base-Backbone interact. energy: -0.169 local terms energy: -482.598349 where: bonds (distance) C4'-P energy: -92.636 bonds (distance) P-C4' energy: -85.474 flat angles C4'-P-C4' energy: -104.207 flat angles P-C4'-P energy: -66.650 tors. eta vs tors. theta energy: -133.632 Dist. restrs. and SS energy: 3.274 (S_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: 62 Temperature: 1.050000 Total energy: -1389.905760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.905760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.780516 (E_RNA) where: Base-Base interactions energy: -953.049 where: short stacking energy: -363.167 Base-Backbone interact. energy: 0.740 local terms energy: -444.471381 where: bonds (distance) C4'-P energy: -90.641 bonds (distance) P-C4' energy: -86.493 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -62.659 tors. eta vs tors. theta energy: -109.541 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1301.358841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.358841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.533979 (E_RNA) where: Base-Base interactions energy: -878.430 where: short stacking energy: -396.558 Base-Backbone interact. energy: 0.704 local terms energy: -426.808120 where: bonds (distance) C4'-P energy: -90.206 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -52.597 tors. eta vs tors. theta energy: -117.849 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1235.866772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.866772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.864306 (E_RNA) where: Base-Base interactions energy: -855.878 where: short stacking energy: -358.371 Base-Backbone interact. energy: -2.855 local terms energy: -383.130724 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -102.553 Dist. restrs. and SS energy: 5.998 (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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1021.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.812364 (E_RNA) where: Base-Base interactions energy: -692.097 where: short stacking energy: -278.605 Base-Backbone interact. energy: -1.792 local terms energy: -332.923735 where: bonds (distance) C4'-P energy: -93.038 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -974.533111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.533111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.460950 (E_RNA) where: Base-Base interactions energy: -640.844 where: short stacking energy: -272.739 Base-Backbone interact. energy: 1.373 local terms energy: -343.990083 where: bonds (distance) C4'-P energy: -80.469 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -60.957 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -843.899313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.899313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.212744 (E_RNA) where: Base-Base interactions energy: -565.075 where: short stacking energy: -232.635 Base-Backbone interact. energy: 0.426 local terms energy: -297.563624 where: bonds (distance) C4'-P energy: -61.014 bonds (distance) P-C4' energy: -81.417 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 18.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -600.560869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835529 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -163.524 Base-Backbone interact. energy: -2.208 local terms energy: -256.943231 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 14.275 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1565.391733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.391733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.818026 (E_RNA) where: Base-Base interactions energy: -1077.106 where: short stacking energy: -432.515 Base-Backbone interact. energy: -2.696 local terms energy: -493.016228 where: bonds (distance) C4'-P energy: -92.990 bonds (distance) P-C4' energy: -93.546 flat angles C4'-P-C4' energy: -107.884 flat angles P-C4'-P energy: -65.873 tors. eta vs tors. theta energy: -132.725 Dist. restrs. and SS energy: 7.426 (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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1584.525849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.525849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.714035 (E_RNA) where: Base-Base interactions energy: -1107.394 where: short stacking energy: -476.483 Base-Backbone interact. energy: -3.308 local terms energy: -479.012553 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -103.795 flat angles P-C4'-P energy: -66.108 tors. eta vs tors. theta energy: -147.611 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1516.050463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.050463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.037776 (E_RNA) where: Base-Base interactions energy: -1056.830 where: short stacking energy: -430.405 Base-Backbone interact. energy: -1.954 local terms energy: -460.253423 where: bonds (distance) C4'-P energy: -84.961 bonds (distance) P-C4' energy: -81.077 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -129.389 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: 63 Temperature: 1.050000 Total energy: -1427.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.525114 (E_RNA) where: Base-Base interactions energy: -1006.363 where: short stacking energy: -395.335 Base-Backbone interact. energy: 2.843 local terms energy: -433.005941 where: bonds (distance) C4'-P energy: -86.035 bonds (distance) P-C4' energy: -86.088 flat angles C4'-P-C4' energy: -85.453 flat angles P-C4'-P energy: -65.483 tors. eta vs tors. theta energy: -109.946 Dist. restrs. and SS energy: 8.569 (S_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: 63 Temperature: 1.100000 Total energy: -1314.642672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.642672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.589906 (E_RNA) where: Base-Base interactions energy: -897.094 where: short stacking energy: -362.592 Base-Backbone interact. energy: -3.087 local terms energy: -421.408448 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -100.430 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -112.716 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1179.121384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.121384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.417446 (E_RNA) where: Base-Base interactions energy: -784.990 where: short stacking energy: -319.614 Base-Backbone interact. energy: 1.117 local terms energy: -400.543978 where: bonds (distance) C4'-P energy: -82.835 bonds (distance) P-C4' energy: -91.491 flat angles C4'-P-C4' energy: -88.524 flat angles P-C4'-P energy: -51.217 tors. eta vs tors. theta energy: -86.477 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1044.204439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.204439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.885609 (E_RNA) where: Base-Base interactions energy: -676.285 where: short stacking energy: -286.977 Base-Backbone interact. energy: 1.828 local terms energy: -382.429425 where: bonds (distance) C4'-P energy: -88.149 bonds (distance) P-C4' energy: -87.096 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 12.681 (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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -972.478681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.478681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.129285 (E_RNA) where: Base-Base interactions energy: -655.579 where: short stacking energy: -277.354 Base-Backbone interact. energy: -0.234 local terms energy: -323.316412 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 6.651 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -779.929790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.929790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.358295 (E_RNA) where: Base-Base interactions energy: -497.926 where: short stacking energy: -214.169 Base-Backbone interact. energy: -2.920 local terms energy: -301.511832 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -75.507 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 22.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -662.425491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.177970 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.159 local terms energy: -255.936474 where: bonds (distance) C4'-P energy: -80.878 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 20.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1593.833513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.833513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.422392 (E_RNA) where: Base-Base interactions energy: -1085.218 where: short stacking energy: -450.595 Base-Backbone interact. energy: 0.938 local terms energy: -511.141658 where: bonds (distance) C4'-P energy: -99.093 bonds (distance) P-C4' energy: -89.819 flat angles C4'-P-C4' energy: -109.324 flat angles P-C4'-P energy: -72.634 tors. eta vs tors. theta energy: -140.273 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1559.533185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.533185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.056457 (E_RNA) where: Base-Base interactions energy: -1082.912 where: short stacking energy: -437.618 Base-Backbone interact. energy: -3.604 local terms energy: -482.540554 where: bonds (distance) C4'-P energy: -78.347 bonds (distance) P-C4' energy: -89.082 flat angles C4'-P-C4' energy: -102.221 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -135.339 Dist. restrs. and SS energy: 9.523 (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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1547.636627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.636627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.326113 (E_RNA) where: Base-Base interactions energy: -1067.328 where: short stacking energy: -443.446 Base-Backbone interact. energy: -5.201 local terms energy: -477.796983 where: bonds (distance) C4'-P energy: -82.367 bonds (distance) P-C4' energy: -82.099 flat angles C4'-P-C4' energy: -102.197 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -139.540 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1425.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.369676 (E_RNA) where: Base-Base interactions energy: -999.697 where: short stacking energy: -411.926 Base-Backbone interact. energy: 3.877 local terms energy: -434.549860 where: bonds (distance) C4'-P energy: -85.154 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -119.917 Dist. restrs. and SS energy: 5.076 (S_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: 64 Temperature: 1.100000 Total energy: -1294.211321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.211321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.477403 (E_RNA) where: Base-Base interactions energy: -863.119 where: short stacking energy: -355.338 Base-Backbone interact. energy: -0.302 local terms energy: -437.056876 where: bonds (distance) C4'-P energy: -86.592 bonds (distance) P-C4' energy: -94.630 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1204.070605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.237201 (E_RNA) where: Base-Base interactions energy: -826.205 where: short stacking energy: -353.120 Base-Backbone interact. energy: -1.045 local terms energy: -389.986893 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -84.616 flat angles P-C4'-P energy: -60.059 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 13.167 (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: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1122.650857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.650857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.145871 (E_RNA) where: Base-Base interactions energy: -753.811 where: short stacking energy: -320.800 Base-Backbone interact. energy: 0.744 local terms energy: -372.078870 where: bonds (distance) C4'-P energy: -75.435 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -955.293661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.293661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.700103 (E_RNA) where: Base-Base interactions energy: -627.636 where: short stacking energy: -253.642 Base-Backbone interact. energy: -0.239 local terms energy: -329.825842 where: bonds (distance) C4'-P energy: -75.347 bonds (distance) P-C4' energy: -79.829 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -48.591 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -843.346364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.346364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.616438 (E_RNA) where: Base-Base interactions energy: -558.322 where: short stacking energy: -240.607 Base-Backbone interact. energy: -0.903 local terms energy: -301.391900 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -80.166 flat angles C4'-P-C4' energy: -72.597 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 17.270 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -688.341528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.341528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.857314 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -185.350 Base-Backbone interact. energy: 0.298 local terms energy: -260.215651 where: bonds (distance) C4'-P energy: -71.057 bonds (distance) P-C4' energy: -75.255 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 19.516 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1627.365952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.365952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.200734 (E_RNA) where: Base-Base interactions energy: -1132.260 where: short stacking energy: -477.679 Base-Backbone interact. energy: -1.784 local terms energy: -495.156632 where: bonds (distance) C4'-P energy: -86.104 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -96.460 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -147.560 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1563.786567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.233947 (E_RNA) where: Base-Base interactions energy: -1074.183 where: short stacking energy: -449.377 Base-Backbone interact. energy: 3.479 local terms energy: -503.529863 where: bonds (distance) C4'-P energy: -96.894 bonds (distance) P-C4' energy: -88.413 flat angles C4'-P-C4' energy: -110.498 flat angles P-C4'-P energy: -67.792 tors. eta vs tors. theta energy: -139.932 Dist. restrs. and SS energy: 10.447 (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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1494.538170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.538170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.585033 (E_RNA) where: Base-Base interactions energy: -1016.123 where: short stacking energy: -442.790 Base-Backbone interact. energy: -2.765 local terms energy: -479.696519 where: bonds (distance) C4'-P energy: -79.637 bonds (distance) P-C4' energy: -92.511 flat angles C4'-P-C4' energy: -109.751 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -132.082 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1377.208910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.208910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.619002 (E_RNA) where: Base-Base interactions energy: -943.502 where: short stacking energy: -365.736 Base-Backbone interact. energy: -0.925 local terms energy: -444.192234 where: bonds (distance) C4'-P energy: -79.561 bonds (distance) P-C4' energy: -99.773 flat angles C4'-P-C4' energy: -88.571 flat angles P-C4'-P energy: -68.192 tors. eta vs tors. theta energy: -108.095 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1283.920510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.920510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.263583 (E_RNA) where: Base-Base interactions energy: -871.675 where: short stacking energy: -378.705 Base-Backbone interact. energy: 1.249 local terms energy: -420.837948 where: bonds (distance) C4'-P energy: -90.375 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -83.403 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -117.267 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1218.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.079106 (E_RNA) where: Base-Base interactions energy: -833.729 where: short stacking energy: -339.916 Base-Backbone interact. energy: 1.002 local terms energy: -390.351318 where: bonds (distance) C4'-P energy: -82.132 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -84.255 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -99.897 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1169.978168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.978168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.719626 (E_RNA) where: Base-Base interactions energy: -786.666 where: short stacking energy: -341.690 Base-Backbone interact. energy: -1.932 local terms energy: -393.121539 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -95.979 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -98.684 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -951.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.949706 (E_RNA) where: Base-Base interactions energy: -607.612 where: short stacking energy: -268.494 Base-Backbone interact. energy: -4.115 local terms energy: -341.222529 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -63.043 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: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -871.326411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.326411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.410926 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -224.629 Base-Backbone interact. energy: 3.293 local terms energy: -332.310796 where: bonds (distance) C4'-P energy: -73.892 bonds (distance) P-C4' energy: -89.777 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 8.085 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -685.356318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.356318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.941271 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -188.888 Base-Backbone interact. energy: -0.384 local terms energy: -293.912278 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -83.181 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 9.585 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1607.022581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.022581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.603647 (E_RNA) where: Base-Base interactions energy: -1118.845 where: short stacking energy: -476.109 Base-Backbone interact. energy: 0.523 local terms energy: -490.281813 where: bonds (distance) C4'-P energy: -85.222 bonds (distance) P-C4' energy: -89.530 flat angles C4'-P-C4' energy: -104.246 flat angles P-C4'-P energy: -70.304 tors. eta vs tors. theta energy: -140.979 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1539.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.798285 (E_RNA) where: Base-Base interactions energy: -1071.559 where: short stacking energy: -460.331 Base-Backbone interact. energy: -0.668 local terms energy: -476.571342 where: bonds (distance) C4'-P energy: -85.567 bonds (distance) P-C4' energy: -94.478 flat angles C4'-P-C4' energy: -93.354 flat angles P-C4'-P energy: -66.185 tors. eta vs tors. theta energy: -136.988 Dist. restrs. and SS energy: 9.674 (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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1486.277468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.277468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.708865 (E_RNA) where: Base-Base interactions energy: -1025.239 where: short stacking energy: -418.134 Base-Backbone interact. energy: -3.795 local terms energy: -463.674932 where: bonds (distance) C4'-P energy: -100.704 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -94.230 flat angles P-C4'-P energy: -68.315 tors. eta vs tors. theta energy: -124.337 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1364.422538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.422538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.647315 (E_RNA) where: Base-Base interactions energy: -928.686 where: short stacking energy: -396.455 Base-Backbone interact. energy: -3.552 local terms energy: -438.408711 where: bonds (distance) C4'-P energy: -85.003 bonds (distance) P-C4' energy: -94.490 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -104.363 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1332.882404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.882404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.702662 (E_RNA) where: Base-Base interactions energy: -909.262 where: short stacking energy: -387.929 Base-Backbone interact. energy: -1.355 local terms energy: -431.085008 where: bonds (distance) C4'-P energy: -86.324 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -87.913 flat angles P-C4'-P energy: -71.734 tors. eta vs tors. theta energy: -99.446 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1199.321833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.321833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.168142 (E_RNA) where: Base-Base interactions energy: -813.914 where: short stacking energy: -338.107 Base-Backbone interact. energy: -2.429 local terms energy: -389.825095 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -87.144 Dist. restrs. and SS energy: 6.846 (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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1123.617996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.617996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.732307 (E_RNA) where: Base-Base interactions energy: -786.519 where: short stacking energy: -324.188 Base-Backbone interact. energy: -1.553 local terms energy: -344.660829 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -83.068 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -55.789 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 9.114 (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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -924.497347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.497347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.144279 (E_RNA) where: Base-Base interactions energy: -593.771 where: short stacking energy: -255.642 Base-Backbone interact. energy: 0.190 local terms energy: -335.562398 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -73.583 flat angles P-C4'-P energy: -50.676 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -828.638592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.638592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.954553 (E_RNA) where: Base-Base interactions energy: -520.023 where: short stacking energy: -225.973 Base-Backbone interact. energy: 7.766 local terms energy: -335.697718 where: bonds (distance) C4'-P energy: -81.002 bonds (distance) P-C4' energy: -97.105 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 19.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -653.571007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.571007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.552194 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -175.264 Base-Backbone interact. energy: -4.071 local terms energy: -274.962979 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -77.901 flat angles C4'-P-C4' energy: -73.075 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 13.981 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1604.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.381648 (E_RNA) where: Base-Base interactions energy: -1092.852 where: short stacking energy: -454.784 Base-Backbone interact. energy: -3.312 local terms energy: -510.217651 where: bonds (distance) C4'-P energy: -101.442 bonds (distance) P-C4' energy: -90.330 flat angles C4'-P-C4' energy: -108.796 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -142.621 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1517.322070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.322070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.253648 (E_RNA) where: Base-Base interactions energy: -1060.937 where: short stacking energy: -452.958 Base-Backbone interact. energy: -0.301 local terms energy: -466.015915 where: bonds (distance) C4'-P energy: -93.726 bonds (distance) P-C4' energy: -83.590 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -59.327 tors. eta vs tors. theta energy: -131.177 Dist. restrs. and SS energy: 9.932 (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: 67 Temperature: 1.000000 Total energy: -1486.686791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.686791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.020047 (E_RNA) where: Base-Base interactions energy: -1035.045 where: short stacking energy: -439.413 Base-Backbone interact. energy: 2.216 local terms energy: -457.191584 where: bonds (distance) C4'-P energy: -88.843 bonds (distance) P-C4' energy: -83.224 flat angles C4'-P-C4' energy: -93.738 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -130.430 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1381.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.701403 (E_RNA) where: Base-Base interactions energy: -955.613 where: short stacking energy: -400.790 Base-Backbone interact. energy: -1.718 local terms energy: -431.371252 where: bonds (distance) C4'-P energy: -89.868 bonds (distance) P-C4' energy: -78.478 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -103.537 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1351.973832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.973832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.375080 (E_RNA) where: Base-Base interactions energy: -915.746 where: short stacking energy: -395.482 Base-Backbone interact. energy: -2.910 local terms energy: -437.719421 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -82.643 flat angles C4'-P-C4' energy: -92.502 flat angles P-C4'-P energy: -69.835 tors. eta vs tors. theta energy: -110.535 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1191.275016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.553872 (E_RNA) where: Base-Base interactions energy: -802.136 where: short stacking energy: -319.188 Base-Backbone interact. energy: -1.648 local terms energy: -391.769120 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -83.627 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1114.584333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.175839 (E_RNA) where: Base-Base interactions energy: -762.492 where: short stacking energy: -325.572 Base-Backbone interact. energy: -1.054 local terms energy: -359.630527 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -78.014 flat angles C4'-P-C4' energy: -80.403 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -85.027 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -915.571072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.571072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.968594 (E_RNA) where: Base-Base interactions energy: -596.824 where: short stacking energy: -248.347 Base-Backbone interact. energy: -0.237 local terms energy: -322.907664 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -76.092 flat angles C4'-P-C4' energy: -77.215 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 4.398 (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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -895.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.937349 (E_RNA) where: Base-Base interactions energy: -565.453 where: short stacking energy: -245.703 Base-Backbone interact. energy: -0.599 local terms energy: -333.884804 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 4.929 (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: 67 Temperature: 1.350000 Total energy: -654.513901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.513901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.575516 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.557 local terms energy: -274.059568 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 17.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1612.924212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.924212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.644751 (E_RNA) where: Base-Base interactions energy: -1097.431 where: short stacking energy: -458.092 Base-Backbone interact. energy: -0.973 local terms energy: -518.240565 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -99.104 flat angles C4'-P-C4' energy: -103.443 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -143.813 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1568.912848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.912848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.681020 (E_RNA) where: Base-Base interactions energy: -1088.052 where: short stacking energy: -459.484 Base-Backbone interact. energy: -0.572 local terms energy: -489.057276 where: bonds (distance) C4'-P energy: -88.611 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -107.225 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -144.904 Dist. restrs. and SS energy: 8.768 (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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1469.371817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.371817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.815430 (E_RNA) where: Base-Base interactions energy: -1026.251 where: short stacking energy: -447.717 Base-Backbone interact. energy: 0.226 local terms energy: -446.790453 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -104.140 flat angles P-C4'-P energy: -65.083 tors. eta vs tors. theta energy: -124.347 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1422.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.467587 (E_RNA) where: Base-Base interactions energy: -994.731 where: short stacking energy: -397.984 Base-Backbone interact. energy: 2.565 local terms energy: -439.302131 where: bonds (distance) C4'-P energy: -78.454 bonds (distance) P-C4' energy: -87.420 flat angles C4'-P-C4' energy: -99.012 flat angles P-C4'-P energy: -65.698 tors. eta vs tors. theta energy: -108.717 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1317.283074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.283074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.357003 (E_RNA) where: Base-Base interactions energy: -902.009 where: short stacking energy: -400.266 Base-Backbone interact. energy: -3.036 local terms energy: -416.312010 where: bonds (distance) C4'-P energy: -71.973 bonds (distance) P-C4' energy: -77.625 flat angles C4'-P-C4' energy: -97.919 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -117.254 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1211.284685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.284685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.357285 (E_RNA) where: Base-Base interactions energy: -843.024 where: short stacking energy: -339.064 Base-Backbone interact. energy: 1.788 local terms energy: -379.120628 where: bonds (distance) C4'-P energy: -61.982 bonds (distance) P-C4' energy: -89.488 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -86.284 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1130.424321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.424321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.922461 (E_RNA) where: Base-Base interactions energy: -775.346 where: short stacking energy: -327.360 Base-Backbone interact. energy: 0.900 local terms energy: -362.476683 where: bonds (distance) C4'-P energy: -73.267 bonds (distance) P-C4' energy: -73.032 flat angles C4'-P-C4' energy: -90.438 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -82.860 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -977.367444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.367444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.016480 (E_RNA) where: Base-Base interactions energy: -686.401 where: short stacking energy: -286.163 Base-Backbone interact. energy: 8.054 local terms energy: -308.669324 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -77.291 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 9.649 (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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -911.642573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.642573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.781061 (E_RNA) where: Base-Base interactions energy: -587.327 where: short stacking energy: -256.800 Base-Backbone interact. energy: -2.194 local terms energy: -324.259854 where: bonds (distance) C4'-P energy: -65.256 bonds (distance) P-C4' energy: -81.902 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -54.425 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -643.814136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.814136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.487885 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -194.741 Base-Backbone interact. energy: 8.374 local terms energy: -228.508677 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 10.674 (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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1622.348383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.348383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.397996 (E_RNA) where: Base-Base interactions energy: -1114.896 where: short stacking energy: -481.435 Base-Backbone interact. energy: -2.011 local terms energy: -510.491388 where: bonds (distance) C4'-P energy: -92.193 bonds (distance) P-C4' energy: -85.509 flat angles C4'-P-C4' energy: -112.586 flat angles P-C4'-P energy: -74.129 tors. eta vs tors. theta energy: -146.074 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1555.940378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.940378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.767658 (E_RNA) where: Base-Base interactions energy: -1086.674 where: short stacking energy: -462.874 Base-Backbone interact. energy: 1.629 local terms energy: -477.722454 where: bonds (distance) C4'-P energy: -83.149 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -108.386 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -145.794 Dist. restrs. and SS energy: 6.827 (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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1471.178596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.178596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.947142 (E_RNA) where: Base-Base interactions energy: -1014.244 where: short stacking energy: -418.654 Base-Backbone interact. energy: -2.017 local terms energy: -458.686777 where: bonds (distance) C4'-P energy: -85.816 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -111.464 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -117.452 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1408.223228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.223228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.024173 (E_RNA) where: Base-Base interactions energy: -988.508 where: short stacking energy: -419.389 Base-Backbone interact. energy: -0.398 local terms energy: -427.118026 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -94.629 flat angles C4'-P-C4' energy: -89.435 flat angles P-C4'-P energy: -60.437 tors. eta vs tors. theta energy: -110.190 Dist. restrs. and SS energy: 7.801 (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: 69 Temperature: 1.100000 Total energy: -1303.784392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.784392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.745346 (E_RNA) where: Base-Base interactions energy: -870.048 where: short stacking energy: -374.723 Base-Backbone interact. energy: -0.786 local terms energy: -434.912178 where: bonds (distance) C4'-P energy: -91.349 bonds (distance) P-C4' energy: -81.072 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -111.739 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1275.318942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.318942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.351602 (E_RNA) where: Base-Base interactions energy: -886.384 where: short stacking energy: -374.357 Base-Backbone interact. energy: 0.220 local terms energy: -401.188433 where: bonds (distance) C4'-P energy: -82.754 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -102.340 Dist. restrs. and SS energy: 12.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1091.322992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.322992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.029696 (E_RNA) where: Base-Base interactions energy: -738.311 where: short stacking energy: -309.190 Base-Backbone interact. energy: -0.534 local terms energy: -360.184449 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -78.871 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 7.707 (S_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: 69 Temperature: 1.250000 Total energy: -938.927304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.927304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.756701 (E_RNA) where: Base-Base interactions energy: -623.582 where: short stacking energy: -267.117 Base-Backbone interact. energy: -1.883 local terms energy: -320.291248 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -93.865 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -49.441 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -948.481961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.481961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.408860 (E_RNA) where: Base-Base interactions energy: -645.684 where: short stacking energy: -265.521 Base-Backbone interact. energy: 0.113 local terms energy: -313.838281 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -72.542 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 10.927 (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: 69 Temperature: 1.350000 Total energy: -620.490096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.490096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.379169 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -203.735 Base-Backbone interact. energy: -2.301 local terms energy: -254.926866 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 28.889 (S_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: 70 Temperature: 0.900000 Total energy: -1590.807445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.807445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.323523 (E_RNA) where: Base-Base interactions energy: -1100.562 where: short stacking energy: -469.759 Base-Backbone interact. energy: -0.391 local terms energy: -493.370368 where: bonds (distance) C4'-P energy: -85.566 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -100.186 flat angles P-C4'-P energy: -71.876 tors. eta vs tors. theta energy: -145.983 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1537.097169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.097169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.857683 (E_RNA) where: Base-Base interactions energy: -1064.190 where: short stacking energy: -429.294 Base-Backbone interact. energy: -1.723 local terms energy: -484.945265 where: bonds (distance) C4'-P energy: -88.761 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -97.898 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -136.783 Dist. restrs. and SS energy: 13.761 (S_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: 70 Temperature: 1.000000 Total energy: -1511.116116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.116116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.433204 (E_RNA) where: Base-Base interactions energy: -1039.960 where: short stacking energy: -420.389 Base-Backbone interact. energy: -0.859 local terms energy: -476.615005 where: bonds (distance) C4'-P energy: -88.771 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -108.123 flat angles P-C4'-P energy: -57.353 tors. eta vs tors. theta energy: -130.728 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1388.407884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.407884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.592527 (E_RNA) where: Base-Base interactions energy: -971.080 where: short stacking energy: -396.609 Base-Backbone interact. energy: -3.388 local terms energy: -419.124185 where: bonds (distance) C4'-P energy: -77.210 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -85.316 flat angles P-C4'-P energy: -64.521 tors. eta vs tors. theta energy: -116.872 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1293.693645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.693645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.084218 (E_RNA) where: Base-Base interactions energy: -887.960 where: short stacking energy: -374.136 Base-Backbone interact. energy: -2.247 local terms energy: -412.876392 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -85.880 flat angles C4'-P-C4' energy: -89.482 flat angles P-C4'-P energy: -63.336 tors. eta vs tors. theta energy: -109.052 Dist. restrs. and SS energy: 9.391 (S_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: 70 Temperature: 1.150000 Total energy: -1251.409770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.409770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.345374 (E_RNA) where: Base-Base interactions energy: -835.472 where: short stacking energy: -358.570 Base-Backbone interact. energy: -2.809 local terms energy: -417.064835 where: bonds (distance) C4'-P energy: -85.112 bonds (distance) P-C4' energy: -73.025 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -65.977 tors. eta vs tors. theta energy: -109.012 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1081.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.191403 (E_RNA) where: Base-Base interactions energy: -723.827 where: short stacking energy: -307.017 Base-Backbone interact. energy: -2.482 local terms energy: -361.882392 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -78.603 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -55.840 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -922.440937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.440937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.277239 (E_RNA) where: Base-Base interactions energy: -614.003 where: short stacking energy: -231.466 Base-Backbone interact. energy: -1.622 local terms energy: -310.652511 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -963.654091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.654091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.066282 (E_RNA) where: Base-Base interactions energy: -659.488 where: short stacking energy: -261.180 Base-Backbone interact. energy: 1.901 local terms energy: -313.479277 where: bonds (distance) C4'-P energy: -91.033 bonds (distance) P-C4' energy: -68.111 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -647.825206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.825206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650861 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -170.427 Base-Backbone interact. energy: 7.863 local terms energy: -281.730507 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -58.524 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 17.826 (S_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: 71 Temperature: 0.900000 Total energy: -1588.506098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.834455 (E_RNA) where: Base-Base interactions energy: -1104.327 where: short stacking energy: -468.315 Base-Backbone interact. energy: -2.413 local terms energy: -484.094759 where: bonds (distance) C4'-P energy: -87.580 bonds (distance) P-C4' energy: -89.609 flat angles C4'-P-C4' energy: -98.530 flat angles P-C4'-P energy: -62.043 tors. eta vs tors. theta energy: -146.333 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1539.322807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.322807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.943173 (E_RNA) where: Base-Base interactions energy: -1065.651 where: short stacking energy: -444.101 Base-Backbone interact. energy: -2.330 local terms energy: -482.961991 where: bonds (distance) C4'-P energy: -85.322 bonds (distance) P-C4' energy: -89.419 flat angles C4'-P-C4' energy: -98.989 flat angles P-C4'-P energy: -68.954 tors. eta vs tors. theta energy: -140.279 Dist. restrs. and SS energy: 11.620 (S_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: 71 Temperature: 1.000000 Total energy: -1473.526704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.526704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.044828 (E_RNA) where: Base-Base interactions energy: -1037.659 where: short stacking energy: -424.822 Base-Backbone interact. energy: 2.895 local terms energy: -442.281439 where: bonds (distance) C4'-P energy: -76.215 bonds (distance) P-C4' energy: -76.503 flat angles C4'-P-C4' energy: -97.262 flat angles P-C4'-P energy: -66.363 tors. eta vs tors. theta energy: -125.939 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1378.849222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.849222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.273216 (E_RNA) where: Base-Base interactions energy: -954.492 where: short stacking energy: -396.975 Base-Backbone interact. energy: -1.079 local terms energy: -430.702143 where: bonds (distance) C4'-P energy: -91.367 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -90.943 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -111.823 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1292.396425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.396425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.392021 (E_RNA) where: Base-Base interactions energy: -892.984 where: short stacking energy: -373.699 Base-Backbone interact. energy: 2.068 local terms energy: -413.475606 where: bonds (distance) C4'-P energy: -67.679 bonds (distance) P-C4' energy: -90.133 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1224.870021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.870021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.778719 (E_RNA) where: Base-Base interactions energy: -817.389 where: short stacking energy: -372.240 Base-Backbone interact. energy: -3.188 local terms energy: -408.202287 where: bonds (distance) C4'-P energy: -83.859 bonds (distance) P-C4' energy: -87.317 flat angles C4'-P-C4' energy: -89.919 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -99.109 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1085.374691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.374691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.061643 (E_RNA) where: Base-Base interactions energy: -751.277 where: short stacking energy: -300.105 Base-Backbone interact. energy: 0.360 local terms energy: -347.145141 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 12.687 (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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -971.018687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.018687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.986057 (E_RNA) where: Base-Base interactions energy: -623.058 where: short stacking energy: -278.547 Base-Backbone interact. energy: -0.010 local terms energy: -357.917904 where: bonds (distance) C4'-P energy: -79.702 bonds (distance) P-C4' energy: -80.190 flat angles C4'-P-C4' energy: -80.897 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 9.967 (S_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: 71 Temperature: 1.300000 Total energy: -881.102424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.102424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.756208 (E_RNA) where: Base-Base interactions energy: -587.292 where: short stacking energy: -246.787 Base-Backbone interact. energy: -1.780 local terms energy: -298.683735 where: bonds (distance) C4'-P energy: -71.832 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -71.770 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 6.654 (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: 71 Temperature: 1.350000 Total energy: -638.330171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.330171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.629269 (E_RNA) where: Base-Base interactions energy: -383.634 where: short stacking energy: -184.140 Base-Backbone interact. energy: 1.119 local terms energy: -278.114674 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -79.962 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 22.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1603.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.195821 (E_RNA) where: Base-Base interactions energy: -1124.924 where: short stacking energy: -471.031 Base-Backbone interact. energy: -2.750 local terms energy: -478.522234 where: bonds (distance) C4'-P energy: -91.289 bonds (distance) P-C4' energy: -86.566 flat angles C4'-P-C4' energy: -91.429 flat angles P-C4'-P energy: -62.842 tors. eta vs tors. theta energy: -146.396 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1525.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.743624 (E_RNA) where: Base-Base interactions energy: -1061.701 where: short stacking energy: -423.502 Base-Backbone interact. energy: 0.477 local terms energy: -475.519610 where: bonds (distance) C4'-P energy: -83.037 bonds (distance) P-C4' energy: -96.297 flat angles C4'-P-C4' energy: -99.047 flat angles P-C4'-P energy: -67.246 tors. eta vs tors. theta energy: -129.894 Dist. restrs. and SS energy: 11.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1503.038177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.038177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.173793 (E_RNA) where: Base-Base interactions energy: -1057.612 where: short stacking energy: -440.778 Base-Backbone interact. energy: -0.589 local terms energy: -447.972774 where: bonds (distance) C4'-P energy: -83.130 bonds (distance) P-C4' energy: -86.071 flat angles C4'-P-C4' energy: -95.158 flat angles P-C4'-P energy: -67.394 tors. eta vs tors. theta energy: -116.219 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1395.552120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.552120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.231752 (E_RNA) where: Base-Base interactions energy: -949.607 where: short stacking energy: -389.815 Base-Backbone interact. energy: -0.956 local terms energy: -448.669098 where: bonds (distance) C4'-P energy: -81.788 bonds (distance) P-C4' energy: -87.346 flat angles C4'-P-C4' energy: -99.558 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -113.772 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1274.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.510098 (E_RNA) where: Base-Base interactions energy: -878.340 where: short stacking energy: -360.931 Base-Backbone interact. energy: -3.168 local terms energy: -400.002045 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -78.366 flat angles C4'-P-C4' energy: -93.949 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -102.643 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1237.369338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.369338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.873189 (E_RNA) where: Base-Base interactions energy: -841.696 where: short stacking energy: -375.919 Base-Backbone interact. energy: 1.082 local terms energy: -399.259741 where: bonds (distance) C4'-P energy: -77.156 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -92.161 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -104.518 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1113.842594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.842594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.238760 (E_RNA) where: Base-Base interactions energy: -763.432 where: short stacking energy: -322.588 Base-Backbone interact. energy: 0.095 local terms energy: -366.901596 where: bonds (distance) C4'-P energy: -69.361 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: 16.396 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1011.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.023260 (E_RNA) where: Base-Base interactions energy: -668.783 where: short stacking energy: -270.900 Base-Backbone interact. energy: -3.217 local terms energy: -346.023127 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -53.355 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -888.359916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.359916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.700428 (E_RNA) where: Base-Base interactions energy: -569.767 where: short stacking energy: -244.301 Base-Backbone interact. energy: 0.234 local terms energy: -325.166927 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -664.837856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601319 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -187.244 Base-Backbone interact. energy: -0.360 local terms energy: -269.794073 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -74.701 flat angles C4'-P-C4' energy: -75.858 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 13.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1583.181961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.181961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.757394 (E_RNA) where: Base-Base interactions energy: -1104.018 where: short stacking energy: -459.642 Base-Backbone interact. energy: -0.593 local terms energy: -481.146903 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -81.544 flat angles C4'-P-C4' energy: -106.166 flat angles P-C4'-P energy: -71.462 tors. eta vs tors. theta energy: -143.409 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1563.213892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.213892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.587186 (E_RNA) where: Base-Base interactions energy: -1085.132 where: short stacking energy: -441.096 Base-Backbone interact. energy: -0.615 local terms energy: -491.840549 where: bonds (distance) C4'-P energy: -87.959 bonds (distance) P-C4' energy: -98.473 flat angles C4'-P-C4' energy: -102.261 flat angles P-C4'-P energy: -70.853 tors. eta vs tors. theta energy: -132.294 Dist. restrs. and SS energy: 14.373 (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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1521.065732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.629357 (E_RNA) where: Base-Base interactions energy: -1048.926 where: short stacking energy: -424.808 Base-Backbone interact. energy: -3.910 local terms energy: -472.793232 where: bonds (distance) C4'-P energy: -91.836 bonds (distance) P-C4' energy: -76.692 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -135.561 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1405.259500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.259500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.175117 (E_RNA) where: Base-Base interactions energy: -964.731 where: short stacking energy: -402.494 Base-Backbone interact. energy: -3.289 local terms energy: -439.154430 where: bonds (distance) C4'-P energy: -79.575 bonds (distance) P-C4' energy: -75.769 flat angles C4'-P-C4' energy: -92.769 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -122.668 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1270.864128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.864128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.908036 (E_RNA) where: Base-Base interactions energy: -879.431 where: short stacking energy: -372.555 Base-Backbone interact. energy: -2.564 local terms energy: -397.912413 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -68.324 flat angles C4'-P-C4' energy: -91.814 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -97.155 Dist. restrs. and SS energy: 9.044 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1105.026513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.026513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.361113 (E_RNA) where: Base-Base interactions energy: -748.103 where: short stacking energy: -313.024 Base-Backbone interact. energy: 0.821 local terms energy: -371.079124 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -75.089 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -91.837 Dist. restrs. and SS energy: 13.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1134.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.701679 (E_RNA) where: Base-Base interactions energy: -750.738 where: short stacking energy: -312.865 Base-Backbone interact. energy: -0.533 local terms energy: -388.431093 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -79.332 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -977.999584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.999584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.669856 (E_RNA) where: Base-Base interactions energy: -648.657 where: short stacking energy: -291.129 Base-Backbone interact. energy: -3.906 local terms energy: -331.106751 where: bonds (distance) C4'-P energy: -72.705 bonds (distance) P-C4' energy: -74.363 flat angles C4'-P-C4' energy: -79.789 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 5.670 (S_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: 73 Temperature: 1.300000 Total energy: -813.872399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.872399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.796860 (E_RNA) where: Base-Base interactions energy: -515.641 where: short stacking energy: -210.814 Base-Backbone interact. energy: -0.100 local terms energy: -309.056146 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -59.547 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 10.924 (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: 73 Temperature: 1.350000 Total energy: -617.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.013350 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.219 local terms energy: -271.208281 where: bonds (distance) C4'-P energy: -74.417 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 25.222 (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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1579.052248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.052248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.954188 (E_RNA) where: Base-Base interactions energy: -1082.408 where: short stacking energy: -454.567 Base-Backbone interact. energy: -0.943 local terms energy: -500.603648 where: bonds (distance) C4'-P energy: -98.695 bonds (distance) P-C4' energy: -91.630 flat angles C4'-P-C4' energy: -97.248 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -136.107 Dist. restrs. and SS energy: 4.902 (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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1527.848379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.848379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.749063 (E_RNA) where: Base-Base interactions energy: -1053.503 where: short stacking energy: -428.143 Base-Backbone interact. energy: -1.601 local terms energy: -487.645371 where: bonds (distance) C4'-P energy: -82.310 bonds (distance) P-C4' energy: -100.449 flat angles C4'-P-C4' energy: -104.385 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -131.533 Dist. restrs. and SS energy: 14.901 (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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1508.593390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.593390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.087416 (E_RNA) where: Base-Base interactions energy: -1043.451 where: short stacking energy: -453.839 Base-Backbone interact. energy: -2.099 local terms energy: -467.538147 where: bonds (distance) C4'-P energy: -85.521 bonds (distance) P-C4' energy: -80.874 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -65.105 tors. eta vs tors. theta energy: -141.322 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1411.926950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.926950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.281901 (E_RNA) where: Base-Base interactions energy: -964.395 where: short stacking energy: -388.799 Base-Backbone interact. energy: 1.910 local terms energy: -458.797240 where: bonds (distance) C4'-P energy: -97.210 bonds (distance) P-C4' energy: -84.495 flat angles C4'-P-C4' energy: -97.499 flat angles P-C4'-P energy: -65.281 tors. eta vs tors. theta energy: -114.312 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1235.667593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.667593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.845059 (E_RNA) where: Base-Base interactions energy: -818.442 where: short stacking energy: -357.039 Base-Backbone interact. energy: 2.222 local terms energy: -423.624447 where: bonds (distance) C4'-P energy: -87.182 bonds (distance) P-C4' energy: -88.879 flat angles C4'-P-C4' energy: -99.674 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -100.755 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1154.982816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.982816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.271928 (E_RNA) where: Base-Base interactions energy: -792.311 where: short stacking energy: -319.612 Base-Backbone interact. energy: 4.225 local terms energy: -376.185944 where: bonds (distance) C4'-P energy: -76.903 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -88.633 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1123.166776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.166776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.891107 (E_RNA) where: Base-Base interactions energy: -751.565 where: short stacking energy: -327.553 Base-Backbone interact. energy: 2.950 local terms energy: -382.276256 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -79.253 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -97.536 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -985.512025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.512025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.350787 (E_RNA) where: Base-Base interactions energy: -660.449 where: short stacking energy: -277.211 Base-Backbone interact. energy: -0.929 local terms energy: -329.973712 where: bonds (distance) C4'-P energy: -73.723 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -81.717 flat angles P-C4'-P energy: -54.601 tors. eta vs tors. theta energy: -55.653 Dist. restrs. and SS energy: 5.839 (S_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: 74 Temperature: 1.300000 Total energy: -800.727033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.727033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.334721 (E_RNA) where: Base-Base interactions energy: -530.028 where: short stacking energy: -204.627 Base-Backbone interact. energy: 0.183 local terms energy: -281.489731 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -72.135 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 10.608 (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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -614.166035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.251369 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -177.160 Base-Backbone interact. energy: 1.313 local terms energy: -262.057741 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 24.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1601.009005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.009005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.814844 (E_RNA) where: Base-Base interactions energy: -1097.527 where: short stacking energy: -479.329 Base-Backbone interact. energy: -2.889 local terms energy: -503.398735 where: bonds (distance) C4'-P energy: -88.321 bonds (distance) P-C4' energy: -95.435 flat angles C4'-P-C4' energy: -109.922 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -148.236 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1534.686940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.686940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.089433 (E_RNA) where: Base-Base interactions energy: -1069.471 where: short stacking energy: -447.286 Base-Backbone interact. energy: -2.407 local terms energy: -472.211936 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -85.133 flat angles C4'-P-C4' energy: -97.800 flat angles P-C4'-P energy: -62.762 tors. eta vs tors. theta energy: -140.369 Dist. restrs. and SS energy: 9.402 (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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1468.390484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.390484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.860932 (E_RNA) where: Base-Base interactions energy: -989.972 where: short stacking energy: -403.623 Base-Backbone interact. energy: -4.053 local terms energy: -477.836747 where: bonds (distance) C4'-P energy: -88.631 bonds (distance) P-C4' energy: -91.959 flat angles C4'-P-C4' energy: -97.122 flat angles P-C4'-P energy: -69.986 tors. eta vs tors. theta energy: -130.138 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1415.792098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.792098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.414980 (E_RNA) where: Base-Base interactions energy: -964.402 where: short stacking energy: -384.500 Base-Backbone interact. energy: 5.293 local terms energy: -464.306234 where: bonds (distance) C4'-P energy: -96.418 bonds (distance) P-C4' energy: -94.044 flat angles C4'-P-C4' energy: -86.063 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -128.044 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1243.159588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.159588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.458736 (E_RNA) where: Base-Base interactions energy: -840.657 where: short stacking energy: -374.456 Base-Backbone interact. energy: -1.063 local terms energy: -410.738700 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -86.231 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1138.079489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.079489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.981491 (E_RNA) where: Base-Base interactions energy: -786.766 where: short stacking energy: -337.757 Base-Backbone interact. energy: 1.788 local terms energy: -361.003183 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -80.753 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -53.562 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1123.879542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.154574 (E_RNA) where: Base-Base interactions energy: -745.770 where: short stacking energy: -317.190 Base-Backbone interact. energy: -2.076 local terms energy: -380.309038 where: bonds (distance) C4'-P energy: -85.732 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -952.176508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.176508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.500926 (E_RNA) where: Base-Base interactions energy: -618.780 where: short stacking energy: -268.398 Base-Backbone interact. energy: 3.568 local terms energy: -343.288371 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -62.773 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -810.321250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.321250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.234625 (E_RNA) where: Base-Base interactions energy: -523.205 where: short stacking energy: -207.448 Base-Backbone interact. energy: -2.649 local terms energy: -290.381143 where: bonds (distance) C4'-P energy: -92.440 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -650.685128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.685128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.388327 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.587 local terms energy: -261.316736 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -72.543 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 13.703 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1606.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.624602 (E_RNA) where: Base-Base interactions energy: -1129.107 where: short stacking energy: -500.104 Base-Backbone interact. energy: -1.413 local terms energy: -480.104410 where: bonds (distance) C4'-P energy: -75.445 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -109.002 flat angles P-C4'-P energy: -65.017 tors. eta vs tors. theta energy: -147.403 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1551.972814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.972814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.513669 (E_RNA) where: Base-Base interactions energy: -1062.265 where: short stacking energy: -448.222 Base-Backbone interact. energy: -1.791 local terms energy: -498.457665 where: bonds (distance) C4'-P energy: -85.146 bonds (distance) P-C4' energy: -86.401 flat angles C4'-P-C4' energy: -110.248 flat angles P-C4'-P energy: -71.395 tors. eta vs tors. theta energy: -145.268 Dist. restrs. and SS energy: 10.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1459.155231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.155231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.982768 (E_RNA) where: Base-Base interactions energy: -1003.660 where: short stacking energy: -416.188 Base-Backbone interact. energy: 0.729 local terms energy: -463.051303 where: bonds (distance) C4'-P energy: -90.544 bonds (distance) P-C4' energy: -87.681 flat angles C4'-P-C4' energy: -96.024 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -122.254 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1460.920033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.920033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.783163 (E_RNA) where: Base-Base interactions energy: -993.324 where: short stacking energy: -407.918 Base-Backbone interact. energy: -2.159 local terms energy: -471.300269 where: bonds (distance) C4'-P energy: -86.124 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -76.690 tors. eta vs tors. theta energy: -125.539 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1232.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.506673 (E_RNA) where: Base-Base interactions energy: -819.830 where: short stacking energy: -352.942 Base-Backbone interact. energy: 1.142 local terms energy: -421.819455 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -89.715 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -104.179 Dist. restrs. and SS energy: 7.555 (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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1186.774815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.447180 (E_RNA) where: Base-Base interactions energy: -797.188 where: short stacking energy: -328.587 Base-Backbone interact. energy: -0.888 local terms energy: -393.370948 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -81.432 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -98.872 Dist. restrs. and SS energy: 4.672 (S_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: 76 Temperature: 1.200000 Total energy: -1114.595823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.595823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.387093 (E_RNA) where: Base-Base interactions energy: -741.991 where: short stacking energy: -315.980 Base-Backbone interact. energy: -0.196 local terms energy: -377.200579 where: bonds (distance) C4'-P energy: -79.105 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -77.475 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -948.235324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.235324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.728802 (E_RNA) where: Base-Base interactions energy: -627.898 where: short stacking energy: -289.051 Base-Backbone interact. energy: -1.156 local terms energy: -323.675249 where: bonds (distance) C4'-P energy: -74.966 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -71.044 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: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -931.468746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.468746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.134565 (E_RNA) where: Base-Base interactions energy: -631.543 where: short stacking energy: -268.217 Base-Backbone interact. energy: -2.745 local terms energy: -308.846085 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -74.286 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 11.666 (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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -669.137970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.137970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.944370 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -184.522 Base-Backbone interact. energy: 1.507 local terms energy: -271.563664 where: bonds (distance) C4'-P energy: -73.397 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1605.034905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.034905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.661490 (E_RNA) where: Base-Base interactions energy: -1103.521 where: short stacking energy: -484.124 Base-Backbone interact. energy: -1.105 local terms energy: -506.035846 where: bonds (distance) C4'-P energy: -94.289 bonds (distance) P-C4' energy: -93.826 flat angles C4'-P-C4' energy: -112.514 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -147.429 Dist. restrs. and SS energy: 5.627 (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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1533.106863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.106863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.499708 (E_RNA) where: Base-Base interactions energy: -1056.232 where: short stacking energy: -408.639 Base-Backbone interact. energy: -0.132 local terms energy: -487.135676 where: bonds (distance) C4'-P energy: -99.966 bonds (distance) P-C4' energy: -93.051 flat angles C4'-P-C4' energy: -92.860 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -128.367 Dist. restrs. and SS energy: 10.393 (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: 77 Temperature: 1.000000 Total energy: -1464.439086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.439086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.224235 (E_RNA) where: Base-Base interactions energy: -1020.463 where: short stacking energy: -408.743 Base-Backbone interact. energy: 6.190 local terms energy: -456.951354 where: bonds (distance) C4'-P energy: -86.641 bonds (distance) P-C4' energy: -77.025 flat angles C4'-P-C4' energy: -105.116 flat angles P-C4'-P energy: -70.162 tors. eta vs tors. theta energy: -118.008 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: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1460.534713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.534713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.773634 (E_RNA) where: Base-Base interactions energy: -997.069 where: short stacking energy: -436.506 Base-Backbone interact. energy: -1.618 local terms energy: -468.087039 where: bonds (distance) C4'-P energy: -87.447 bonds (distance) P-C4' energy: -87.322 flat angles C4'-P-C4' energy: -99.936 flat angles P-C4'-P energy: -58.734 tors. eta vs tors. theta energy: -134.648 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1185.352903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.352903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.785281 (E_RNA) where: Base-Base interactions energy: -810.626 where: short stacking energy: -336.652 Base-Backbone interact. energy: -2.302 local terms energy: -383.856661 where: bonds (distance) C4'-P energy: -85.167 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -86.702 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 11.432 (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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1143.958007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.958007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.821792 (E_RNA) where: Base-Base interactions energy: -766.949 where: short stacking energy: -321.676 Base-Backbone interact. energy: -1.299 local terms energy: -382.573925 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -88.172 flat angles C4'-P-C4' energy: -86.985 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 6.864 (S_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: 77 Temperature: 1.200000 Total energy: -1142.518411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.518411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.598396 (E_RNA) where: Base-Base interactions energy: -772.795 where: short stacking energy: -327.958 Base-Backbone interact. energy: -3.054 local terms energy: -371.748849 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -80.194 flat angles C4'-P-C4' energy: -83.803 flat angles P-C4'-P energy: -50.759 tors. eta vs tors. theta energy: -83.370 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -996.554823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.554823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.217916 (E_RNA) where: Base-Base interactions energy: -652.209 where: short stacking energy: -277.481 Base-Backbone interact. energy: -1.943 local terms energy: -355.065240 where: bonds (distance) C4'-P energy: -86.452 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -919.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.487851 (E_RNA) where: Base-Base interactions energy: -601.082 where: short stacking energy: -245.494 Base-Backbone interact. energy: 0.727 local terms energy: -327.132174 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -84.365 flat angles C4'-P-C4' energy: -91.948 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -685.607139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.607139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.298475 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.358 local terms energy: -287.117602 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -84.032 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1591.997159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.997159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.797537 (E_RNA) where: Base-Base interactions energy: -1105.197 where: short stacking energy: -461.777 Base-Backbone interact. energy: 2.133 local terms energy: -490.733569 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -89.440 flat angles C4'-P-C4' energy: -113.182 flat angles P-C4'-P energy: -74.793 tors. eta vs tors. theta energy: -142.314 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1527.468086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.468086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.563518 (E_RNA) where: Base-Base interactions energy: -1065.976 where: short stacking energy: -441.166 Base-Backbone interact. energy: 1.621 local terms energy: -477.208539 where: bonds (distance) C4'-P energy: -75.608 bonds (distance) P-C4' energy: -90.541 flat angles C4'-P-C4' energy: -102.985 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -137.465 Dist. restrs. and SS energy: 14.095 (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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1490.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.137109 (E_RNA) where: Base-Base interactions energy: -1031.858 where: short stacking energy: -427.415 Base-Backbone interact. energy: 0.453 local terms energy: -465.732274 where: bonds (distance) C4'-P energy: -84.871 bonds (distance) P-C4' energy: -93.900 flat angles C4'-P-C4' energy: -104.006 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -128.129 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1473.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.638889 (E_RNA) where: Base-Base interactions energy: -1014.840 where: short stacking energy: -428.184 Base-Backbone interact. energy: -0.385 local terms energy: -461.413108 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -89.415 flat angles C4'-P-C4' energy: -98.095 flat angles P-C4'-P energy: -65.982 tors. eta vs tors. theta energy: -136.050 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1252.524565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.524565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.907434 (E_RNA) where: Base-Base interactions energy: -837.381 where: short stacking energy: -344.275 Base-Backbone interact. energy: -1.593 local terms energy: -418.933943 where: bonds (distance) C4'-P energy: -92.787 bonds (distance) P-C4' energy: -84.689 flat angles C4'-P-C4' energy: -97.664 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1191.766815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.766815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.469376 (E_RNA) where: Base-Base interactions energy: -804.602 where: short stacking energy: -319.210 Base-Backbone interact. energy: -1.888 local terms energy: -389.979158 where: bonds (distance) C4'-P energy: -80.886 bonds (distance) P-C4' energy: -77.683 flat angles C4'-P-C4' energy: -81.261 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: 4.703 (S_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: 78 Temperature: 1.200000 Total energy: -1134.763309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.763309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.999987 (E_RNA) where: Base-Base interactions energy: -745.904 where: short stacking energy: -316.295 Base-Backbone interact. energy: 0.394 local terms energy: -392.489627 where: bonds (distance) C4'-P energy: -88.976 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1012.644709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.644709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.644401 (E_RNA) where: Base-Base interactions energy: -674.563 where: short stacking energy: -283.954 Base-Backbone interact. energy: 0.585 local terms energy: -349.666018 where: bonds (distance) C4'-P energy: -84.535 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -72.537 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -922.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.552685 (E_RNA) where: Base-Base interactions energy: -598.995 where: short stacking energy: -256.941 Base-Backbone interact. energy: -0.244 local terms energy: -330.313546 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 6.971 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -731.125433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.125433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.422907 (E_RNA) where: Base-Base interactions energy: -454.125 where: short stacking energy: -193.203 Base-Backbone interact. energy: -2.947 local terms energy: -281.350757 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 7.297 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1595.227334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.227334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.415067 (E_RNA) where: Base-Base interactions energy: -1099.401 where: short stacking energy: -469.306 Base-Backbone interact. energy: -1.162 local terms energy: -499.852255 where: bonds (distance) C4'-P energy: -86.571 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -106.400 flat angles P-C4'-P energy: -73.490 tors. eta vs tors. theta energy: -143.248 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1513.940078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.940078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.797237 (E_RNA) where: Base-Base interactions energy: -1062.394 where: short stacking energy: -437.172 Base-Backbone interact. energy: -3.255 local terms energy: -465.147789 where: bonds (distance) C4'-P energy: -80.469 bonds (distance) P-C4' energy: -77.050 flat angles C4'-P-C4' energy: -101.686 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: 16.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1488.807516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.807516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.634170 (E_RNA) where: Base-Base interactions energy: -1032.825 where: short stacking energy: -411.989 Base-Backbone interact. energy: 4.427 local terms energy: -469.235404 where: bonds (distance) C4'-P energy: -91.506 bonds (distance) P-C4' energy: -89.250 flat angles C4'-P-C4' energy: -102.123 flat angles P-C4'-P energy: -67.760 tors. eta vs tors. theta energy: -118.597 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1408.857815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.857815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.701826 (E_RNA) where: Base-Base interactions energy: -971.144 where: short stacking energy: -411.360 Base-Backbone interact. energy: -2.394 local terms energy: -438.163481 where: bonds (distance) C4'-P energy: -85.426 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -88.893 flat angles P-C4'-P energy: -66.356 tors. eta vs tors. theta energy: -123.115 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1241.549872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.549872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.503929 (E_RNA) where: Base-Base interactions energy: -831.887 where: short stacking energy: -349.048 Base-Backbone interact. energy: -0.036 local terms energy: -416.581372 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -99.068 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -98.353 Dist. restrs. and SS energy: 6.954 (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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1244.870187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.870187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.330507 (E_RNA) where: Base-Base interactions energy: -856.252 where: short stacking energy: -365.266 Base-Backbone interact. energy: -2.942 local terms energy: -396.136071 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -76.306 flat angles C4'-P-C4' energy: -91.074 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -106.111 Dist. restrs. and SS energy: 10.460 (S_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: 79 Temperature: 1.200000 Total energy: -1128.799622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.799622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.034658 (E_RNA) where: Base-Base interactions energy: -761.780 where: short stacking energy: -316.411 Base-Backbone interact. energy: -3.648 local terms energy: -365.607060 where: bonds (distance) C4'-P energy: -77.118 bonds (distance) P-C4' energy: -78.444 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -73.710 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: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1015.396163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.232595 (E_RNA) where: Base-Base interactions energy: -703.650 where: short stacking energy: -288.062 Base-Backbone interact. energy: 2.225 local terms energy: -327.807225 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -78.264 flat angles C4'-P-C4' energy: -78.250 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -895.374605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.374605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.396605 (E_RNA) where: Base-Base interactions energy: -573.752 where: short stacking energy: -245.243 Base-Backbone interact. energy: -0.724 local terms energy: -334.920445 where: bonds (distance) C4'-P energy: -78.185 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -84.672 flat angles P-C4'-P energy: -56.805 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 14.022 (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: 79 Temperature: 1.350000 Total energy: -751.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.326246 (E_RNA) where: Base-Base interactions energy: -469.471 where: short stacking energy: -206.253 Base-Backbone interact. energy: -1.317 local terms energy: -294.538302 where: bonds (distance) C4'-P energy: -71.277 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -70.248 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 14.057 (S_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: 80 Temperature: 0.900000 Total energy: -1609.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.222628 (E_RNA) where: Base-Base interactions energy: -1101.755 where: short stacking energy: -478.664 Base-Backbone interact. energy: -2.699 local terms energy: -506.767716 where: bonds (distance) C4'-P energy: -85.755 bonds (distance) P-C4' energy: -97.762 flat angles C4'-P-C4' energy: -107.351 flat angles P-C4'-P energy: -64.021 tors. eta vs tors. theta energy: -151.878 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1549.264054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.264054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.860650 (E_RNA) where: Base-Base interactions energy: -1069.959 where: short stacking energy: -435.344 Base-Backbone interact. energy: -1.757 local terms energy: -492.143953 where: bonds (distance) C4'-P energy: -99.027 bonds (distance) P-C4' energy: -94.190 flat angles C4'-P-C4' energy: -103.604 flat angles P-C4'-P energy: -64.193 tors. eta vs tors. theta energy: -131.130 Dist. restrs. and SS energy: 14.597 (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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1448.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.679648 (E_RNA) where: Base-Base interactions energy: -1001.141 where: short stacking energy: -414.471 Base-Backbone interact. energy: -1.493 local terms energy: -454.045602 where: bonds (distance) C4'-P energy: -82.314 bonds (distance) P-C4' energy: -93.500 flat angles C4'-P-C4' energy: -106.085 flat angles P-C4'-P energy: -54.605 tors. eta vs tors. theta energy: -117.542 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1417.695175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.695175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.543998 (E_RNA) where: Base-Base interactions energy: -972.198 where: short stacking energy: -420.626 Base-Backbone interact. energy: -1.985 local terms energy: -450.360625 where: bonds (distance) C4'-P energy: -85.345 bonds (distance) P-C4' energy: -80.661 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -66.062 tors. eta vs tors. theta energy: -119.497 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1335.905858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.905858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.150209 (E_RNA) where: Base-Base interactions energy: -907.737 where: short stacking energy: -402.402 Base-Backbone interact. energy: -1.446 local terms energy: -434.967381 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -81.863 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -120.191 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1129.755851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.220619 (E_RNA) where: Base-Base interactions energy: -759.664 where: short stacking energy: -328.628 Base-Backbone interact. energy: -0.403 local terms energy: -380.152883 where: bonds (distance) C4'-P energy: -74.233 bonds (distance) P-C4' energy: -80.402 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -93.728 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1120.030351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.030351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.480000 (E_RNA) where: Base-Base interactions energy: -748.286 where: short stacking energy: -311.791 Base-Backbone interact. energy: 2.360 local terms energy: -376.554686 where: bonds (distance) C4'-P energy: -82.871 bonds (distance) P-C4' energy: -74.504 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -82.982 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1004.626960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.626960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.175972 (E_RNA) where: Base-Base interactions energy: -688.575 where: short stacking energy: -291.051 Base-Backbone interact. energy: 1.248 local terms energy: -331.848628 where: bonds (distance) C4'-P energy: -78.861 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 14.549 (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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -923.669955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.669955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.384072 (E_RNA) where: Base-Base interactions energy: -631.308 where: short stacking energy: -266.742 Base-Backbone interact. energy: -2.328 local terms energy: -294.748344 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -762.368922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.368922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.342621 (E_RNA) where: Base-Base interactions energy: -479.440 where: short stacking energy: -199.718 Base-Backbone interact. energy: 0.811 local terms energy: -286.714191 where: bonds (distance) C4'-P energy: -82.005 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -34.095 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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1580.421655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.421655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.818635 (E_RNA) where: Base-Base interactions energy: -1088.110 where: short stacking energy: -456.129 Base-Backbone interact. energy: -1.177 local terms energy: -494.532269 where: bonds (distance) C4'-P energy: -86.455 bonds (distance) P-C4' energy: -91.570 flat angles C4'-P-C4' energy: -104.491 flat angles P-C4'-P energy: -72.370 tors. eta vs tors. theta energy: -139.646 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1567.695938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.695938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.416341 (E_RNA) where: Base-Base interactions energy: -1093.731 where: short stacking energy: -455.017 Base-Backbone interact. energy: 0.848 local terms energy: -486.533359 where: bonds (distance) C4'-P energy: -85.103 bonds (distance) P-C4' energy: -87.006 flat angles C4'-P-C4' energy: -108.510 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -136.886 Dist. restrs. and SS energy: 11.720 (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: 81 Temperature: 1.000000 Total energy: -1476.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.687620 (E_RNA) where: Base-Base interactions energy: -1028.065 where: short stacking energy: -418.389 Base-Backbone interact. energy: 0.382 local terms energy: -456.004814 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -97.365 flat angles P-C4'-P energy: -65.540 tors. eta vs tors. theta energy: -126.350 Dist. restrs. and SS energy: 7.681 (S_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: 81 Temperature: 1.050000 Total energy: -1413.179103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.179103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.357060 (E_RNA) where: Base-Base interactions energy: -978.868 where: short stacking energy: -408.751 Base-Backbone interact. energy: -2.874 local terms energy: -437.615308 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -90.788 flat angles P-C4'-P energy: -61.257 tors. eta vs tors. theta energy: -121.371 Dist. restrs. and SS energy: 6.178 (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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1356.748629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.748629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.533527 (E_RNA) where: Base-Base interactions energy: -939.688 where: short stacking energy: -383.763 Base-Backbone interact. energy: -0.318 local terms energy: -426.527758 where: bonds (distance) C4'-P energy: -78.948 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -93.073 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1133.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.364091 (E_RNA) where: Base-Base interactions energy: -773.633 where: short stacking energy: -320.701 Base-Backbone interact. energy: -1.002 local terms energy: -372.729525 where: bonds (distance) C4'-P energy: -76.034 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -91.487 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: 13.857 (S_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: 81 Temperature: 1.200000 Total energy: -1156.802627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.802627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.931740 (E_RNA) where: Base-Base interactions energy: -798.836 where: short stacking energy: -349.349 Base-Backbone interact. energy: 0.374 local terms energy: -362.469691 where: bonds (distance) C4'-P energy: -62.779 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -83.410 flat angles P-C4'-P energy: -63.121 tors. eta vs tors. theta energy: -92.195 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -995.843305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.586137 (E_RNA) where: Base-Base interactions energy: -645.997 where: short stacking energy: -260.837 Base-Backbone interact. energy: -2.518 local terms energy: -354.071742 where: bonds (distance) C4'-P energy: -77.960 bonds (distance) P-C4' energy: -76.924 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 6.743 (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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -904.407019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.407019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.333084 (E_RNA) where: Base-Base interactions energy: -600.456 where: short stacking energy: -238.121 Base-Backbone interact. energy: -1.226 local terms energy: -309.651110 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -74.931 flat angles P-C4'-P energy: -52.453 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -694.087819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.087819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.180646 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -160.070 Base-Backbone interact. energy: 1.597 local terms energy: -282.539072 where: bonds (distance) C4'-P energy: -76.384 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1595.347616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.347616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.955860 (E_RNA) where: Base-Base interactions energy: -1094.461 where: short stacking energy: -467.600 Base-Backbone interact. energy: -4.443 local terms energy: -507.051721 where: bonds (distance) C4'-P energy: -96.229 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -104.027 flat angles P-C4'-P energy: -79.046 tors. eta vs tors. theta energy: -145.841 Dist. restrs. and SS energy: 10.608 (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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1549.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.613058 (E_RNA) where: Base-Base interactions energy: -1080.066 where: short stacking energy: -458.148 Base-Backbone interact. energy: -1.497 local terms energy: -472.049438 where: bonds (distance) C4'-P energy: -80.720 bonds (distance) P-C4' energy: -80.668 flat angles C4'-P-C4' energy: -103.278 flat angles P-C4'-P energy: -63.653 tors. eta vs tors. theta energy: -143.731 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1481.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.816739 (E_RNA) where: Base-Base interactions energy: -1013.647 where: short stacking energy: -425.158 Base-Backbone interact. energy: 2.930 local terms energy: -475.100031 where: bonds (distance) C4'-P energy: -95.061 bonds (distance) P-C4' energy: -83.878 flat angles C4'-P-C4' energy: -107.222 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1439.976733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.292234 (E_RNA) where: Base-Base interactions energy: -998.429 where: short stacking energy: -410.888 Base-Backbone interact. energy: -2.456 local terms energy: -448.406932 where: bonds (distance) C4'-P energy: -77.381 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -126.261 Dist. restrs. and SS energy: 9.316 (S_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: 82 Temperature: 1.100000 Total energy: -1335.933737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.933737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.750169 (E_RNA) where: Base-Base interactions energy: -939.168 where: short stacking energy: -386.532 Base-Backbone interact. energy: -0.575 local terms energy: -410.007788 where: bonds (distance) C4'-P energy: -77.132 bonds (distance) P-C4' energy: -80.592 flat angles C4'-P-C4' energy: -95.645 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -110.408 Dist. restrs. and SS energy: 13.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1147.172012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.172012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.438111 (E_RNA) where: Base-Base interactions energy: -787.818 where: short stacking energy: -324.336 Base-Backbone interact. energy: -0.094 local terms energy: -376.526755 where: bonds (distance) C4'-P energy: -79.918 bonds (distance) P-C4' energy: -79.926 flat angles C4'-P-C4' energy: -68.648 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: 17.266 (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: 82 Temperature: 1.200000 Total energy: -1150.605641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.605641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.671274 (E_RNA) where: Base-Base interactions energy: -781.887 where: short stacking energy: -325.325 Base-Backbone interact. energy: -2.775 local terms energy: -368.009120 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -73.842 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -89.609 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1018.256473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.256473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.751834 (E_RNA) where: Base-Base interactions energy: -688.138 where: short stacking energy: -298.679 Base-Backbone interact. energy: -0.172 local terms energy: -338.441364 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 8.495 (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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -890.185349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.185349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.671981 (E_RNA) where: Base-Base interactions energy: -593.973 where: short stacking energy: -238.623 Base-Backbone interact. energy: 1.925 local terms energy: -305.624784 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -75.427 flat angles P-C4'-P energy: -46.847 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. 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: -705.622251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.622251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.118963 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.532 local terms energy: -274.789332 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1567.981294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.981294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.435664 (E_RNA) where: Base-Base interactions energy: -1098.792 where: short stacking energy: -458.109 Base-Backbone interact. energy: 0.212 local terms energy: -478.855473 where: bonds (distance) C4'-P energy: -80.717 bonds (distance) P-C4' energy: -84.847 flat angles C4'-P-C4' energy: -101.747 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -144.592 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1561.416884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.416884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.119289 (E_RNA) where: Base-Base interactions energy: -1059.837 where: short stacking energy: -483.418 Base-Backbone interact. energy: -2.095 local terms energy: -502.187113 where: bonds (distance) C4'-P energy: -89.388 bonds (distance) P-C4' energy: -98.374 flat angles C4'-P-C4' energy: -102.353 flat angles P-C4'-P energy: -72.409 tors. eta vs tors. theta energy: -139.663 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1486.461632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.461632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.600381 (E_RNA) where: Base-Base interactions energy: -1027.140 where: short stacking energy: -439.315 Base-Backbone interact. energy: 3.839 local terms energy: -470.299026 where: bonds (distance) C4'-P energy: -87.194 bonds (distance) P-C4' energy: -96.889 flat angles C4'-P-C4' energy: -100.392 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -121.779 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1450.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.296010 (E_RNA) where: Base-Base interactions energy: -994.901 where: short stacking energy: -428.323 Base-Backbone interact. energy: -2.886 local terms energy: -459.509349 where: bonds (distance) C4'-P energy: -82.756 bonds (distance) P-C4' energy: -82.375 flat angles C4'-P-C4' energy: -100.654 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -135.129 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1259.661146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.661146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.108294 (E_RNA) where: Base-Base interactions energy: -856.756 where: short stacking energy: -354.371 Base-Backbone interact. energy: -2.367 local terms energy: -410.985714 where: bonds (distance) C4'-P energy: -74.001 bonds (distance) P-C4' energy: -90.886 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -61.847 tors. eta vs tors. theta energy: -105.064 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1192.087109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.087109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.157122 (E_RNA) where: Base-Base interactions energy: -806.737 where: short stacking energy: -352.710 Base-Backbone interact. energy: -2.223 local terms energy: -389.197136 where: bonds (distance) C4'-P energy: -76.955 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -84.801 flat angles P-C4'-P energy: -51.080 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1102.895873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.895873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.281808 (E_RNA) where: Base-Base interactions energy: -746.506 where: short stacking energy: -309.781 Base-Backbone interact. energy: 1.071 local terms energy: -364.846882 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -71.627 flat angles C4'-P-C4' energy: -76.381 flat angles P-C4'-P energy: -58.185 tors. eta vs tors. theta energy: -84.601 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1021.589024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.589024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.932968 (E_RNA) where: Base-Base interactions energy: -690.647 where: short stacking energy: -291.571 Base-Backbone interact. energy: -1.747 local terms energy: -336.539148 where: bonds (distance) C4'-P energy: -82.837 bonds (distance) P-C4' energy: -78.701 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -876.620329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.620329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.725250 (E_RNA) where: Base-Base interactions energy: -581.925 where: short stacking energy: -238.948 Base-Backbone interact. energy: -3.541 local terms energy: -302.259243 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -77.783 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. 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: -723.459058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.459058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.345821 (E_RNA) where: Base-Base interactions energy: -476.737 where: short stacking energy: -204.180 Base-Backbone interact. energy: 2.715 local terms energy: -256.323232 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -68.355 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1581.272188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.272188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.791251 (E_RNA) where: Base-Base interactions energy: -1100.638 where: short stacking energy: -454.720 Base-Backbone interact. energy: -1.468 local terms energy: -489.685120 where: bonds (distance) C4'-P energy: -85.935 bonds (distance) P-C4' energy: -91.018 flat angles C4'-P-C4' energy: -109.294 flat angles P-C4'-P energy: -64.293 tors. eta vs tors. theta energy: -139.146 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1555.075794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.075794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.090694 (E_RNA) where: Base-Base interactions energy: -1086.030 where: short stacking energy: -463.492 Base-Backbone interact. energy: 0.159 local terms energy: -472.219449 where: bonds (distance) C4'-P energy: -81.890 bonds (distance) P-C4' energy: -83.753 flat angles C4'-P-C4' energy: -100.901 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -142.349 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1436.144851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.144851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.182791 (E_RNA) where: Base-Base interactions energy: -979.473 where: short stacking energy: -417.841 Base-Backbone interact. energy: -1.406 local terms energy: -458.303274 where: bonds (distance) C4'-P energy: -94.414 bonds (distance) P-C4' energy: -90.174 flat angles C4'-P-C4' energy: -96.703 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -118.060 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1425.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.215840 (E_RNA) where: Base-Base interactions energy: -1006.320 where: short stacking energy: -397.501 Base-Backbone interact. energy: 1.608 local terms energy: -426.504261 where: bonds (distance) C4'-P energy: -86.392 bonds (distance) P-C4' energy: -69.663 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -115.207 Dist. restrs. and SS energy: 5.885 (S_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: 84 Temperature: 1.100000 Total energy: -1270.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.751216 (E_RNA) where: Base-Base interactions energy: -854.242 where: short stacking energy: -375.228 Base-Backbone interact. energy: -0.900 local terms energy: -421.608475 where: bonds (distance) C4'-P energy: -84.229 bonds (distance) P-C4' energy: -94.297 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -103.258 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1287.767956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.767956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.090495 (E_RNA) where: Base-Base interactions energy: -880.696 where: short stacking energy: -342.150 Base-Backbone interact. energy: -2.629 local terms energy: -410.766088 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -91.656 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -96.881 Dist. restrs. and SS energy: 6.323 (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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1097.065584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.065584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.175989 (E_RNA) where: Base-Base interactions energy: -725.647 where: short stacking energy: -318.140 Base-Backbone interact. energy: -0.267 local terms energy: -382.262690 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -97.564 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: 11.110 (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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1069.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.052239 (E_RNA) where: Base-Base interactions energy: -714.546 where: short stacking energy: -313.330 Base-Backbone interact. energy: -1.301 local terms energy: -358.205405 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -78.629 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -86.613 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -879.427341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.427341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.221349 (E_RNA) where: Base-Base interactions energy: -567.655 where: short stacking energy: -265.531 Base-Backbone interact. energy: -0.781 local terms energy: -313.785160 where: bonds (distance) C4'-P energy: -71.246 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -725.374593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.374593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.190569 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -206.376 Base-Backbone interact. energy: 0.812 local terms energy: -286.233598 where: bonds (distance) C4'-P energy: -68.645 bonds (distance) P-C4' energy: -82.746 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1588.780046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.780046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.361192 (E_RNA) where: Base-Base interactions energy: -1098.664 where: short stacking energy: -446.292 Base-Backbone interact. energy: 0.094 local terms energy: -502.790952 where: bonds (distance) C4'-P energy: -97.527 bonds (distance) P-C4' energy: -98.639 flat angles C4'-P-C4' energy: -97.013 flat angles P-C4'-P energy: -71.644 tors. eta vs tors. theta energy: -137.969 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1593.706136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.706136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.949729 (E_RNA) where: Base-Base interactions energy: -1116.526 where: short stacking energy: -477.105 Base-Backbone interact. energy: -2.889 local terms energy: -475.534486 where: bonds (distance) C4'-P energy: -86.719 bonds (distance) P-C4' energy: -88.330 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -142.852 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1475.283598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.283598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.208305 (E_RNA) where: Base-Base interactions energy: -1020.733 where: short stacking energy: -425.637 Base-Backbone interact. energy: 2.410 local terms energy: -463.886002 where: bonds (distance) C4'-P energy: -79.339 bonds (distance) P-C4' energy: -89.927 flat angles C4'-P-C4' energy: -93.547 flat angles P-C4'-P energy: -63.930 tors. eta vs tors. theta energy: -137.144 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1410.922408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.922408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.926068 (E_RNA) where: Base-Base interactions energy: -981.810 where: short stacking energy: -407.720 Base-Backbone interact. energy: -1.796 local terms energy: -436.319766 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -84.472 flat angles C4'-P-C4' energy: -94.548 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 9.004 (S_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: 85 Temperature: 1.100000 Total energy: -1297.007705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.007705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.405091 (E_RNA) where: Base-Base interactions energy: -870.205 where: short stacking energy: -366.010 Base-Backbone interact. energy: 5.009 local terms energy: -437.209122 where: bonds (distance) C4'-P energy: -76.779 bonds (distance) P-C4' energy: -82.880 flat angles C4'-P-C4' energy: -91.919 flat angles P-C4'-P energy: -73.169 tors. eta vs tors. theta energy: -112.462 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1315.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.990956 (E_RNA) where: Base-Base interactions energy: -928.501 where: short stacking energy: -378.807 Base-Backbone interact. energy: -2.790 local terms energy: -390.699390 where: bonds (distance) C4'-P energy: -79.337 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -91.399 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -108.180 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1085.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.470545 (E_RNA) where: Base-Base interactions energy: -709.622 where: short stacking energy: -298.858 Base-Backbone interact. energy: -1.843 local terms energy: -382.005749 where: bonds (distance) C4'-P energy: -75.619 bonds (distance) P-C4' energy: -78.857 flat angles C4'-P-C4' energy: -87.381 flat angles P-C4'-P energy: -56.278 tors. eta vs tors. theta energy: -83.870 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: 85 Temperature: 1.250000 Total energy: -998.132950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.132950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.667968 (E_RNA) where: Base-Base interactions energy: -669.911 where: short stacking energy: -261.362 Base-Backbone interact. energy: -4.306 local terms energy: -330.450628 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -87.214 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: 6.535 (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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -891.247555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.247555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.379358 (E_RNA) where: Base-Base interactions energy: -595.153 where: short stacking energy: -239.881 Base-Backbone interact. energy: 1.331 local terms energy: -301.558125 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -81.665 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -690.327343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.327343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.674399 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -189.152 Base-Backbone interact. energy: -1.303 local terms energy: -280.572534 where: bonds (distance) C4'-P energy: -74.245 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -74.938 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1590.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.994285 (E_RNA) where: Base-Base interactions energy: -1117.409 where: short stacking energy: -457.324 Base-Backbone interact. energy: -2.312 local terms energy: -482.273171 where: bonds (distance) C4'-P energy: -85.661 bonds (distance) P-C4' energy: -95.501 flat angles C4'-P-C4' energy: -101.068 flat angles P-C4'-P energy: -66.314 tors. eta vs tors. theta energy: -133.729 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1608.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.815495 (E_RNA) where: Base-Base interactions energy: -1100.540 where: short stacking energy: -481.611 Base-Backbone interact. energy: -2.512 local terms energy: -507.763859 where: bonds (distance) C4'-P energy: -90.813 bonds (distance) P-C4' energy: -86.881 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -150.359 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1443.712788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.712788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.570263 (E_RNA) where: Base-Base interactions energy: -982.046 where: short stacking energy: -408.326 Base-Backbone interact. energy: -3.936 local terms energy: -460.588663 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -80.240 flat angles C4'-P-C4' energy: -94.468 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -123.669 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1414.208208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.208208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.588616 (E_RNA) where: Base-Base interactions energy: -998.096 where: short stacking energy: -401.531 Base-Backbone interact. energy: 2.779 local terms energy: -428.270840 where: bonds (distance) C4'-P energy: -77.741 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -97.972 flat angles P-C4'-P energy: -67.635 tors. eta vs tors. theta energy: -112.276 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1291.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.834443 (E_RNA) where: Base-Base interactions energy: -868.038 where: short stacking energy: -386.295 Base-Backbone interact. energy: -1.356 local terms energy: -427.440367 where: bonds (distance) C4'-P energy: -82.195 bonds (distance) P-C4' energy: -85.242 flat angles C4'-P-C4' energy: -101.344 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -112.542 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1300.753877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.753877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.785715 (E_RNA) where: Base-Base interactions energy: -937.943 where: short stacking energy: -393.353 Base-Backbone interact. energy: -1.475 local terms energy: -368.368021 where: bonds (distance) C4'-P energy: -67.249 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -82.522 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -103.768 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1117.872938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.872938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.384299 (E_RNA) where: Base-Base interactions energy: -766.696 where: short stacking energy: -338.941 Base-Backbone interact. energy: 0.163 local terms energy: -359.851560 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -82.894 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1029.274317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.592512 (E_RNA) where: Base-Base interactions energy: -698.010 where: short stacking energy: -261.451 Base-Backbone interact. energy: -0.434 local terms energy: -332.147997 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -88.207 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -72.421 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -878.932696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.932696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.839272 (E_RNA) where: Base-Base interactions energy: -552.891 where: short stacking energy: -241.114 Base-Backbone interact. energy: -2.464 local terms energy: -331.483858 where: bonds (distance) C4'-P energy: -71.870 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -82.130 flat angles P-C4'-P energy: -61.024 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 7.907 (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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -726.767360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.767360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.511741 (E_RNA) where: Base-Base interactions energy: -450.487 where: short stacking energy: -210.835 Base-Backbone interact. energy: 0.059 local terms energy: -291.083415 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 14.744 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1592.428266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.428266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.004985 (E_RNA) where: Base-Base interactions energy: -1095.300 where: short stacking energy: -465.504 Base-Backbone interact. energy: 0.721 local terms energy: -508.425889 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -95.907 flat angles C4'-P-C4' energy: -100.322 flat angles P-C4'-P energy: -68.966 tors. eta vs tors. theta energy: -139.570 Dist. restrs. and SS energy: 10.577 (S_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: 87 Temperature: 0.950000 Total energy: -1584.284115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.284115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.477329 (E_RNA) where: Base-Base interactions energy: -1091.898 where: short stacking energy: -465.008 Base-Backbone interact. energy: -2.097 local terms energy: -493.482164 where: bonds (distance) C4'-P energy: -88.751 bonds (distance) P-C4' energy: -83.899 flat angles C4'-P-C4' energy: -101.236 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -150.934 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1453.595724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.595724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.462079 (E_RNA) where: Base-Base interactions energy: -999.303 where: short stacking energy: -417.510 Base-Backbone interact. energy: -0.724 local terms energy: -455.434791 where: bonds (distance) C4'-P energy: -85.857 bonds (distance) P-C4' energy: -93.721 flat angles C4'-P-C4' energy: -98.308 flat angles P-C4'-P energy: -63.923 tors. eta vs tors. theta energy: -113.625 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1373.018582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.018582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.052490 (E_RNA) where: Base-Base interactions energy: -957.742 where: short stacking energy: -407.150 Base-Backbone interact. energy: -1.251 local terms energy: -423.059072 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -83.491 flat angles C4'-P-C4' energy: -94.198 flat angles P-C4'-P energy: -61.752 tors. eta vs tors. theta energy: -114.394 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1267.575315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.575315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.182447 (E_RNA) where: Base-Base interactions energy: -851.805 where: short stacking energy: -372.634 Base-Backbone interact. energy: -3.666 local terms energy: -418.712003 where: bonds (distance) C4'-P energy: -84.982 bonds (distance) P-C4' energy: -74.188 flat angles C4'-P-C4' energy: -85.982 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -113.709 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1318.589053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.589053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.761694 (E_RNA) where: Base-Base interactions energy: -931.354 where: short stacking energy: -342.870 Base-Backbone interact. energy: 0.089 local terms energy: -393.496611 where: bonds (distance) C4'-P energy: -67.229 bonds (distance) P-C4' energy: -83.604 flat angles C4'-P-C4' energy: -84.488 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -105.503 Dist. restrs. and SS energy: 6.173 (S_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: 87 Temperature: 1.200000 Total energy: -1098.251147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.251147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.553675 (E_RNA) where: Base-Base interactions energy: -738.815 where: short stacking energy: -311.103 Base-Backbone interact. energy: 0.462 local terms energy: -368.201105 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -53.670 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1064.558036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.558036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.326324 (E_RNA) where: Base-Base interactions energy: -733.061 where: short stacking energy: -313.658 Base-Backbone interact. energy: -0.395 local terms energy: -339.870571 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -74.219 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 8.768 (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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -899.569401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.569401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.258437 (E_RNA) where: Base-Base interactions energy: -612.599 where: short stacking energy: -268.144 Base-Backbone interact. energy: -1.472 local terms energy: -288.187727 where: bonds (distance) C4'-P energy: -76.104 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -49.892 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -711.050774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.050774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.613989 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -192.249 Base-Backbone interact. energy: -2.220 local terms energy: -268.788613 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 7.563 (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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1591.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.884058 (E_RNA) where: Base-Base interactions energy: -1100.399 where: short stacking energy: -457.427 Base-Backbone interact. energy: -1.728 local terms energy: -502.757293 where: bonds (distance) C4'-P energy: -79.800 bonds (distance) P-C4' energy: -101.969 flat angles C4'-P-C4' energy: -106.620 flat angles P-C4'-P energy: -71.208 tors. eta vs tors. theta energy: -143.159 Dist. restrs. and SS energy: 13.582 (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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1565.905678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.905678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.315741 (E_RNA) where: Base-Base interactions energy: -1060.892 where: short stacking energy: -425.603 Base-Backbone interact. energy: 1.056 local terms energy: -508.479625 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -91.030 flat angles C4'-P-C4' energy: -109.660 flat angles P-C4'-P energy: -74.241 tors. eta vs tors. theta energy: -138.832 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1441.564809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.564809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.522610 (E_RNA) where: Base-Base interactions energy: -975.444 where: short stacking energy: -410.028 Base-Backbone interact. energy: -1.713 local terms energy: -467.364920 where: bonds (distance) C4'-P energy: -83.904 bonds (distance) P-C4' energy: -90.722 flat angles C4'-P-C4' energy: -104.788 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -123.151 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1364.043923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.043923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.940434 (E_RNA) where: Base-Base interactions energy: -952.482 where: short stacking energy: -408.410 Base-Backbone interact. energy: -2.626 local terms energy: -416.832071 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -118.791 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1285.809831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.809831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.005801 (E_RNA) where: Base-Base interactions energy: -862.858 where: short stacking energy: -382.094 Base-Backbone interact. energy: -0.732 local terms energy: -428.415839 where: bonds (distance) C4'-P energy: -90.227 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -95.752 flat angles P-C4'-P energy: -64.098 tors. eta vs tors. theta energy: -100.871 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1242.236984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.778626 (E_RNA) where: Base-Base interactions energy: -869.004 where: short stacking energy: -365.101 Base-Backbone interact. energy: -1.361 local terms energy: -380.413542 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -81.073 flat angles C4'-P-C4' energy: -82.740 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -94.352 Dist. restrs. and SS energy: 8.542 (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: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1060.087842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.087842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.703340 (E_RNA) where: Base-Base interactions energy: -726.805 where: short stacking energy: -293.910 Base-Backbone interact. energy: -1.214 local terms energy: -343.684328 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -80.827 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 11.615 (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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1081.267886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.267886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.659167 (E_RNA) where: Base-Base interactions energy: -731.472 where: short stacking energy: -308.858 Base-Backbone interact. energy: 2.617 local terms energy: -359.804361 where: bonds (distance) C4'-P energy: -80.716 bonds (distance) P-C4' energy: -87.911 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -866.039523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.039523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.924115 (E_RNA) where: Base-Base interactions energy: -586.729 where: short stacking energy: -242.347 Base-Backbone interact. energy: -3.566 local terms energy: -278.629477 where: bonds (distance) C4'-P energy: -65.363 bonds (distance) P-C4' energy: -68.810 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -43.252 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -704.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.135335 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -192.814 Base-Backbone interact. energy: -1.900 local terms energy: -272.071948 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -81.719 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 15.277 (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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1590.326996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.326996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.271405 (E_RNA) where: Base-Base interactions energy: -1099.478 where: short stacking energy: -465.524 Base-Backbone interact. energy: 1.068 local terms energy: -502.861392 where: bonds (distance) C4'-P energy: -99.756 bonds (distance) P-C4' energy: -95.643 flat angles C4'-P-C4' energy: -95.072 flat angles P-C4'-P energy: -67.315 tors. eta vs tors. theta energy: -145.075 Dist. restrs. and SS energy: 10.944 (S_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: 89 Temperature: 0.950000 Total energy: -1575.473305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.473305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.717771 (E_RNA) where: Base-Base interactions energy: -1069.370 where: short stacking energy: -441.135 Base-Backbone interact. energy: -1.115 local terms energy: -508.232735 where: bonds (distance) C4'-P energy: -88.489 bonds (distance) P-C4' energy: -99.106 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -67.400 tors. eta vs tors. theta energy: -148.157 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1458.680106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.680106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.254370 (E_RNA) where: Base-Base interactions energy: -998.829 where: short stacking energy: -423.804 Base-Backbone interact. energy: -1.522 local terms energy: -464.903175 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -96.982 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -128.177 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1361.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.242769 (E_RNA) where: Base-Base interactions energy: -940.372 where: short stacking energy: -402.463 Base-Backbone interact. energy: -0.462 local terms energy: -429.408574 where: bonds (distance) C4'-P energy: -86.529 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -87.684 flat angles P-C4'-P energy: -66.219 tors. eta vs tors. theta energy: -101.792 Dist. restrs. and SS energy: 8.863 (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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1265.459819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.459819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.547407 (E_RNA) where: Base-Base interactions energy: -856.574 where: short stacking energy: -372.340 Base-Backbone interact. energy: -0.381 local terms energy: -412.592709 where: bonds (distance) C4'-P energy: -78.722 bonds (distance) P-C4' energy: -90.357 flat angles C4'-P-C4' energy: -84.151 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -103.723 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1274.677734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.677734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.776856 (E_RNA) where: Base-Base interactions energy: -882.427 where: short stacking energy: -352.331 Base-Backbone interact. energy: -0.595 local terms energy: -401.755003 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -77.899 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -59.725 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 10.099 (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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1082.329464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.329464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.147398 (E_RNA) where: Base-Base interactions energy: -726.080 where: short stacking energy: -300.769 Base-Backbone interact. energy: -3.021 local terms energy: -362.046368 where: bonds (distance) C4'-P energy: -81.239 bonds (distance) P-C4' energy: -85.025 flat angles C4'-P-C4' energy: -87.496 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -973.767848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.767848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.963644 (E_RNA) where: Base-Base interactions energy: -628.790 where: short stacking energy: -262.435 Base-Backbone interact. energy: -1.118 local terms energy: -356.055920 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 12.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -891.913271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.913271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.084032 (E_RNA) where: Base-Base interactions energy: -571.352 where: short stacking energy: -238.604 Base-Backbone interact. energy: -2.278 local terms energy: -326.454365 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -85.772 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -734.717313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.717313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.175515 (E_RNA) where: Base-Base interactions energy: -479.899 where: short stacking energy: -203.334 Base-Backbone interact. energy: -2.786 local terms energy: -265.490735 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -87.864 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 13.458 (S_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: 90 Temperature: 0.900000 Total energy: -1597.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.051913 (E_RNA) where: Base-Base interactions energy: -1088.935 where: short stacking energy: -479.986 Base-Backbone interact. energy: 4.726 local terms energy: -514.843134 where: bonds (distance) C4'-P energy: -90.287 bonds (distance) P-C4' energy: -92.144 flat angles C4'-P-C4' energy: -104.354 flat angles P-C4'-P energy: -79.064 tors. eta vs tors. theta energy: -148.994 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1552.368140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.368140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.774547 (E_RNA) where: Base-Base interactions energy: -1050.323 where: short stacking energy: -452.239 Base-Backbone interact. energy: -2.574 local terms energy: -509.877502 where: bonds (distance) C4'-P energy: -84.529 bonds (distance) P-C4' energy: -100.350 flat angles C4'-P-C4' energy: -107.691 flat angles P-C4'-P energy: -74.449 tors. eta vs tors. theta energy: -142.859 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1501.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.333923 (E_RNA) where: Base-Base interactions energy: -1039.947 where: short stacking energy: -441.779 Base-Backbone interact. energy: -0.376 local terms energy: -466.010025 where: bonds (distance) C4'-P energy: -88.993 bonds (distance) P-C4' energy: -74.579 flat angles C4'-P-C4' energy: -105.451 flat angles P-C4'-P energy: -66.618 tors. eta vs tors. theta energy: -130.368 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1369.298035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.298035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.018963 (E_RNA) where: Base-Base interactions energy: -937.758 where: short stacking energy: -376.231 Base-Backbone interact. energy: -2.762 local terms energy: -437.498900 where: bonds (distance) C4'-P energy: -92.085 bonds (distance) P-C4' energy: -83.683 flat angles C4'-P-C4' energy: -92.381 flat angles P-C4'-P energy: -65.667 tors. eta vs tors. theta energy: -103.683 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1316.534367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.534367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.941054 (E_RNA) where: Base-Base interactions energy: -942.722 where: short stacking energy: -384.311 Base-Backbone interact. energy: -1.228 local terms energy: -377.991320 where: bonds (distance) C4'-P energy: -72.041 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -82.464 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -97.231 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1249.899839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.899839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.068637 (E_RNA) where: Base-Base interactions energy: -844.153 where: short stacking energy: -364.731 Base-Backbone interact. energy: -0.374 local terms energy: -413.541277 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -76.996 flat angles C4'-P-C4' energy: -94.624 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -108.527 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1100.797438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.797438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.390399 (E_RNA) where: Base-Base interactions energy: -732.958 where: short stacking energy: -298.758 Base-Backbone interact. energy: -0.153 local terms energy: -375.279840 where: bonds (distance) C4'-P energy: -76.936 bonds (distance) P-C4' energy: -76.335 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1060.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.230997 (E_RNA) where: Base-Base interactions energy: -725.902 where: short stacking energy: -274.304 Base-Backbone interact. energy: -2.230 local terms energy: -338.099335 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -73.232 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -906.681489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.681489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.400126 (E_RNA) where: Base-Base interactions energy: -591.948 where: short stacking energy: -237.549 Base-Backbone interact. energy: -2.766 local terms energy: -320.686704 where: bonds (distance) C4'-P energy: -80.508 bonds (distance) P-C4' energy: -75.430 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 8.719 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -739.479437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.479437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.218253 (E_RNA) where: Base-Base interactions energy: -472.935 where: short stacking energy: -210.136 Base-Backbone interact. energy: -3.311 local terms energy: -270.972782 where: bonds (distance) C4'-P energy: -71.891 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -71.713 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1614.760608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.760608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.805502 (E_RNA) where: Base-Base interactions energy: -1120.759 where: short stacking energy: -468.960 Base-Backbone interact. energy: -2.106 local terms energy: -493.939854 where: bonds (distance) C4'-P energy: -81.536 bonds (distance) P-C4' energy: -95.466 flat angles C4'-P-C4' energy: -99.894 flat angles P-C4'-P energy: -73.293 tors. eta vs tors. theta energy: -143.751 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1559.237241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.881733 (E_RNA) where: Base-Base interactions energy: -1091.769 where: short stacking energy: -441.006 Base-Backbone interact. energy: 3.158 local terms energy: -482.271293 where: bonds (distance) C4'-P energy: -83.846 bonds (distance) P-C4' energy: -79.675 flat angles C4'-P-C4' energy: -102.857 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -141.289 Dist. restrs. and SS energy: 11.644 (S_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: 91 Temperature: 1.000000 Total energy: -1464.178008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.757215 (E_RNA) where: Base-Base interactions energy: -1004.604 where: short stacking energy: -425.311 Base-Backbone interact. energy: -4.583 local terms energy: -463.570286 where: bonds (distance) C4'-P energy: -84.916 bonds (distance) P-C4' energy: -88.862 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -68.586 tors. eta vs tors. theta energy: -121.112 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1341.817174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.817174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.968745 (E_RNA) where: Base-Base interactions energy: -947.642 where: short stacking energy: -380.143 Base-Backbone interact. energy: 1.086 local terms energy: -402.412490 where: bonds (distance) C4'-P energy: -82.135 bonds (distance) P-C4' energy: -80.283 flat angles C4'-P-C4' energy: -79.759 flat angles P-C4'-P energy: -61.726 tors. eta vs tors. theta energy: -98.510 Dist. restrs. and SS energy: 7.152 (S_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: 91 Temperature: 1.100000 Total energy: -1306.556657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.556657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.555994 (E_RNA) where: Base-Base interactions energy: -912.901 where: short stacking energy: -369.761 Base-Backbone interact. energy: -1.784 local terms energy: -401.870737 where: bonds (distance) C4'-P energy: -94.449 bonds (distance) P-C4' energy: -88.719 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1215.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.735607 (E_RNA) where: Base-Base interactions energy: -819.107 where: short stacking energy: -351.707 Base-Backbone interact. energy: 0.315 local terms energy: -405.943886 where: bonds (distance) C4'-P energy: -84.349 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -87.360 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -100.318 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1138.267599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.267599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.121902 (E_RNA) where: Base-Base interactions energy: -790.437 where: short stacking energy: -319.479 Base-Backbone interact. energy: 10.154 local terms energy: -364.839369 where: bonds (distance) C4'-P energy: -80.008 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -90.423 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: 6.854 (S_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: 91 Temperature: 1.250000 Total energy: -1090.971453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.971453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.075028 (E_RNA) where: Base-Base interactions energy: -741.159 where: short stacking energy: -308.304 Base-Backbone interact. energy: 3.498 local terms energy: -359.413921 where: bonds (distance) C4'-P energy: -88.261 bonds (distance) P-C4' energy: -79.356 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -50.649 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -865.929228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.929228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.209531 (E_RNA) where: Base-Base interactions energy: -555.460 where: short stacking energy: -229.085 Base-Backbone interact. energy: 0.761 local terms energy: -318.511428 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -78.908 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -746.621983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.621983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.788051 (E_RNA) where: Base-Base interactions energy: -482.007 where: short stacking energy: -223.947 Base-Backbone interact. energy: 0.135 local terms energy: -276.915572 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -77.559 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 12.166 (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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1606.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.949692 (E_RNA) where: Base-Base interactions energy: -1104.145 where: short stacking energy: -475.684 Base-Backbone interact. energy: -1.051 local terms energy: -502.753085 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -91.030 flat angles C4'-P-C4' energy: -96.597 flat angles P-C4'-P energy: -63.422 tors. eta vs tors. theta energy: -153.424 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1546.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.702795 (E_RNA) where: Base-Base interactions energy: -1079.060 where: short stacking energy: -443.295 Base-Backbone interact. energy: -2.168 local terms energy: -476.474632 where: bonds (distance) C4'-P energy: -86.199 bonds (distance) P-C4' energy: -87.936 flat angles C4'-P-C4' energy: -90.125 flat angles P-C4'-P energy: -76.933 tors. eta vs tors. theta energy: -135.282 Dist. restrs. and SS energy: 11.603 (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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1446.158598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.158598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.178305 (E_RNA) where: Base-Base interactions energy: -995.976 where: short stacking energy: -408.583 Base-Backbone interact. energy: 0.499 local terms energy: -458.702187 where: bonds (distance) C4'-P energy: -88.026 bonds (distance) P-C4' energy: -96.602 flat angles C4'-P-C4' energy: -89.657 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -125.624 Dist. restrs. and SS energy: 8.020 (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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1366.691723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.691723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.913628 (E_RNA) where: Base-Base interactions energy: -977.780 where: short stacking energy: -383.463 Base-Backbone interact. energy: -1.773 local terms energy: -398.360848 where: bonds (distance) C4'-P energy: -81.563 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -86.977 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -99.631 Dist. restrs. and SS energy: 11.222 (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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1340.695865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.695865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.650428 (E_RNA) where: Base-Base interactions energy: -935.304 where: short stacking energy: -356.763 Base-Backbone interact. energy: 3.026 local terms energy: -412.371713 where: bonds (distance) C4'-P energy: -84.915 bonds (distance) P-C4' energy: -75.209 flat angles C4'-P-C4' energy: -88.452 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1203.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.415797 (E_RNA) where: Base-Base interactions energy: -798.643 where: short stacking energy: -342.316 Base-Backbone interact. energy: -0.113 local terms energy: -409.659829 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -88.413 flat angles C4'-P-C4' energy: -89.821 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -93.385 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1128.056649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.056649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.002594 (E_RNA) where: Base-Base interactions energy: -754.607 where: short stacking energy: -324.356 Base-Backbone interact. energy: -2.392 local terms energy: -380.004207 where: bonds (distance) C4'-P energy: -78.335 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -86.109 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: 8.946 (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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1049.628019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.628019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.926265 (E_RNA) where: Base-Base interactions energy: -693.400 where: short stacking energy: -297.636 Base-Backbone interact. energy: -3.407 local terms energy: -358.119302 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -83.433 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -84.011 Dist. restrs. and SS energy: 5.298 (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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -894.993706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.993706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.949864 (E_RNA) where: Base-Base interactions energy: -598.720 where: short stacking energy: -255.648 Base-Backbone interact. energy: 2.108 local terms energy: -315.338324 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 16.956 (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: 92 Temperature: 1.350000 Total energy: -754.914901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.914901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.343373 (E_RNA) where: Base-Base interactions energy: -459.109 where: short stacking energy: -212.342 Base-Backbone interact. energy: -0.862 local terms energy: -305.372358 where: bonds (distance) C4'-P energy: -77.783 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1606.335507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.335507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.729720 (E_RNA) where: Base-Base interactions energy: -1112.967 where: short stacking energy: -458.978 Base-Backbone interact. energy: 3.517 local terms energy: -498.279489 where: bonds (distance) C4'-P energy: -93.377 bonds (distance) P-C4' energy: -92.196 flat angles C4'-P-C4' energy: -101.695 flat angles P-C4'-P energy: -62.966 tors. eta vs tors. theta energy: -148.046 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1547.352914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.352914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.093878 (E_RNA) where: Base-Base interactions energy: -1062.996 where: short stacking energy: -445.870 Base-Backbone interact. energy: -2.432 local terms energy: -493.666076 where: bonds (distance) C4'-P energy: -82.525 bonds (distance) P-C4' energy: -88.648 flat angles C4'-P-C4' energy: -107.125 flat angles P-C4'-P energy: -76.418 tors. eta vs tors. theta energy: -138.950 Dist. restrs. and SS energy: 11.741 (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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1457.818453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.818453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.466199 (E_RNA) where: Base-Base interactions energy: -979.831 where: short stacking energy: -420.086 Base-Backbone interact. energy: -2.881 local terms energy: -480.753953 where: bonds (distance) C4'-P energy: -99.858 bonds (distance) P-C4' energy: -91.839 flat angles C4'-P-C4' energy: -103.276 flat angles P-C4'-P energy: -64.993 tors. eta vs tors. theta energy: -120.789 Dist. restrs. and SS energy: 5.648 (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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1355.760729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.760729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.223334 (E_RNA) where: Base-Base interactions energy: -926.845 where: short stacking energy: -381.020 Base-Backbone interact. energy: 0.038 local terms energy: -433.416159 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -87.731 flat angles C4'-P-C4' energy: -86.296 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -110.259 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1376.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.985873 (E_RNA) where: Base-Base interactions energy: -957.298 where: short stacking energy: -387.669 Base-Backbone interact. energy: -2.466 local terms energy: -426.221637 where: bonds (distance) C4'-P energy: -96.171 bonds (distance) P-C4' energy: -76.100 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -62.805 tors. eta vs tors. theta energy: -117.262 Dist. restrs. and SS energy: 9.471 (S_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: 93 Temperature: 1.150000 Total energy: -1177.321508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.321508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.912987 (E_RNA) where: Base-Base interactions energy: -797.777 where: short stacking energy: -341.200 Base-Backbone interact. energy: -2.221 local terms energy: -387.915238 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -82.343 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1110.126737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.126737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.718999 (E_RNA) where: Base-Base interactions energy: -746.271 where: short stacking energy: -313.299 Base-Backbone interact. energy: -3.798 local terms energy: -368.650122 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -85.930 flat angles C4'-P-C4' energy: -96.226 flat angles P-C4'-P energy: -54.650 tors. eta vs tors. theta energy: -71.822 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -937.289819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.289819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.778737 (E_RNA) where: Base-Base interactions energy: -597.919 where: short stacking energy: -278.060 Base-Backbone interact. energy: -2.936 local terms energy: -346.924480 where: bonds (distance) C4'-P energy: -72.293 bonds (distance) P-C4' energy: -75.392 flat angles C4'-P-C4' energy: -80.769 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 10.489 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -956.834340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.834340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.686401 (E_RNA) where: Base-Base interactions energy: -633.437 where: short stacking energy: -269.301 Base-Backbone interact. energy: -1.417 local terms energy: -328.831967 where: bonds (distance) C4'-P energy: -77.629 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -734.590857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.590857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.025458 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -229.071 Base-Backbone interact. energy: -1.655 local terms energy: -283.752096 where: bonds (distance) C4'-P energy: -69.595 bonds (distance) P-C4' energy: -71.736 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 9.435 (S_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: 94 Temperature: 0.900000 Total energy: -1612.609209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.609209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.144052 (E_RNA) where: Base-Base interactions energy: -1126.098 where: short stacking energy: -472.420 Base-Backbone interact. energy: -1.187 local terms energy: -487.859143 where: bonds (distance) C4'-P energy: -77.409 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -145.419 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1539.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.177989 (E_RNA) where: Base-Base interactions energy: -1066.791 where: short stacking energy: -443.936 Base-Backbone interact. energy: -1.530 local terms energy: -480.856745 where: bonds (distance) C4'-P energy: -82.610 bonds (distance) P-C4' energy: -84.362 flat angles C4'-P-C4' energy: -102.250 flat angles P-C4'-P energy: -71.982 tors. eta vs tors. theta energy: -139.652 Dist. restrs. and SS energy: 9.531 (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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1477.619706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.619706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.497421 (E_RNA) where: Base-Base interactions energy: -1019.769 where: short stacking energy: -423.544 Base-Backbone interact. energy: 1.360 local terms energy: -464.089274 where: bonds (distance) C4'-P energy: -85.139 bonds (distance) P-C4' energy: -92.200 flat angles C4'-P-C4' energy: -100.715 flat angles P-C4'-P energy: -65.911 tors. eta vs tors. theta energy: -120.124 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1396.630380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.630380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.782183 (E_RNA) where: Base-Base interactions energy: -963.426 where: short stacking energy: -387.037 Base-Backbone interact. energy: -0.445 local terms energy: -435.910817 where: bonds (distance) C4'-P energy: -77.385 bonds (distance) P-C4' energy: -80.194 flat angles C4'-P-C4' energy: -100.726 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -113.504 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1353.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.736476 (E_RNA) where: Base-Base interactions energy: -931.770 where: short stacking energy: -375.501 Base-Backbone interact. energy: 1.256 local terms energy: -431.221909 where: bonds (distance) C4'-P energy: -93.925 bonds (distance) P-C4' energy: -80.721 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -112.542 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1248.414320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.414320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.535886 (E_RNA) where: Base-Base interactions energy: -827.897 where: short stacking energy: -365.366 Base-Backbone interact. energy: -2.410 local terms energy: -422.228631 where: bonds (distance) C4'-P energy: -84.610 bonds (distance) P-C4' energy: -96.261 flat angles C4'-P-C4' energy: -87.608 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -96.831 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1090.365724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.365724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.791595 (E_RNA) where: Base-Base interactions energy: -738.607 where: short stacking energy: -275.388 Base-Backbone interact. energy: -1.885 local terms energy: -356.299516 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -73.867 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -78.918 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -906.786174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.786174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.831214 (E_RNA) where: Base-Base interactions energy: -610.685 where: short stacking energy: -260.812 Base-Backbone interact. energy: -1.905 local terms energy: -305.241348 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -80.134 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 11.045 (S_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: 94 Temperature: 1.300000 Total energy: -954.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.527114 (E_RNA) where: Base-Base interactions energy: -634.450 where: short stacking energy: -252.221 Base-Backbone interact. energy: -3.663 local terms energy: -327.414360 where: bonds (distance) C4'-P energy: -74.995 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: 10.602 (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: 94 Temperature: 1.350000 Total energy: -711.511019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.511019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.860404 (E_RNA) where: Base-Base interactions energy: -450.883 where: short stacking energy: -209.639 Base-Backbone interact. energy: 1.933 local terms energy: -273.910651 where: bonds (distance) C4'-P energy: -79.571 bonds (distance) P-C4' energy: -69.971 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 11.349 (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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1599.854931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.854931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.025376 (E_RNA) where: Base-Base interactions energy: -1114.353 where: short stacking energy: -446.614 Base-Backbone interact. energy: -2.348 local terms energy: -485.323877 where: bonds (distance) C4'-P energy: -86.023 bonds (distance) P-C4' energy: -98.334 flat angles C4'-P-C4' energy: -102.102 flat angles P-C4'-P energy: -59.553 tors. eta vs tors. theta energy: -139.312 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1563.046880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.046880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.125945 (E_RNA) where: Base-Base interactions energy: -1086.628 where: short stacking energy: -459.132 Base-Backbone interact. energy: -1.995 local terms energy: -483.503022 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -91.748 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -68.054 tors. eta vs tors. theta energy: -136.838 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1462.975851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.975851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.177777 (E_RNA) where: Base-Base interactions energy: -1012.101 where: short stacking energy: -431.337 Base-Backbone interact. energy: 0.799 local terms energy: -453.876038 where: bonds (distance) C4'-P energy: -71.320 bonds (distance) P-C4' energy: -94.797 flat angles C4'-P-C4' energy: -95.981 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: -125.113 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: 95 Temperature: 1.050000 Total energy: -1383.494316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.494316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.620196 (E_RNA) where: Base-Base interactions energy: -974.218 where: short stacking energy: -380.832 Base-Backbone interact. energy: -2.558 local terms energy: -412.844802 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -83.781 flat angles C4'-P-C4' energy: -90.604 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -109.326 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1302.348385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.348385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.997414 (E_RNA) where: Base-Base interactions energy: -877.968 where: short stacking energy: -366.009 Base-Backbone interact. energy: -0.636 local terms energy: -429.393387 where: bonds (distance) C4'-P energy: -85.737 bonds (distance) P-C4' energy: -90.931 flat angles C4'-P-C4' energy: -105.529 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -104.082 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1206.416265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.416265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.060206 (E_RNA) where: Base-Base interactions energy: -819.368 where: short stacking energy: -350.678 Base-Backbone interact. energy: -2.702 local terms energy: -392.990073 where: bonds (distance) C4'-P energy: -81.772 bonds (distance) P-C4' energy: -81.858 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -100.802 Dist. restrs. and SS energy: 8.644 (S_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: -1090.183056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.183056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.799022 (E_RNA) where: Base-Base interactions energy: -734.595 where: short stacking energy: -295.434 Base-Backbone interact. energy: -1.875 local terms energy: -369.328784 where: bonds (distance) C4'-P energy: -78.552 bonds (distance) P-C4' energy: -78.025 flat angles C4'-P-C4' energy: -79.629 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -84.023 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -964.544511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.544511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.120109 (E_RNA) where: Base-Base interactions energy: -643.127 where: short stacking energy: -265.703 Base-Backbone interact. energy: -1.463 local terms energy: -330.530877 where: bonds (distance) C4'-P energy: -69.350 bonds (distance) P-C4' energy: -83.938 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -857.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.051170 (E_RNA) where: Base-Base interactions energy: -537.860 where: short stacking energy: -236.574 Base-Backbone interact. energy: -0.227 local terms energy: -326.964292 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -79.860 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 7.103 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -735.413977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.413977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.525283 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -204.229 Base-Backbone interact. energy: -0.824 local terms energy: -293.520528 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -85.176 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1604.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.513531 (E_RNA) where: Base-Base interactions energy: -1114.232 where: short stacking energy: -462.935 Base-Backbone interact. energy: -2.656 local terms energy: -492.625655 where: bonds (distance) C4'-P energy: -88.078 bonds (distance) P-C4' energy: -82.032 flat angles C4'-P-C4' energy: -102.004 flat angles P-C4'-P energy: -73.321 tors. eta vs tors. theta energy: -147.190 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1550.564617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.564617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.962580 (E_RNA) where: Base-Base interactions energy: -1071.107 where: short stacking energy: -468.018 Base-Backbone interact. energy: 1.468 local terms energy: -494.322982 where: bonds (distance) C4'-P energy: -90.084 bonds (distance) P-C4' energy: -92.214 flat angles C4'-P-C4' energy: -102.458 flat angles P-C4'-P energy: -68.917 tors. eta vs tors. theta energy: -140.649 Dist. restrs. and SS energy: 13.398 (S_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: 96 Temperature: 1.000000 Total energy: -1454.310447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.310447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.201550 (E_RNA) where: Base-Base interactions energy: -991.190 where: short stacking energy: -439.592 Base-Backbone interact. energy: -0.805 local terms energy: -464.207398 where: bonds (distance) C4'-P energy: -83.598 bonds (distance) P-C4' energy: -98.609 flat angles C4'-P-C4' energy: -96.242 flat angles P-C4'-P energy: -65.759 tors. eta vs tors. theta energy: -119.999 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1410.304348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.304348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.272679 (E_RNA) where: Base-Base interactions energy: -979.625 where: short stacking energy: -398.933 Base-Backbone interact. energy: 4.902 local terms energy: -442.549972 where: bonds (distance) C4'-P energy: -89.201 bonds (distance) P-C4' energy: -74.192 flat angles C4'-P-C4' energy: -97.241 flat angles P-C4'-P energy: -61.522 tors. eta vs tors. theta energy: -120.394 Dist. restrs. and SS energy: 6.968 (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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1301.449951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.449951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.092187 (E_RNA) where: Base-Base interactions energy: -895.486 where: short stacking energy: -366.012 Base-Backbone interact. energy: -1.438 local terms energy: -410.168057 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -87.981 flat angles P-C4'-P energy: -68.962 tors. eta vs tors. theta energy: -101.626 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1182.143664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.143664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.076539 (E_RNA) where: Base-Base interactions energy: -787.957 where: short stacking energy: -343.184 Base-Backbone interact. energy: -2.268 local terms energy: -397.851620 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -87.986 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -54.854 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1096.997306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.997306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.786908 (E_RNA) where: Base-Base interactions energy: -737.999 where: short stacking energy: -297.160 Base-Backbone interact. energy: -0.193 local terms energy: -369.594162 where: bonds (distance) C4'-P energy: -77.178 bonds (distance) P-C4' energy: -79.465 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: 10.790 (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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1031.396832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.396832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.324493 (E_RNA) where: Base-Base interactions energy: -694.386 where: short stacking energy: -301.678 Base-Backbone interact. energy: 0.346 local terms energy: -341.284206 where: bonds (distance) C4'-P energy: -77.433 bonds (distance) P-C4' energy: -79.762 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -881.704077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.847644 (E_RNA) where: Base-Base interactions energy: -555.028 where: short stacking energy: -244.861 Base-Backbone interact. energy: -4.233 local terms energy: -331.586472 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -74.202 flat angles C4'-P-C4' energy: -82.198 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -724.887058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.887058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.640071 (E_RNA) where: Base-Base interactions energy: -459.621 where: short stacking energy: -192.968 Base-Backbone interact. energy: -1.897 local terms energy: -270.121819 where: bonds (distance) C4'-P energy: -60.141 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 6.753 (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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1602.845975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.845975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.475691 (E_RNA) where: Base-Base interactions energy: -1117.311 where: short stacking energy: -460.640 Base-Backbone interact. energy: -4.552 local terms energy: -485.613172 where: bonds (distance) C4'-P energy: -98.312 bonds (distance) P-C4' energy: -89.650 flat angles C4'-P-C4' energy: -96.043 flat angles P-C4'-P energy: -63.287 tors. eta vs tors. theta energy: -138.320 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. 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: -1572.589300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.589300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.401564 (E_RNA) where: Base-Base interactions energy: -1095.704 where: short stacking energy: -459.838 Base-Backbone interact. energy: -4.258 local terms energy: -482.440319 where: bonds (distance) C4'-P energy: -85.318 bonds (distance) P-C4' energy: -82.232 flat angles C4'-P-C4' energy: -103.958 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -140.911 Dist. restrs. and SS energy: 9.812 (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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1440.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.583240 (E_RNA) where: Base-Base interactions energy: -993.917 where: short stacking energy: -426.921 Base-Backbone interact. energy: -1.750 local terms energy: -447.916596 where: bonds (distance) C4'-P energy: -88.727 bonds (distance) P-C4' energy: -75.523 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -69.537 tors. eta vs tors. theta energy: -121.245 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1424.620791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.154513 (E_RNA) where: Base-Base interactions energy: -977.865 where: short stacking energy: -411.125 Base-Backbone interact. energy: -0.965 local terms energy: -454.324438 where: bonds (distance) C4'-P energy: -77.666 bonds (distance) P-C4' energy: -81.828 flat angles C4'-P-C4' energy: -100.552 flat angles P-C4'-P energy: -67.563 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 8.534 (S_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: 97 Temperature: 1.100000 Total energy: -1289.189777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.189777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.464114 (E_RNA) where: Base-Base interactions energy: -870.070 where: short stacking energy: -362.221 Base-Backbone interact. energy: -0.530 local terms energy: -430.864444 where: bonds (distance) C4'-P energy: -86.232 bonds (distance) P-C4' energy: -85.244 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -96.644 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1257.224203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.224203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.219259 (E_RNA) where: Base-Base interactions energy: -857.192 where: short stacking energy: -384.079 Base-Backbone interact. energy: 0.768 local terms energy: -402.794998 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -80.779 flat angles C4'-P-C4' energy: -90.269 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -106.418 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1080.769033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.769033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.161970 (E_RNA) where: Base-Base interactions energy: -690.951 where: short stacking energy: -279.976 Base-Backbone interact. energy: -2.132 local terms energy: -400.079273 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -93.385 flat angles C4'-P-C4' energy: -91.237 flat angles P-C4'-P energy: -54.643 tors. eta vs tors. theta energy: -85.672 Dist. restrs. and SS energy: 12.393 (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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1040.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.806301 (E_RNA) where: Base-Base interactions energy: -690.813 where: short stacking energy: -277.585 Base-Backbone interact. energy: -1.381 local terms energy: -352.612415 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -73.617 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -76.622 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -897.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.249532 (E_RNA) where: Base-Base interactions energy: -584.518 where: short stacking energy: -250.598 Base-Backbone interact. energy: -1.658 local terms energy: -319.073959 where: bonds (distance) C4'-P energy: -77.865 bonds (distance) P-C4' energy: -73.735 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -742.845508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.845508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.254633 (E_RNA) where: Base-Base interactions energy: -473.542 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.892 local terms energy: -281.821543 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -73.686 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1615.574533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.574533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.512878 (E_RNA) where: Base-Base interactions energy: -1113.868 where: short stacking energy: -458.929 Base-Backbone interact. energy: -1.895 local terms energy: -502.749760 where: bonds (distance) C4'-P energy: -93.192 bonds (distance) P-C4' energy: -89.903 flat angles C4'-P-C4' energy: -107.238 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -144.527 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1535.405005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.405005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.432920 (E_RNA) where: Base-Base interactions energy: -1050.623 where: short stacking energy: -444.760 Base-Backbone interact. energy: -2.890 local terms energy: -493.919522 where: bonds (distance) C4'-P energy: -91.276 bonds (distance) P-C4' energy: -86.090 flat angles C4'-P-C4' energy: -111.760 flat angles P-C4'-P energy: -62.555 tors. eta vs tors. theta energy: -142.239 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1477.530584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.530584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.862582 (E_RNA) where: Base-Base interactions energy: -1044.216 where: short stacking energy: -414.063 Base-Backbone interact. energy: -0.345 local terms energy: -444.301507 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -92.198 flat angles C4'-P-C4' energy: -94.383 flat angles P-C4'-P energy: -68.496 tors. eta vs tors. theta energy: -123.164 Dist. restrs. and SS energy: 11.332 (S_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: 98 Temperature: 1.050000 Total energy: -1397.337802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.337802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.194081 (E_RNA) where: Base-Base interactions energy: -955.557 where: short stacking energy: -406.500 Base-Backbone interact. energy: -1.098 local terms energy: -442.539253 where: bonds (distance) C4'-P energy: -84.568 bonds (distance) P-C4' energy: -81.790 flat angles C4'-P-C4' energy: -89.789 flat angles P-C4'-P energy: -67.351 tors. eta vs tors. theta energy: -119.042 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1290.039879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.688995 (E_RNA) where: Base-Base interactions energy: -885.984 where: short stacking energy: -371.459 Base-Backbone interact. energy: -2.853 local terms energy: -412.852069 where: bonds (distance) C4'-P energy: -89.258 bonds (distance) P-C4' energy: -97.500 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: 11.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1227.968410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.968410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.820949 (E_RNA) where: Base-Base interactions energy: -840.222 where: short stacking energy: -355.417 Base-Backbone interact. energy: -2.370 local terms energy: -387.229685 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -74.258 flat angles C4'-P-C4' energy: -92.955 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -96.587 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1083.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.170619 (E_RNA) where: Base-Base interactions energy: -709.636 where: short stacking energy: -311.705 Base-Backbone interact. energy: -0.464 local terms energy: -378.070454 where: bonds (distance) C4'-P energy: -76.336 bonds (distance) P-C4' energy: -83.665 flat angles C4'-P-C4' energy: -82.532 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1014.772720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.772720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.346018 (E_RNA) where: Base-Base interactions energy: -669.331 where: short stacking energy: -267.956 Base-Backbone interact. energy: -3.061 local terms energy: -357.954063 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 15.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -876.061938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.061938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.186938 (E_RNA) where: Base-Base interactions energy: -559.185 where: short stacking energy: -249.323 Base-Backbone interact. energy: -2.923 local terms energy: -318.078337 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -667.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.454251 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -197.001 Base-Backbone interact. energy: -1.912 local terms energy: -241.451529 where: bonds (distance) C4'-P energy: -65.040 bonds (distance) P-C4' energy: -80.130 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 11.470 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1600.371157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.371157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.292997 (E_RNA) where: Base-Base interactions energy: -1108.541 where: short stacking energy: -447.641 Base-Backbone interact. energy: -3.925 local terms energy: -490.826283 where: bonds (distance) C4'-P energy: -89.995 bonds (distance) P-C4' energy: -86.162 flat angles C4'-P-C4' energy: -105.471 flat angles P-C4'-P energy: -70.622 tors. eta vs tors. theta energy: -138.576 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1577.803916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.803916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.763565 (E_RNA) where: Base-Base interactions energy: -1091.912 where: short stacking energy: -455.435 Base-Backbone interact. energy: -1.970 local terms energy: -491.881952 where: bonds (distance) C4'-P energy: -90.187 bonds (distance) P-C4' energy: -92.600 flat angles C4'-P-C4' energy: -100.699 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -140.649 Dist. restrs. and SS energy: 7.960 (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: 99 Temperature: 1.000000 Total energy: -1471.351760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.351760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.876126 (E_RNA) where: Base-Base interactions energy: -1017.839 where: short stacking energy: -414.146 Base-Backbone interact. energy: -1.534 local terms energy: -459.503423 where: bonds (distance) C4'-P energy: -79.723 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -69.577 tors. eta vs tors. theta energy: -125.098 Dist. restrs. and SS energy: 7.524 (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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1421.175526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.175526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.441498 (E_RNA) where: Base-Base interactions energy: -962.908 where: short stacking energy: -403.272 Base-Backbone interact. energy: -1.913 local terms energy: -460.620716 where: bonds (distance) C4'-P energy: -91.894 bonds (distance) P-C4' energy: -93.503 flat angles C4'-P-C4' energy: -96.622 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -121.432 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1287.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.238018 (E_RNA) where: Base-Base interactions energy: -866.946 where: short stacking energy: -363.342 Base-Backbone interact. energy: 0.825 local terms energy: -427.116608 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -87.788 flat angles C4'-P-C4' energy: -90.756 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -106.494 Dist. restrs. and SS energy: 6.188 (S_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: 99 Temperature: 1.150000 Total energy: -1259.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.083894 (E_RNA) where: Base-Base interactions energy: -846.476 where: short stacking energy: -354.463 Base-Backbone interact. energy: 1.346 local terms energy: -415.953822 where: bonds (distance) C4'-P energy: -87.733 bonds (distance) P-C4' energy: -74.654 flat angles C4'-P-C4' energy: -91.874 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -103.443 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1079.992148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.992148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.253010 (E_RNA) where: Base-Base interactions energy: -749.041 where: short stacking energy: -317.807 Base-Backbone interact. energy: -2.708 local terms energy: -331.504395 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -65.926 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -73.680 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1021.753592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.753592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.318948 (E_RNA) where: Base-Base interactions energy: -702.736 where: short stacking energy: -280.200 Base-Backbone interact. energy: -2.503 local terms energy: -336.080085 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -82.174 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 19.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -904.715119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.715119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.878476 (E_RNA) where: Base-Base interactions energy: -601.414 where: short stacking energy: -286.771 Base-Backbone interact. energy: -4.106 local terms energy: -306.358950 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -709.571296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.571296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.906457 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -193.109 Base-Backbone interact. energy: -2.826 local terms energy: -291.738949 where: bonds (distance) C4'-P energy: -74.590 bonds (distance) P-C4' energy: -77.489 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -46.229 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 8.335 (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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1566.475736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.937195 (E_RNA) where: Base-Base interactions energy: -1092.796 where: short stacking energy: -444.892 Base-Backbone interact. energy: 0.201 local terms energy: -484.342563 where: bonds (distance) C4'-P energy: -99.673 bonds (distance) P-C4' energy: -86.129 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -64.735 tors. eta vs tors. theta energy: -135.638 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1570.449880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.245622 (E_RNA) where: Base-Base interactions energy: -1097.361 where: short stacking energy: -456.029 Base-Backbone interact. energy: -2.206 local terms energy: -472.678119 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -73.992 flat angles C4'-P-C4' energy: -101.738 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -141.878 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1429.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.945573 (E_RNA) where: Base-Base interactions energy: -984.679 where: short stacking energy: -410.073 Base-Backbone interact. energy: -0.462 local terms energy: -447.804482 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -105.934 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -131.155 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1417.675597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.675597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.573935 (E_RNA) where: Base-Base interactions energy: -985.793 where: short stacking energy: -385.901 Base-Backbone interact. energy: -3.394 local terms energy: -434.386068 where: bonds (distance) C4'-P energy: -86.876 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -100.980 flat angles P-C4'-P energy: -59.176 tors. eta vs tors. theta energy: -108.558 Dist. restrs. and SS energy: 5.898 (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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1280.072310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.072310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.315167 (E_RNA) where: Base-Base interactions energy: -894.366 where: short stacking energy: -375.566 Base-Backbone interact. energy: 1.500 local terms energy: -403.449724 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -109.232 Dist. restrs. and SS energy: 16.243 (S_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: 100 Temperature: 1.150000 Total energy: -1189.205846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.205846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.085692 (E_RNA) where: Base-Base interactions energy: -796.441 where: short stacking energy: -343.582 Base-Backbone interact. energy: -3.700 local terms energy: -392.945024 where: bonds (distance) C4'-P energy: -87.036 bonds (distance) P-C4' energy: -81.940 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -96.230 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1126.286049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.286049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.070127 (E_RNA) where: Base-Base interactions energy: -764.093 where: short stacking energy: -311.682 Base-Backbone interact. energy: -2.526 local terms energy: -365.450613 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: 5.784 (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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1060.366232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.366232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.255081 (E_RNA) where: Base-Base interactions energy: -726.404 where: short stacking energy: -295.953 Base-Backbone interact. energy: 1.388 local terms energy: -344.239560 where: bonds (distance) C4'-P energy: -89.062 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -74.783 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 8.889 (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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -889.599714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.599714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.497750 (E_RNA) where: Base-Base interactions energy: -564.222 where: short stacking energy: -256.771 Base-Backbone interact. energy: -0.343 local terms energy: -331.933274 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -725.631153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.945667 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -190.840 Base-Backbone interact. energy: -3.400 local terms energy: -265.862877 where: bonds (distance) C4'-P energy: -66.504 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1579.450913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.450913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.878753 (E_RNA) where: Base-Base interactions energy: -1105.952 where: short stacking energy: -461.456 Base-Backbone interact. energy: 0.261 local terms energy: -483.187385 where: bonds (distance) C4'-P energy: -78.291 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -70.611 tors. eta vs tors. theta energy: -142.142 Dist. restrs. and SS energy: 9.428 (S_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: 101 Temperature: 0.950000 Total energy: -1582.885834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.885834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.831782 (E_RNA) where: Base-Base interactions energy: -1087.813 where: short stacking energy: -454.702 Base-Backbone interact. energy: -1.978 local terms energy: -497.040922 where: bonds (distance) C4'-P energy: -98.116 bonds (distance) P-C4' energy: -90.493 flat angles C4'-P-C4' energy: -106.714 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -145.144 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1455.019076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.019076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.090481 (E_RNA) where: Base-Base interactions energy: -1008.731 where: short stacking energy: -396.548 Base-Backbone interact. energy: -3.579 local terms energy: -444.781255 where: bonds (distance) C4'-P energy: -90.624 bonds (distance) P-C4' energy: -87.052 flat angles C4'-P-C4' energy: -92.339 flat angles P-C4'-P energy: -63.198 tors. eta vs tors. theta energy: -111.568 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1437.364737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.364737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.948545 (E_RNA) where: Base-Base interactions energy: -1013.650 where: short stacking energy: -406.167 Base-Backbone interact. energy: 2.510 local terms energy: -430.808741 where: bonds (distance) C4'-P energy: -76.090 bonds (distance) P-C4' energy: -83.552 flat angles C4'-P-C4' energy: -94.051 flat angles P-C4'-P energy: -59.831 tors. eta vs tors. theta energy: -117.285 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1308.728318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.728318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.840092 (E_RNA) where: Base-Base interactions energy: -912.162 where: short stacking energy: -364.487 Base-Backbone interact. energy: 1.130 local terms energy: -403.808113 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -93.627 flat angles C4'-P-C4' energy: -92.081 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -86.801 Dist. restrs. and SS energy: 6.112 (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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1208.974692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.974692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.241948 (E_RNA) where: Base-Base interactions energy: -801.586 where: short stacking energy: -341.050 Base-Backbone interact. energy: -2.677 local terms energy: -406.978872 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -91.264 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -104.300 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1179.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.225912 (E_RNA) where: Base-Base interactions energy: -790.208 where: short stacking energy: -338.173 Base-Backbone interact. energy: -1.350 local terms energy: -391.668337 where: bonds (distance) C4'-P energy: -81.636 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -98.962 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -978.029804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.029804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.607710 (E_RNA) where: Base-Base interactions energy: -664.804 where: short stacking energy: -274.808 Base-Backbone interact. energy: -4.064 local terms energy: -319.739663 where: bonds (distance) C4'-P energy: -63.100 bonds (distance) P-C4' energy: -79.191 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 10.578 (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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -869.827680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.827680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.990859 (E_RNA) where: Base-Base interactions energy: -558.176 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.612 local terms energy: -313.203019 where: bonds (distance) C4'-P energy: -72.740 bonds (distance) P-C4' energy: -81.815 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -32.588 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -675.113570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.113570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.793638 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.921 local terms energy: -261.088961 where: bonds (distance) C4'-P energy: -62.855 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1565.886485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.886485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.677829 (E_RNA) where: Base-Base interactions energy: -1075.959 where: short stacking energy: -461.789 Base-Backbone interact. energy: -0.458 local terms energy: -497.260338 where: bonds (distance) C4'-P energy: -93.827 bonds (distance) P-C4' energy: -90.667 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -139.904 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1541.831216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.831216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.292059 (E_RNA) where: Base-Base interactions energy: -1066.358 where: short stacking energy: -463.555 Base-Backbone interact. energy: -0.797 local terms energy: -476.137298 where: bonds (distance) C4'-P energy: -90.863 bonds (distance) P-C4' energy: -87.258 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -57.272 tors. eta vs tors. theta energy: -135.725 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: 102 Temperature: 1.000000 Total energy: -1450.545385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.545385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.066448 (E_RNA) where: Base-Base interactions energy: -1009.023 where: short stacking energy: -413.834 Base-Backbone interact. energy: 2.753 local terms energy: -449.796480 where: bonds (distance) C4'-P energy: -85.683 bonds (distance) P-C4' energy: -85.392 flat angles C4'-P-C4' energy: -97.546 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -115.196 Dist. restrs. and SS energy: 5.521 (S_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: -1447.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.786928 (E_RNA) where: Base-Base interactions energy: -1017.464 where: short stacking energy: -416.143 Base-Backbone interact. energy: -1.946 local terms energy: -429.377187 where: bonds (distance) C4'-P energy: -81.193 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -117.020 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1350.594311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.594311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.506913 (E_RNA) where: Base-Base interactions energy: -933.550 where: short stacking energy: -382.382 Base-Backbone interact. energy: 0.088 local terms energy: -425.044703 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -86.027 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -112.112 Dist. restrs. and SS energy: 7.913 (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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1222.416838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.416838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.216529 (E_RNA) where: Base-Base interactions energy: -844.512 where: short stacking energy: -354.467 Base-Backbone interact. energy: -0.844 local terms energy: -381.860601 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -86.645 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -107.064 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1106.444762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.444762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.746936 (E_RNA) where: Base-Base interactions energy: -731.477 where: short stacking energy: -319.630 Base-Backbone interact. energy: -1.738 local terms energy: -380.531718 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -75.077 flat angles C4'-P-C4' energy: -81.667 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -951.333308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.333308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.129260 (E_RNA) where: Base-Base interactions energy: -653.103 where: short stacking energy: -265.723 Base-Backbone interact. energy: -0.776 local terms energy: -316.249972 where: bonds (distance) C4'-P energy: -82.936 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 18.796 (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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -866.896762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.896762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.287351 (E_RNA) where: Base-Base interactions energy: -553.006 where: short stacking energy: -238.486 Base-Backbone interact. energy: 5.914 local terms energy: -324.195448 where: bonds (distance) C4'-P energy: -82.977 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -684.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.330807 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -168.928 Base-Backbone interact. energy: -3.591 local terms energy: -283.181900 where: bonds (distance) C4'-P energy: -76.140 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 13.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1564.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.648398 (E_RNA) where: Base-Base interactions energy: -1077.732 where: short stacking energy: -452.244 Base-Backbone interact. energy: 5.063 local terms energy: -501.978844 where: bonds (distance) C4'-P energy: -96.171 bonds (distance) P-C4' energy: -101.724 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -135.558 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1536.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.942856 (E_RNA) where: Base-Base interactions energy: -1073.533 where: short stacking energy: -454.765 Base-Backbone interact. energy: -0.758 local terms energy: -464.651784 where: bonds (distance) C4'-P energy: -88.296 bonds (distance) P-C4' energy: -93.110 flat angles C4'-P-C4' energy: -99.237 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -131.885 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: 103 Temperature: 1.000000 Total energy: -1482.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.938692 (E_RNA) where: Base-Base interactions energy: -1055.766 where: short stacking energy: -435.433 Base-Backbone interact. energy: -1.529 local terms energy: -435.643330 where: bonds (distance) C4'-P energy: -80.284 bonds (distance) P-C4' energy: -87.863 flat angles C4'-P-C4' energy: -92.959 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1433.212022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.212022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.436982 (E_RNA) where: Base-Base interactions energy: -1007.344 where: short stacking energy: -420.293 Base-Backbone interact. energy: -4.343 local terms energy: -423.749508 where: bonds (distance) C4'-P energy: -77.932 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -87.116 flat angles P-C4'-P energy: -58.590 tors. eta vs tors. theta energy: -123.575 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1299.762180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.762180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.437807 (E_RNA) where: Base-Base interactions energy: -917.269 where: short stacking energy: -373.423 Base-Backbone interact. energy: -0.604 local terms energy: -384.565100 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -77.913 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1279.313205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.313205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.604783 (E_RNA) where: Base-Base interactions energy: -868.403 where: short stacking energy: -362.020 Base-Backbone interact. energy: -0.645 local terms energy: -414.556630 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -99.188 flat angles P-C4'-P energy: -66.590 tors. eta vs tors. theta energy: -99.378 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1120.245167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.245167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.715493 (E_RNA) where: Base-Base interactions energy: -756.228 where: short stacking energy: -304.115 Base-Backbone interact. energy: -1.210 local terms energy: -365.277157 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -86.032 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -68.379 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -951.335853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.335853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.594465 (E_RNA) where: Base-Base interactions energy: -614.384 where: short stacking energy: -266.103 Base-Backbone interact. energy: 1.780 local terms energy: -343.990563 where: bonds (distance) C4'-P energy: -76.643 bonds (distance) P-C4' energy: -88.843 flat angles C4'-P-C4' energy: -75.290 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 5.259 (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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -912.361532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.361532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.514255 (E_RNA) where: Base-Base interactions energy: -598.814 where: short stacking energy: -244.147 Base-Backbone interact. energy: -3.293 local terms energy: -320.407870 where: bonds (distance) C4'-P energy: -76.224 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 10.153 (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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -708.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.854645 (E_RNA) where: Base-Base interactions energy: -478.969 where: short stacking energy: -210.550 Base-Backbone interact. energy: -1.013 local terms energy: -239.872178 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 11.783 (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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1588.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.938888 (E_RNA) where: Base-Base interactions energy: -1097.868 where: short stacking energy: -468.906 Base-Backbone interact. energy: -2.239 local terms energy: -489.832053 where: bonds (distance) C4'-P energy: -78.843 bonds (distance) P-C4' energy: -91.533 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -70.976 tors. eta vs tors. theta energy: -142.413 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1548.686116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.686116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.762807 (E_RNA) where: Base-Base interactions energy: -1077.392 where: short stacking energy: -439.752 Base-Backbone interact. energy: -2.694 local terms energy: -479.676306 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -86.354 flat angles C4'-P-C4' energy: -106.634 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -134.499 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1467.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.481084 (E_RNA) where: Base-Base interactions energy: -1023.110 where: short stacking energy: -413.835 Base-Backbone interact. energy: -1.719 local terms energy: -452.651865 where: bonds (distance) C4'-P energy: -84.392 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -98.084 flat angles P-C4'-P energy: -69.447 tors. eta vs tors. theta energy: -126.091 Dist. restrs. and SS energy: 10.069 (S_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: 104 Temperature: 1.050000 Total energy: -1437.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.433327 (E_RNA) where: Base-Base interactions energy: -991.537 where: short stacking energy: -404.130 Base-Backbone interact. energy: -2.391 local terms energy: -444.504890 where: bonds (distance) C4'-P energy: -86.622 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -58.956 tors. eta vs tors. theta energy: -124.071 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1307.752370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.752370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.419791 (E_RNA) where: Base-Base interactions energy: -905.565 where: short stacking energy: -377.204 Base-Backbone interact. energy: 0.653 local terms energy: -409.508307 where: bonds (distance) C4'-P energy: -79.395 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -98.530 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -98.072 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1277.324073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.324073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.756574 (E_RNA) where: Base-Base interactions energy: -853.536 where: short stacking energy: -371.895 Base-Backbone interact. energy: -2.657 local terms energy: -426.563549 where: bonds (distance) C4'-P energy: -75.302 bonds (distance) P-C4' energy: -85.594 flat angles C4'-P-C4' energy: -99.404 flat angles P-C4'-P energy: -64.873 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1131.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.074971 (E_RNA) where: Base-Base interactions energy: -752.796 where: short stacking energy: -316.919 Base-Backbone interact. energy: -2.178 local terms energy: -382.100765 where: bonds (distance) C4'-P energy: -83.486 bonds (distance) P-C4' energy: -77.236 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 5.463 (S_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: 104 Temperature: 1.250000 Total energy: -959.222468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.222468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.371303 (E_RNA) where: Base-Base interactions energy: -622.688 where: short stacking energy: -267.769 Base-Backbone interact. energy: -0.369 local terms energy: -342.313869 where: bonds (distance) C4'-P energy: -77.016 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -824.921059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.921059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.863897 (E_RNA) where: Base-Base interactions energy: -537.112 where: short stacking energy: -228.363 Base-Backbone interact. energy: 3.338 local terms energy: -310.089693 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -81.140 flat angles C4'-P-C4' energy: -75.666 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 18.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -749.213194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.213194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.386488 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -197.742 Base-Backbone interact. energy: 5.514 local terms energy: -316.998248 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -90.401 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 9.173 (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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1613.635911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.635911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.776290 (E_RNA) where: Base-Base interactions energy: -1098.527 where: short stacking energy: -460.274 Base-Backbone interact. energy: -1.598 local terms energy: -514.651366 where: bonds (distance) C4'-P energy: -98.382 bonds (distance) P-C4' energy: -94.055 flat angles C4'-P-C4' energy: -109.298 flat angles P-C4'-P energy: -69.702 tors. eta vs tors. theta energy: -143.215 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: 105 Temperature: 0.950000 Total energy: -1546.765085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.765085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.005768 (E_RNA) where: Base-Base interactions energy: -1069.024 where: short stacking energy: -446.808 Base-Backbone interact. energy: -0.871 local terms energy: -488.111092 where: bonds (distance) C4'-P energy: -83.254 bonds (distance) P-C4' energy: -92.932 flat angles C4'-P-C4' energy: -105.815 flat angles P-C4'-P energy: -70.457 tors. eta vs tors. theta energy: -135.653 Dist. restrs. and SS energy: 11.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1462.511846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.511846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.199688 (E_RNA) where: Base-Base interactions energy: -1008.449 where: short stacking energy: -413.005 Base-Backbone interact. energy: 0.852 local terms energy: -463.602609 where: bonds (distance) C4'-P energy: -88.560 bonds (distance) P-C4' energy: -86.158 flat angles C4'-P-C4' energy: -102.983 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -124.664 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1430.886982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.886982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.367468 (E_RNA) where: Base-Base interactions energy: -990.615 where: short stacking energy: -415.042 Base-Backbone interact. energy: -2.085 local terms energy: -445.668048 where: bonds (distance) C4'-P energy: -80.451 bonds (distance) P-C4' energy: -90.675 flat angles C4'-P-C4' energy: -100.665 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -129.160 Dist. restrs. and SS energy: 7.480 (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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1270.671674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.671674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.300742 (E_RNA) where: Base-Base interactions energy: -864.107 where: short stacking energy: -354.819 Base-Backbone interact. energy: 3.072 local terms energy: -414.265747 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -83.974 flat angles C4'-P-C4' energy: -95.944 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -97.258 Dist. restrs. and SS energy: 4.629 (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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1255.346705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.346705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.748201 (E_RNA) where: Base-Base interactions energy: -860.787 where: short stacking energy: -358.017 Base-Backbone interact. energy: 1.713 local terms energy: -400.674237 where: bonds (distance) C4'-P energy: -73.489 bonds (distance) P-C4' energy: -93.088 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1125.677700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.707921 (E_RNA) where: Base-Base interactions energy: -777.764 where: short stacking energy: -313.092 Base-Backbone interact. energy: -1.056 local terms energy: -349.887686 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -85.390 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -56.450 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -917.843618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.843618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.061125 (E_RNA) where: Base-Base interactions energy: -605.931 where: short stacking energy: -252.529 Base-Backbone interact. energy: -1.929 local terms energy: -315.201233 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -74.896 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -806.802019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.802019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.875770 (E_RNA) where: Base-Base interactions energy: -515.541 where: short stacking energy: -216.502 Base-Backbone interact. energy: 1.952 local terms energy: -306.286996 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -777.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.221648 (E_RNA) where: Base-Base interactions energy: -498.448 where: short stacking energy: -225.606 Base-Backbone interact. energy: 3.528 local terms energy: -296.301232 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -81.619 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1613.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.412245 (E_RNA) where: Base-Base interactions energy: -1127.213 where: short stacking energy: -475.712 Base-Backbone interact. energy: -0.728 local terms energy: -488.471108 where: bonds (distance) C4'-P energy: -81.605 bonds (distance) P-C4' energy: -82.387 flat angles C4'-P-C4' energy: -105.081 flat angles P-C4'-P energy: -73.529 tors. eta vs tors. theta energy: -145.870 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1535.312869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.312869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.546587 (E_RNA) where: Base-Base interactions energy: -1069.447 where: short stacking energy: -458.043 Base-Backbone interact. energy: 0.519 local terms energy: -479.618493 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -110.456 flat angles P-C4'-P energy: -64.704 tors. eta vs tors. theta energy: -135.057 Dist. restrs. and SS energy: 13.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1470.652058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.652058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.211796 (E_RNA) where: Base-Base interactions energy: -1002.739 where: short stacking energy: -435.205 Base-Backbone interact. energy: -0.605 local terms energy: -477.868074 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -98.141 flat angles C4'-P-C4' energy: -99.135 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -128.169 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1406.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.634165 (E_RNA) where: Base-Base interactions energy: -973.109 where: short stacking energy: -396.443 Base-Backbone interact. energy: -3.210 local terms energy: -437.314786 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -90.372 flat angles C4'-P-C4' energy: -99.561 flat angles P-C4'-P energy: -55.356 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1279.739003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.739003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.421369 (E_RNA) where: Base-Base interactions energy: -889.420 where: short stacking energy: -363.381 Base-Backbone interact. energy: -2.520 local terms energy: -394.481387 where: bonds (distance) C4'-P energy: -70.562 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -96.691 Dist. restrs. and SS energy: 6.682 (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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1299.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.043700 (E_RNA) where: Base-Base interactions energy: -877.002 where: short stacking energy: -363.203 Base-Backbone interact. energy: -0.276 local terms energy: -427.765308 where: bonds (distance) C4'-P energy: -82.835 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -60.996 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1124.171042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.171042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.825885 (E_RNA) where: Base-Base interactions energy: -756.842 where: short stacking energy: -306.421 Base-Backbone interact. energy: -2.382 local terms energy: -369.602602 where: bonds (distance) C4'-P energy: -78.249 bonds (distance) P-C4' energy: -84.467 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -959.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.025137 (E_RNA) where: Base-Base interactions energy: -619.079 where: short stacking energy: -264.614 Base-Backbone interact. energy: 0.124 local terms energy: -348.070756 where: bonds (distance) C4'-P energy: -73.716 bonds (distance) P-C4' energy: -75.500 flat angles C4'-P-C4' energy: -83.546 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -849.867762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.867762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.811572 (E_RNA) where: Base-Base interactions energy: -565.515 where: short stacking energy: -228.315 Base-Backbone interact. energy: 0.564 local terms energy: -289.859894 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -77.351 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. 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: -747.965365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.965365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.359456 (E_RNA) where: Base-Base interactions energy: -467.621 where: short stacking energy: -215.627 Base-Backbone interact. energy: -3.409 local terms energy: -292.329915 where: bonds (distance) C4'-P energy: -67.066 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 15.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1602.024479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.024479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.254467 (E_RNA) where: Base-Base interactions energy: -1098.522 where: short stacking energy: -465.076 Base-Backbone interact. energy: 0.425 local terms energy: -506.157036 where: bonds (distance) C4'-P energy: -86.733 bonds (distance) P-C4' energy: -93.817 flat angles C4'-P-C4' energy: -108.425 flat angles P-C4'-P energy: -75.993 tors. eta vs tors. theta energy: -141.188 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1522.245383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.245383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.802199 (E_RNA) where: Base-Base interactions energy: -1049.891 where: short stacking energy: -436.277 Base-Backbone interact. energy: 2.281 local terms energy: -488.192298 where: bonds (distance) C4'-P energy: -96.654 bonds (distance) P-C4' energy: -90.535 flat angles C4'-P-C4' energy: -102.219 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -137.578 Dist. restrs. and SS energy: 13.557 (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: 107 Temperature: 1.000000 Total energy: -1477.781957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.781957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.249401 (E_RNA) where: Base-Base interactions energy: -1022.221 where: short stacking energy: -435.388 Base-Backbone interact. energy: -1.646 local terms energy: -463.382708 where: bonds (distance) C4'-P energy: -92.163 bonds (distance) P-C4' energy: -86.794 flat angles C4'-P-C4' energy: -101.242 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -118.159 Dist. restrs. and SS energy: 9.467 (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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1390.215858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.215858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.014888 (E_RNA) where: Base-Base interactions energy: -965.767 where: short stacking energy: -417.116 Base-Backbone interact. energy: -1.061 local terms energy: -430.186527 where: bonds (distance) C4'-P energy: -74.444 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -94.438 flat angles P-C4'-P energy: -70.268 tors. eta vs tors. theta energy: -118.339 Dist. restrs. and SS energy: 6.799 (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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1272.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.446259 (E_RNA) where: Base-Base interactions energy: -916.160 where: short stacking energy: -343.449 Base-Backbone interact. energy: 3.491 local terms energy: -367.777966 where: bonds (distance) C4'-P energy: -65.281 bonds (distance) P-C4' energy: -75.912 flat angles C4'-P-C4' energy: -83.639 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 8.423 (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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1270.863832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.863832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.479337 (E_RNA) where: Base-Base interactions energy: -867.943 where: short stacking energy: -361.686 Base-Backbone interact. energy: -0.366 local terms energy: -410.170375 where: bonds (distance) C4'-P energy: -85.619 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -94.001 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. 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: -1084.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.768917 (E_RNA) where: Base-Base interactions energy: -729.670 where: short stacking energy: -304.770 Base-Backbone interact. energy: 0.802 local terms energy: -358.900207 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -79.937 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -76.859 Dist. restrs. and SS energy: 3.758 (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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -921.563589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.563589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.351177 (E_RNA) where: Base-Base interactions energy: -598.372 where: short stacking energy: -263.402 Base-Backbone interact. energy: 0.885 local terms energy: -325.864539 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -50.894 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -826.896225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.896225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.835470 (E_RNA) where: Base-Base interactions energy: -562.369 where: short stacking energy: -238.390 Base-Backbone interact. energy: 2.103 local terms energy: -274.569501 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. 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: -690.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.719112 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -185.376 Base-Backbone interact. energy: 0.981 local terms energy: -274.439098 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -81.380 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1623.570425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.570425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.013831 (E_RNA) where: Base-Base interactions energy: -1103.499 where: short stacking energy: -472.702 Base-Backbone interact. energy: -2.279 local terms energy: -520.236435 where: bonds (distance) C4'-P energy: -99.175 bonds (distance) P-C4' energy: -99.099 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -77.365 tors. eta vs tors. theta energy: -141.133 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1525.158867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.158867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.086752 (E_RNA) where: Base-Base interactions energy: -1019.968 where: short stacking energy: -428.728 Base-Backbone interact. energy: -0.754 local terms energy: -514.364447 where: bonds (distance) C4'-P energy: -95.118 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -107.980 flat angles P-C4'-P energy: -75.783 tors. eta vs tors. theta energy: -133.259 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1452.670220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.670220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.777186 (E_RNA) where: Base-Base interactions energy: -1006.915 where: short stacking energy: -404.483 Base-Backbone interact. energy: -4.051 local terms energy: -447.811478 where: bonds (distance) C4'-P energy: -90.121 bonds (distance) P-C4' energy: -78.999 flat angles C4'-P-C4' energy: -102.025 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -114.634 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1408.843792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.843792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.707151 (E_RNA) where: Base-Base interactions energy: -962.655 where: short stacking energy: -392.897 Base-Backbone interact. energy: -2.861 local terms energy: -446.190325 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -96.349 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -116.882 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1319.837421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.837421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.161278 (E_RNA) where: Base-Base interactions energy: -904.854 where: short stacking energy: -357.390 Base-Backbone interact. energy: -4.491 local terms energy: -417.817079 where: bonds (distance) C4'-P energy: -74.928 bonds (distance) P-C4' energy: -87.121 flat angles C4'-P-C4' energy: -97.959 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1288.160080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.160080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.777838 (E_RNA) where: Base-Base interactions energy: -898.214 where: short stacking energy: -378.923 Base-Backbone interact. energy: 3.583 local terms energy: -409.147466 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -90.124 flat angles P-C4'-P energy: -61.413 tors. eta vs tors. theta energy: -108.892 Dist. restrs. and SS energy: 15.618 (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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -981.178625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.178625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.831680 (E_RNA) where: Base-Base interactions energy: -632.773 where: short stacking energy: -273.920 Base-Backbone interact. energy: 0.479 local terms energy: -351.538069 where: bonds (distance) C4'-P energy: -75.734 bonds (distance) P-C4' energy: -69.975 flat angles C4'-P-C4' energy: -85.669 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -66.081 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1026.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.266832 (E_RNA) where: Base-Base interactions energy: -710.471 where: short stacking energy: -282.972 Base-Backbone interact. energy: -1.625 local terms energy: -322.171549 where: bonds (distance) C4'-P energy: -64.766 bonds (distance) P-C4' energy: -77.302 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -859.803631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.803631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.463122 (E_RNA) where: Base-Base interactions energy: -549.855 where: short stacking energy: -252.580 Base-Backbone interact. energy: 0.227 local terms energy: -320.835480 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -77.983 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -56.533 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -695.604062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.604062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.312844 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.085 local terms energy: -319.125215 where: bonds (distance) C4'-P energy: -80.200 bonds (distance) P-C4' energy: -81.004 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1610.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.053555 (E_RNA) where: Base-Base interactions energy: -1108.451 where: short stacking energy: -456.470 Base-Backbone interact. energy: -3.878 local terms energy: -499.724090 where: bonds (distance) C4'-P energy: -89.116 bonds (distance) P-C4' energy: -90.881 flat angles C4'-P-C4' energy: -98.769 flat angles P-C4'-P energy: -77.458 tors. eta vs tors. theta energy: -143.500 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1554.886039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.886039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.304448 (E_RNA) where: Base-Base interactions energy: -1065.229 where: short stacking energy: -457.586 Base-Backbone interact. energy: -1.829 local terms energy: -499.246557 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -94.370 flat angles C4'-P-C4' energy: -109.302 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -139.550 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1462.767375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.767375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.316633 (E_RNA) where: Base-Base interactions energy: -1004.495 where: short stacking energy: -422.442 Base-Backbone interact. energy: -2.640 local terms energy: -464.181503 where: bonds (distance) C4'-P energy: -84.190 bonds (distance) P-C4' energy: -87.402 flat angles C4'-P-C4' energy: -98.600 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -121.856 Dist. restrs. and SS energy: 8.549 (S_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: 109 Temperature: 1.050000 Total energy: -1457.273772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.273772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.602538 (E_RNA) where: Base-Base interactions energy: -1008.545 where: short stacking energy: -425.283 Base-Backbone interact. energy: -0.832 local terms energy: -449.225576 where: bonds (distance) C4'-P energy: -94.378 bonds (distance) P-C4' energy: -79.225 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -124.802 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1326.887027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.887027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.448205 (E_RNA) where: Base-Base interactions energy: -900.910 where: short stacking energy: -371.546 Base-Backbone interact. energy: -0.530 local terms energy: -434.008871 where: bonds (distance) C4'-P energy: -79.431 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -92.460 flat angles P-C4'-P energy: -68.938 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1238.699351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.699351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.163075 (E_RNA) where: Base-Base interactions energy: -859.634 where: short stacking energy: -345.051 Base-Backbone interact. energy: -0.668 local terms energy: -390.861157 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -86.960 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: 12.464 (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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1019.156118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.032200 (E_RNA) where: Base-Base interactions energy: -696.564 where: short stacking energy: -320.116 Base-Backbone interact. energy: -1.592 local terms energy: -326.876419 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -79.202 flat angles C4'-P-C4' energy: -75.113 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 5.876 (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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1038.357032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.357032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.249476 (E_RNA) where: Base-Base interactions energy: -699.960 where: short stacking energy: -285.713 Base-Backbone interact. energy: -2.262 local terms energy: -342.027291 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -74.623 flat angles P-C4'-P energy: -59.726 tors. eta vs tors. theta energy: -68.529 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -812.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.321472 (E_RNA) where: Base-Base interactions energy: -521.581 where: short stacking energy: -221.319 Base-Backbone interact. energy: 0.356 local terms energy: -297.096475 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -73.020 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. 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: -752.159312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.159312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.349012 (E_RNA) where: Base-Base interactions energy: -463.073 where: short stacking energy: -204.757 Base-Backbone interact. energy: -5.631 local terms energy: -296.644489 where: bonds (distance) C4'-P energy: -75.256 bonds (distance) P-C4' energy: -77.778 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 13.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1625.800441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.800441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.711613 (E_RNA) where: Base-Base interactions energy: -1119.405 where: short stacking energy: -478.941 Base-Backbone interact. energy: 0.735 local terms energy: -508.041008 where: bonds (distance) C4'-P energy: -99.018 bonds (distance) P-C4' energy: -93.981 flat angles C4'-P-C4' energy: -106.446 flat angles P-C4'-P energy: -69.572 tors. eta vs tors. theta energy: -139.024 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1560.312779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.312779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.992065 (E_RNA) where: Base-Base interactions energy: -1084.214 where: short stacking energy: -463.375 Base-Backbone interact. energy: -0.495 local terms energy: -487.282279 where: bonds (distance) C4'-P energy: -91.784 bonds (distance) P-C4' energy: -87.294 flat angles C4'-P-C4' energy: -100.603 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -140.351 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1471.251855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.251855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.254240 (E_RNA) where: Base-Base interactions energy: -1016.624 where: short stacking energy: -433.004 Base-Backbone interact. energy: -1.522 local terms energy: -458.107998 where: bonds (distance) C4'-P energy: -85.480 bonds (distance) P-C4' energy: -94.097 flat angles C4'-P-C4' energy: -97.291 flat angles P-C4'-P energy: -61.141 tors. eta vs tors. theta energy: -120.099 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1440.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.599390 (E_RNA) where: Base-Base interactions energy: -986.338 where: short stacking energy: -405.406 Base-Backbone interact. energy: -4.013 local terms energy: -453.248349 where: bonds (distance) C4'-P energy: -92.822 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -96.774 flat angles P-C4'-P energy: -69.850 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1341.986205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.986205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.197225 (E_RNA) where: Base-Base interactions energy: -915.287 where: short stacking energy: -381.951 Base-Backbone interact. energy: -0.743 local terms energy: -431.166890 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -79.816 flat angles C4'-P-C4' energy: -101.313 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -110.285 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1235.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.247756 (E_RNA) where: Base-Base interactions energy: -859.271 where: short stacking energy: -348.397 Base-Backbone interact. energy: 4.850 local terms energy: -394.827170 where: bonds (distance) C4'-P energy: -81.197 bonds (distance) P-C4' energy: -74.574 flat angles C4'-P-C4' energy: -81.580 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 13.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1097.991852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.991852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.570210 (E_RNA) where: Base-Base interactions energy: -725.934 where: short stacking energy: -297.171 Base-Backbone interact. energy: -0.918 local terms energy: -375.717402 where: bonds (distance) C4'-P energy: -73.323 bonds (distance) P-C4' energy: -88.101 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -973.355839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.931603 (E_RNA) where: Base-Base interactions energy: -633.701 where: short stacking energy: -249.525 Base-Backbone interact. energy: 3.395 local terms energy: -348.624825 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -828.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.072330 (E_RNA) where: Base-Base interactions energy: -525.526 where: short stacking energy: -226.790 Base-Backbone interact. energy: 0.085 local terms energy: -306.631796 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -85.974 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -738.467967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.467967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.408974 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -194.493 Base-Backbone interact. energy: 0.078 local terms energy: -306.538031 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -70.324 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 21.941 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1620.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.663772 (E_RNA) where: Base-Base interactions energy: -1097.799 where: short stacking energy: -479.689 Base-Backbone interact. energy: -0.872 local terms energy: -522.992860 where: bonds (distance) C4'-P energy: -91.671 bonds (distance) P-C4' energy: -94.753 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -154.239 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1543.949467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.949467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.227754 (E_RNA) where: Base-Base interactions energy: -1072.197 where: short stacking energy: -449.419 Base-Backbone interact. energy: -1.131 local terms energy: -480.899909 where: bonds (distance) C4'-P energy: -100.036 bonds (distance) P-C4' energy: -85.773 flat angles C4'-P-C4' energy: -102.337 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -133.823 Dist. restrs. and SS energy: 10.278 (S_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: -1457.556170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.556170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.814144 (E_RNA) where: Base-Base interactions energy: -1015.600 where: short stacking energy: -412.677 Base-Backbone interact. energy: -5.390 local terms energy: -444.823665 where: bonds (distance) C4'-P energy: -80.448 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -89.302 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -122.488 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1415.965239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.965239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.489689 (E_RNA) where: Base-Base interactions energy: -966.822 where: short stacking energy: -385.133 Base-Backbone interact. energy: -2.104 local terms energy: -449.563728 where: bonds (distance) C4'-P energy: -87.653 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -91.532 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: -117.299 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1313.785872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.785872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.354777 (E_RNA) where: Base-Base interactions energy: -894.618 where: short stacking energy: -379.237 Base-Backbone interact. energy: -2.477 local terms energy: -422.259163 where: bonds (distance) C4'-P energy: -80.283 bonds (distance) P-C4' energy: -83.778 flat angles C4'-P-C4' energy: -87.273 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -116.333 Dist. restrs. and SS energy: 5.569 (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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1214.601013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.601013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.229239 (E_RNA) where: Base-Base interactions energy: -852.923 where: short stacking energy: -328.728 Base-Backbone interact. energy: -2.412 local terms energy: -370.894985 where: bonds (distance) C4'-P energy: -72.388 bonds (distance) P-C4' energy: -73.339 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -52.316 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: 11.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1097.880678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.880678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.328924 (E_RNA) where: Base-Base interactions energy: -758.728 where: short stacking energy: -298.663 Base-Backbone interact. energy: 1.940 local terms energy: -345.540260 where: bonds (distance) C4'-P energy: -69.766 bonds (distance) P-C4' energy: -73.598 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -76.806 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -926.540112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.540112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.541439 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -260.150 Base-Backbone interact. energy: -1.099 local terms energy: -336.035697 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -77.339 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -795.971415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.971415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.668341 (E_RNA) where: Base-Base interactions energy: -487.635 where: short stacking energy: -244.126 Base-Backbone interact. energy: 4.110 local terms energy: -317.143447 where: bonds (distance) C4'-P energy: -79.407 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 4.697 (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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -732.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.951976 (E_RNA) where: Base-Base interactions energy: -459.699 where: short stacking energy: -208.597 Base-Backbone interact. energy: 0.601 local terms energy: -281.854074 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -76.972 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 7.955 (S_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: 112 Temperature: 0.900000 Total energy: -1608.490634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.490634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.107090 (E_RNA) where: Base-Base interactions energy: -1104.089 where: short stacking energy: -450.894 Base-Backbone interact. energy: -1.324 local terms energy: -504.694038 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -99.058 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -136.713 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1531.403581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.403581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.580636 (E_RNA) where: Base-Base interactions energy: -1057.387 where: short stacking energy: -449.552 Base-Backbone interact. energy: -1.792 local terms energy: -482.401891 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -84.432 flat angles C4'-P-C4' energy: -106.671 flat angles P-C4'-P energy: -71.404 tors. eta vs tors. theta energy: -137.493 Dist. restrs. and SS energy: 10.177 (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: 112 Temperature: 1.000000 Total energy: -1473.105492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.105492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.221829 (E_RNA) where: Base-Base interactions energy: -1023.644 where: short stacking energy: -411.180 Base-Backbone interact. energy: -1.548 local terms energy: -455.030151 where: bonds (distance) C4'-P energy: -93.045 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -120.465 Dist. restrs. and SS energy: 7.116 (S_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: -1440.506644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.506644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.342972 (E_RNA) where: Base-Base interactions energy: -1008.358 where: short stacking energy: -420.038 Base-Backbone interact. energy: 0.732 local terms energy: -434.716485 where: bonds (distance) C4'-P energy: -76.668 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -94.996 flat angles P-C4'-P energy: -67.111 tors. eta vs tors. theta energy: -121.291 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1367.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.008435 (E_RNA) where: Base-Base interactions energy: -923.412 where: short stacking energy: -407.556 Base-Backbone interact. energy: -3.738 local terms energy: -447.858960 where: bonds (distance) C4'-P energy: -87.226 bonds (distance) P-C4' energy: -87.537 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 7.883 (S_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: -1191.895847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.895847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.098153 (E_RNA) where: Base-Base interactions energy: -831.069 where: short stacking energy: -343.790 Base-Backbone interact. energy: -3.481 local terms energy: -370.548077 where: bonds (distance) C4'-P energy: -68.988 bonds (distance) P-C4' energy: -82.057 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -82.016 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. 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: -1090.082392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.082392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.080949 (E_RNA) where: Base-Base interactions energy: -729.164 where: short stacking energy: -297.464 Base-Backbone interact. energy: -4.289 local terms energy: -360.627715 where: bonds (distance) C4'-P energy: -83.422 bonds (distance) P-C4' energy: -78.347 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -77.393 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1005.218043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.218043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.307400 (E_RNA) where: Base-Base interactions energy: -683.118 where: short stacking energy: -278.147 Base-Backbone interact. energy: -1.277 local terms energy: -322.913182 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -85.564 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -63.572 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -726.262437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.945709 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -195.042 Base-Backbone interact. energy: -2.723 local terms energy: -299.723262 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 8.683 (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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -766.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.354392 (E_RNA) where: Base-Base interactions energy: -484.610 where: short stacking energy: -197.692 Base-Backbone interact. energy: 0.379 local terms energy: -290.123318 where: bonds (distance) C4'-P energy: -66.663 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -68.199 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 8.123 (S_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: 113 Temperature: 0.900000 Total energy: -1588.381826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.381826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.998783 (E_RNA) where: Base-Base interactions energy: -1087.306 where: short stacking energy: -454.151 Base-Backbone interact. energy: -0.758 local terms energy: -501.934680 where: bonds (distance) C4'-P energy: -90.946 bonds (distance) P-C4' energy: -89.879 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -138.394 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1545.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.000578 (E_RNA) where: Base-Base interactions energy: -1070.414 where: short stacking energy: -428.211 Base-Backbone interact. energy: -3.363 local terms energy: -483.223546 where: bonds (distance) C4'-P energy: -83.765 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -100.114 flat angles P-C4'-P energy: -84.669 tors. eta vs tors. theta energy: -134.314 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1499.946149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.946149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.419163 (E_RNA) where: Base-Base interactions energy: -1021.546 where: short stacking energy: -434.626 Base-Backbone interact. energy: -1.811 local terms energy: -485.062008 where: bonds (distance) C4'-P energy: -91.455 bonds (distance) P-C4' energy: -88.397 flat angles C4'-P-C4' energy: -103.004 flat angles P-C4'-P energy: -71.127 tors. eta vs tors. theta energy: -131.080 Dist. restrs. and SS energy: 8.473 (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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1456.869679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.869679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.911801 (E_RNA) where: Base-Base interactions energy: -1020.418 where: short stacking energy: -422.436 Base-Backbone interact. energy: 0.909 local terms energy: -438.401924 where: bonds (distance) C4'-P energy: -79.008 bonds (distance) P-C4' energy: -82.473 flat angles C4'-P-C4' energy: -97.907 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -119.467 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1316.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.438909 (E_RNA) where: Base-Base interactions energy: -911.236 where: short stacking energy: -388.529 Base-Backbone interact. energy: -1.399 local terms energy: -408.804556 where: bonds (distance) C4'-P energy: -74.269 bonds (distance) P-C4' energy: -80.006 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -110.112 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1213.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.429822 (E_RNA) where: Base-Base interactions energy: -843.409 where: short stacking energy: -348.218 Base-Backbone interact. energy: 1.795 local terms energy: -388.815626 where: bonds (distance) C4'-P energy: -76.242 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -98.202 Dist. restrs. and SS energy: 16.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1087.439945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.439945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.511171 (E_RNA) where: Base-Base interactions energy: -710.291 where: short stacking energy: -301.797 Base-Backbone interact. energy: -2.783 local terms energy: -381.437433 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -87.404 flat angles C4'-P-C4' energy: -89.932 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1032.238379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.238379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.953182 (E_RNA) where: Base-Base interactions energy: -718.192 where: short stacking energy: -319.295 Base-Backbone interact. energy: -1.871 local terms energy: -317.890551 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -76.018 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -772.709109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.709109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.632235 (E_RNA) where: Base-Base interactions energy: -468.545 where: short stacking energy: -201.152 Base-Backbone interact. energy: 2.561 local terms energy: -313.648549 where: bonds (distance) C4'-P energy: -73.289 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -767.471460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.471460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.476104 (E_RNA) where: Base-Base interactions energy: -500.971 where: short stacking energy: -229.919 Base-Backbone interact. energy: -1.491 local terms energy: -275.014045 where: bonds (distance) C4'-P energy: -69.483 bonds (distance) P-C4' energy: -73.369 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 10.005 (S_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: 114 Temperature: 0.900000 Total energy: -1613.635593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.635593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.034260 (E_RNA) where: Base-Base interactions energy: -1111.629 where: short stacking energy: -467.327 Base-Backbone interact. energy: 1.478 local terms energy: -505.882999 where: bonds (distance) C4'-P energy: -89.583 bonds (distance) P-C4' energy: -98.399 flat angles C4'-P-C4' energy: -102.726 flat angles P-C4'-P energy: -75.317 tors. eta vs tors. theta energy: -139.857 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1542.205993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.205993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.814900 (E_RNA) where: Base-Base interactions energy: -1081.253 where: short stacking energy: -451.360 Base-Backbone interact. energy: -2.676 local terms energy: -469.886506 where: bonds (distance) C4'-P energy: -88.133 bonds (distance) P-C4' energy: -91.807 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -139.102 Dist. restrs. and SS energy: 11.609 (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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1506.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.518055 (E_RNA) where: Base-Base interactions energy: -1046.813 where: short stacking energy: -441.056 Base-Backbone interact. energy: 3.203 local terms energy: -470.908029 where: bonds (distance) C4'-P energy: -92.995 bonds (distance) P-C4' energy: -71.310 flat angles C4'-P-C4' energy: -106.588 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -131.071 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1448.177110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.177110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.646326 (E_RNA) where: Base-Base interactions energy: -997.167 where: short stacking energy: -405.628 Base-Backbone interact. energy: -0.032 local terms energy: -452.446598 where: bonds (distance) C4'-P energy: -84.640 bonds (distance) P-C4' energy: -62.473 flat angles C4'-P-C4' energy: -104.811 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -125.127 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1315.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.325242 (E_RNA) where: Base-Base interactions energy: -895.381 where: short stacking energy: -389.914 Base-Backbone interact. energy: 0.351 local terms energy: -426.295103 where: bonds (distance) C4'-P energy: -77.002 bonds (distance) P-C4' energy: -82.449 flat angles C4'-P-C4' energy: -89.675 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -117.780 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1180.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.950862 (E_RNA) where: Base-Base interactions energy: -808.328 where: short stacking energy: -322.774 Base-Backbone interact. energy: 1.748 local terms energy: -385.370255 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: 11.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1169.685178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.685178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.111672 (E_RNA) where: Base-Base interactions energy: -797.923 where: short stacking energy: -334.120 Base-Backbone interact. energy: -0.564 local terms energy: -376.624034 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -81.698 flat angles C4'-P-C4' energy: -78.704 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 5.426 (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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -929.475383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.475383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.878633 (E_RNA) where: Base-Base interactions energy: -607.297 where: short stacking energy: -266.578 Base-Backbone interact. energy: -0.327 local terms energy: -334.254782 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -81.033 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 12.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -749.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.999201 (E_RNA) where: Base-Base interactions energy: -478.007 where: short stacking energy: -208.986 Base-Backbone interact. energy: -1.976 local terms energy: -278.016739 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -759.073135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.073135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.439324 (E_RNA) where: Base-Base interactions energy: -483.413 where: short stacking energy: -219.601 Base-Backbone interact. energy: -3.742 local terms energy: -283.283678 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -74.588 flat angles C4'-P-C4' energy: -66.063 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 11.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1599.145485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.145485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.294902 (E_RNA) where: Base-Base interactions energy: -1091.630 where: short stacking energy: -451.277 Base-Backbone interact. energy: -1.534 local terms energy: -507.130640 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -90.278 flat angles C4'-P-C4' energy: -107.020 flat angles P-C4'-P energy: -77.578 tors. eta vs tors. theta energy: -143.373 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1571.756093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.756093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.900051 (E_RNA) where: Base-Base interactions energy: -1103.247 where: short stacking energy: -457.521 Base-Backbone interact. energy: -2.013 local terms energy: -479.640476 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -73.398 tors. eta vs tors. theta energy: -136.049 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1533.009885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.009885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.927156 (E_RNA) where: Base-Base interactions energy: -1071.744 where: short stacking energy: -445.094 Base-Backbone interact. energy: -1.792 local terms energy: -465.391638 where: bonds (distance) C4'-P energy: -91.907 bonds (distance) P-C4' energy: -92.777 flat angles C4'-P-C4' energy: -94.303 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -126.455 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1463.308361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.308361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.365392 (E_RNA) where: Base-Base interactions energy: -1016.234 where: short stacking energy: -425.463 Base-Backbone interact. energy: -1.124 local terms energy: -448.007388 where: bonds (distance) C4'-P energy: -75.722 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -90.093 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -135.252 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1336.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.922515 (E_RNA) where: Base-Base interactions energy: -910.030 where: short stacking energy: -402.921 Base-Backbone interact. energy: -1.244 local terms energy: -433.648462 where: bonds (distance) C4'-P energy: -87.527 bonds (distance) P-C4' energy: -84.479 flat angles C4'-P-C4' energy: -88.994 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -111.889 Dist. restrs. and SS energy: 8.844 (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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1178.749641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.749641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.899216 (E_RNA) where: Base-Base interactions energy: -790.245 where: short stacking energy: -335.948 Base-Backbone interact. energy: -2.781 local terms energy: -389.872562 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -87.272 flat angles C4'-P-C4' energy: -86.815 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -90.341 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1128.972619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.972619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.399919 (E_RNA) where: Base-Base interactions energy: -795.871 where: short stacking energy: -307.515 Base-Backbone interact. energy: 1.692 local terms energy: -350.220939 where: bonds (distance) C4'-P energy: -74.759 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -78.111 flat angles P-C4'-P energy: -49.904 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 15.427 (S_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: 115 Temperature: 1.250000 Total energy: -879.846919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.846919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.633837 (E_RNA) where: Base-Base interactions energy: -570.991 where: short stacking energy: -243.704 Base-Backbone interact. energy: -2.065 local terms energy: -310.577248 where: bonds (distance) C4'-P energy: -71.794 bonds (distance) P-C4' energy: -90.714 flat angles C4'-P-C4' energy: -89.471 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -34.250 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -742.354062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.354062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.120162 (E_RNA) where: Base-Base interactions energy: -462.893 where: short stacking energy: -219.740 Base-Backbone interact. energy: 4.389 local terms energy: -295.616140 where: bonds (distance) C4'-P energy: -70.667 bonds (distance) P-C4' energy: -76.010 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 11.766 (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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -696.630979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.630979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.471137 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -216.945 Base-Backbone interact. energy: 6.004 local terms energy: -274.998190 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 20.840 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1598.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.001783 (E_RNA) where: Base-Base interactions energy: -1090.855 where: short stacking energy: -440.755 Base-Backbone interact. energy: -2.367 local terms energy: -508.779841 where: bonds (distance) C4'-P energy: -91.560 bonds (distance) P-C4' energy: -98.184 flat angles C4'-P-C4' energy: -98.495 flat angles P-C4'-P energy: -76.126 tors. eta vs tors. theta energy: -144.416 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1567.812516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.812516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.395021 (E_RNA) where: Base-Base interactions energy: -1114.036 where: short stacking energy: -453.991 Base-Backbone interact. energy: 4.667 local terms energy: -471.026160 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -94.369 flat angles C4'-P-C4' energy: -92.889 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -143.089 Dist. restrs. and SS energy: 12.583 (S_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: -1489.395546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.395546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.774181 (E_RNA) where: Base-Base interactions energy: -1025.297 where: short stacking energy: -411.298 Base-Backbone interact. energy: -2.497 local terms energy: -469.980263 where: bonds (distance) C4'-P energy: -93.390 bonds (distance) P-C4' energy: -82.038 flat angles C4'-P-C4' energy: -96.154 flat angles P-C4'-P energy: -77.273 tors. eta vs tors. theta energy: -121.125 Dist. restrs. and SS energy: 8.379 (S_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: -1439.151852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.151852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.608852 (E_RNA) where: Base-Base interactions energy: -966.860 where: short stacking energy: -401.014 Base-Backbone interact. energy: -1.808 local terms energy: -472.940911 where: bonds (distance) C4'-P energy: -79.007 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -76.665 tors. eta vs tors. theta energy: -121.199 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1336.423823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.423823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.360158 (E_RNA) where: Base-Base interactions energy: -919.878 where: short stacking energy: -367.582 Base-Backbone interact. energy: -0.216 local terms energy: -423.266954 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -99.081 flat angles P-C4'-P energy: -76.866 tors. eta vs tors. theta energy: -102.562 Dist. restrs. and SS energy: 6.936 (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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1137.768095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.768095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.858394 (E_RNA) where: Base-Base interactions energy: -795.647 where: short stacking energy: -311.539 Base-Backbone interact. energy: -1.775 local terms energy: -342.436319 where: bonds (distance) C4'-P energy: -63.859 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1078.344969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.344969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.882670 (E_RNA) where: Base-Base interactions energy: -724.155 where: short stacking energy: -286.835 Base-Backbone interact. energy: -1.495 local terms energy: -375.232065 where: bonds (distance) C4'-P energy: -79.139 bonds (distance) P-C4' energy: -78.865 flat angles C4'-P-C4' energy: -92.258 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 22.538 (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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -954.090844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.090844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.644961 (E_RNA) where: Base-Base interactions energy: -643.724 where: short stacking energy: -269.892 Base-Backbone interact. energy: -0.117 local terms energy: -316.803882 where: bonds (distance) C4'-P energy: -68.128 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: 6.554 (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: 116 Temperature: 1.300000 Total energy: -767.619915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.619915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.276138 (E_RNA) where: Base-Base interactions energy: -473.148 where: short stacking energy: -212.501 Base-Backbone interact. energy: 4.201 local terms energy: -316.328461 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -82.981 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -693.969056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.823837 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.023 local terms energy: -274.439587 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -74.719 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1592.219062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.219062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.223078 (E_RNA) where: Base-Base interactions energy: -1091.885 where: short stacking energy: -449.360 Base-Backbone interact. energy: -3.510 local terms energy: -498.827288 where: bonds (distance) C4'-P energy: -99.414 bonds (distance) P-C4' energy: -88.311 flat angles C4'-P-C4' energy: -102.259 flat angles P-C4'-P energy: -74.184 tors. eta vs tors. theta energy: -134.660 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1534.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.994378 (E_RNA) where: Base-Base interactions energy: -1058.313 where: short stacking energy: -458.151 Base-Backbone interact. energy: 3.079 local terms energy: -491.760363 where: bonds (distance) C4'-P energy: -84.014 bonds (distance) P-C4' energy: -96.574 flat angles C4'-P-C4' energy: -110.572 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -143.932 Dist. restrs. and SS energy: 12.576 (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: 117 Temperature: 1.000000 Total energy: -1505.170971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.170971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.825216 (E_RNA) where: Base-Base interactions energy: -1042.900 where: short stacking energy: -429.302 Base-Backbone interact. energy: -1.677 local terms energy: -467.248642 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -98.702 flat angles C4'-P-C4' energy: -93.805 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -131.617 Dist. restrs. and SS energy: 6.654 (S_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: 117 Temperature: 1.050000 Total energy: -1448.357705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.357705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.913584 (E_RNA) where: Base-Base interactions energy: -997.217 where: short stacking energy: -410.010 Base-Backbone interact. energy: -1.464 local terms energy: -452.233312 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -102.145 flat angles P-C4'-P energy: -63.886 tors. eta vs tors. theta energy: -123.072 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1383.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.852406 (E_RNA) where: Base-Base interactions energy: -970.031 where: short stacking energy: -374.243 Base-Backbone interact. energy: -1.962 local terms energy: -417.859024 where: bonds (distance) C4'-P energy: -79.133 bonds (distance) P-C4' energy: -79.693 flat angles C4'-P-C4' energy: -94.188 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -118.344 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1225.567482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.075902 (E_RNA) where: Base-Base interactions energy: -822.456 where: short stacking energy: -331.097 Base-Backbone interact. energy: -2.836 local terms energy: -402.784366 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -62.509 tors. eta vs tors. theta energy: -97.007 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1113.153345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.153345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.188342 (E_RNA) where: Base-Base interactions energy: -762.635 where: short stacking energy: -337.808 Base-Backbone interact. energy: -1.478 local terms energy: -371.074703 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -84.209 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: 22.035 (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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -977.862020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.862020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.844646 (E_RNA) where: Base-Base interactions energy: -632.551 where: short stacking energy: -274.055 Base-Backbone interact. energy: 0.127 local terms energy: -357.420986 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -83.360 flat angles C4'-P-C4' energy: -95.319 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -806.374787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.374787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.618480 (E_RNA) where: Base-Base interactions energy: -511.901 where: short stacking energy: -195.907 Base-Backbone interact. energy: 2.694 local terms energy: -315.411669 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -86.397 flat angles C4'-P-C4' energy: -86.574 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 18.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -683.578884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.256158 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -200.793 Base-Backbone interact. energy: -0.783 local terms energy: -277.354506 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1568.252929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.252929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.695631 (E_RNA) where: Base-Base interactions energy: -1067.127 where: short stacking energy: -455.192 Base-Backbone interact. energy: -2.955 local terms energy: -501.613793 where: bonds (distance) C4'-P energy: -97.697 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -110.019 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -141.376 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1555.678862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.071302 (E_RNA) where: Base-Base interactions energy: -1074.186 where: short stacking energy: -470.509 Base-Backbone interact. energy: 0.955 local terms energy: -492.840561 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -89.043 flat angles C4'-P-C4' energy: -103.367 flat angles P-C4'-P energy: -76.872 tors. eta vs tors. theta energy: -141.480 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1496.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.564540 (E_RNA) where: Base-Base interactions energy: -1034.923 where: short stacking energy: -417.017 Base-Backbone interact. energy: -1.479 local terms energy: -465.162188 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -85.237 flat angles C4'-P-C4' energy: -102.189 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -134.577 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1444.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.893109 (E_RNA) where: Base-Base interactions energy: -996.657 where: short stacking energy: -418.400 Base-Backbone interact. energy: -3.652 local terms energy: -446.584483 where: bonds (distance) C4'-P energy: -69.475 bonds (distance) P-C4' energy: -89.083 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -64.584 tors. eta vs tors. theta energy: -129.446 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1363.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.735993 (E_RNA) where: Base-Base interactions energy: -939.394 where: short stacking energy: -364.920 Base-Backbone interact. energy: -3.933 local terms energy: -424.409549 where: bonds (distance) C4'-P energy: -87.777 bonds (distance) P-C4' energy: -79.669 flat angles C4'-P-C4' energy: -93.097 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -105.186 Dist. restrs. and SS energy: 4.670 (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: 118 Temperature: 1.150000 Total energy: -1187.831880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.831880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.879292 (E_RNA) where: Base-Base interactions energy: -803.664 where: short stacking energy: -347.230 Base-Backbone interact. energy: 0.488 local terms energy: -388.703680 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -70.122 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1088.741525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.741525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.935233 (E_RNA) where: Base-Base interactions energy: -765.029 where: short stacking energy: -302.039 Base-Backbone interact. energy: 2.698 local terms energy: -340.603466 where: bonds (distance) C4'-P energy: -79.442 bonds (distance) P-C4' energy: -71.343 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 14.194 (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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -950.455346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.455346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.623877 (E_RNA) where: Base-Base interactions energy: -634.698 where: short stacking energy: -263.004 Base-Backbone interact. energy: -2.304 local terms energy: -319.621290 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -54.217 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -815.130976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.130976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.814321 (E_RNA) where: Base-Base interactions energy: -511.804 where: short stacking energy: -227.597 Base-Backbone interact. energy: -4.100 local terms energy: -309.910417 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -77.173 flat angles C4'-P-C4' energy: -74.784 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 10.683 (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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -617.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.996468 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.703 local terms energy: -279.529659 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -76.162 flat angles C4'-P-C4' energy: -82.039 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 26.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1595.606347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.606347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.881855 (E_RNA) where: Base-Base interactions energy: -1083.392 where: short stacking energy: -456.642 Base-Backbone interact. energy: -1.815 local terms energy: -514.674559 where: bonds (distance) C4'-P energy: -93.781 bonds (distance) P-C4' energy: -101.029 flat angles C4'-P-C4' energy: -112.519 flat angles P-C4'-P energy: -67.411 tors. eta vs tors. theta energy: -139.934 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1551.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.960200 (E_RNA) where: Base-Base interactions energy: -1069.672 where: short stacking energy: -452.538 Base-Backbone interact. energy: -2.229 local terms energy: -488.058827 where: bonds (distance) C4'-P energy: -94.103 bonds (distance) P-C4' energy: -81.704 flat angles C4'-P-C4' energy: -108.698 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -138.487 Dist. restrs. and SS energy: 8.899 (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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1512.335982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.335982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.394283 (E_RNA) where: Base-Base interactions energy: -1050.009 where: short stacking energy: -420.920 Base-Backbone interact. energy: -0.018 local terms energy: -468.368025 where: bonds (distance) C4'-P energy: -76.299 bonds (distance) P-C4' energy: -88.382 flat angles C4'-P-C4' energy: -103.858 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -127.782 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1443.679971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.679971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.192948 (E_RNA) where: Base-Base interactions energy: -1017.907 where: short stacking energy: -408.797 Base-Backbone interact. energy: -1.343 local terms energy: -426.943258 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -91.227 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -126.244 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1367.612762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.612762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.130916 (E_RNA) where: Base-Base interactions energy: -944.391 where: short stacking energy: -381.906 Base-Backbone interact. energy: 0.033 local terms energy: -429.772135 where: bonds (distance) C4'-P energy: -82.219 bonds (distance) P-C4' energy: -89.041 flat angles C4'-P-C4' energy: -94.372 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -112.971 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1176.948810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.948810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.734532 (E_RNA) where: Base-Base interactions energy: -798.207 where: short stacking energy: -335.522 Base-Backbone interact. energy: -0.194 local terms energy: -388.333346 where: bonds (distance) C4'-P energy: -76.126 bonds (distance) P-C4' energy: -83.930 flat angles C4'-P-C4' energy: -90.974 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1097.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.356511 (E_RNA) where: Base-Base interactions energy: -751.164 where: short stacking energy: -280.017 Base-Backbone interact. energy: -2.162 local terms energy: -361.030943 where: bonds (distance) C4'-P energy: -72.684 bonds (distance) P-C4' energy: -82.529 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 17.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -956.663335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.663335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.401538 (E_RNA) where: Base-Base interactions energy: -630.058 where: short stacking energy: -271.807 Base-Backbone interact. energy: 2.890 local terms energy: -331.233825 where: bonds (distance) C4'-P energy: -78.466 bonds (distance) P-C4' energy: -80.236 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -63.488 tors. eta vs tors. theta energy: -49.353 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -778.741516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.741516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.956587 (E_RNA) where: Base-Base interactions energy: -486.310 where: short stacking energy: -211.370 Base-Backbone interact. energy: -0.732 local terms energy: -298.914601 where: bonds (distance) C4'-P energy: -73.855 bonds (distance) P-C4' energy: -76.784 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -611.255962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.136738 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -162.782 Base-Backbone interact. energy: -2.738 local terms energy: -293.950991 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -86.204 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 27.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1574.229334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.229334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.467649 (E_RNA) where: Base-Base interactions energy: -1080.393 where: short stacking energy: -449.068 Base-Backbone interact. energy: -5.196 local terms energy: -491.879304 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -93.225 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -63.677 tors. eta vs tors. theta energy: -140.583 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1546.036474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.036474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.188742 (E_RNA) where: Base-Base interactions energy: -1073.660 where: short stacking energy: -441.073 Base-Backbone interact. energy: 2.831 local terms energy: -484.359569 where: bonds (distance) C4'-P energy: -90.483 bonds (distance) P-C4' energy: -93.373 flat angles C4'-P-C4' energy: -102.329 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -133.149 Dist. restrs. and SS energy: 9.152 (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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1517.555182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.555182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.248210 (E_RNA) where: Base-Base interactions energy: -1056.045 where: short stacking energy: -430.944 Base-Backbone interact. energy: -2.158 local terms energy: -465.045243 where: bonds (distance) C4'-P energy: -78.175 bonds (distance) P-C4' energy: -92.323 flat angles C4'-P-C4' energy: -93.973 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -136.710 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1461.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.374479 (E_RNA) where: Base-Base interactions energy: -1000.182 where: short stacking energy: -410.197 Base-Backbone interact. energy: 0.848 local terms energy: -464.039544 where: bonds (distance) C4'-P energy: -83.485 bonds (distance) P-C4' energy: -92.917 flat angles C4'-P-C4' energy: -97.353 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -129.609 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1373.949831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.949831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.215440 (E_RNA) where: Base-Base interactions energy: -968.368 where: short stacking energy: -388.331 Base-Backbone interact. energy: -2.295 local terms energy: -407.551580 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -82.842 flat angles P-C4'-P energy: -71.127 tors. eta vs tors. theta energy: -107.329 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1247.140680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.140680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.458053 (E_RNA) where: Base-Base interactions energy: -839.968 where: short stacking energy: -345.947 Base-Backbone interact. energy: -2.506 local terms energy: -409.984215 where: bonds (distance) C4'-P energy: -75.985 bonds (distance) P-C4' energy: -89.362 flat angles C4'-P-C4' energy: -86.583 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -98.582 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1136.916948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.916948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.194847 (E_RNA) where: Base-Base interactions energy: -782.447 where: short stacking energy: -332.651 Base-Backbone interact. energy: 1.297 local terms energy: -383.044151 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -88.770 Dist. restrs. and SS energy: 27.278 (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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -976.020668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.020668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.815877 (E_RNA) where: Base-Base interactions energy: -632.970 where: short stacking energy: -275.098 Base-Backbone interact. energy: -1.464 local terms energy: -347.381209 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -87.614 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 5.795 (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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -769.437387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.437387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.089261 (E_RNA) where: Base-Base interactions energy: -481.427 where: short stacking energy: -205.944 Base-Backbone interact. energy: 0.274 local terms energy: -291.936452 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -610.799541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.590999 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -198.522 Base-Backbone interact. energy: -2.143 local terms energy: -276.699467 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -74.446 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 25.791 (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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1578.513182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.513182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.080540 (E_RNA) where: Base-Base interactions energy: -1085.059 where: short stacking energy: -441.778 Base-Backbone interact. energy: -2.972 local terms energy: -493.049170 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -90.740 flat angles C4'-P-C4' energy: -108.118 flat angles P-C4'-P energy: -67.087 tors. eta vs tors. theta energy: -147.104 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1539.760281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.760281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.660803 (E_RNA) where: Base-Base interactions energy: -1080.629 where: short stacking energy: -449.921 Base-Backbone interact. energy: 1.527 local terms energy: -470.557968 where: bonds (distance) C4'-P energy: -81.428 bonds (distance) P-C4' energy: -83.553 flat angles C4'-P-C4' energy: -100.994 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -132.093 Dist. restrs. and SS energy: 9.901 (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: 121 Temperature: 1.000000 Total energy: -1508.911619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.911619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.428960 (E_RNA) where: Base-Base interactions energy: -1042.327 where: short stacking energy: -440.575 Base-Backbone interact. energy: -2.257 local terms energy: -469.844658 where: bonds (distance) C4'-P energy: -86.762 bonds (distance) P-C4' energy: -79.414 flat angles C4'-P-C4' energy: -100.764 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -136.186 Dist. restrs. and SS energy: 5.517 (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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1468.251047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.251047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.696662 (E_RNA) where: Base-Base interactions energy: -1017.309 where: short stacking energy: -429.422 Base-Backbone interact. energy: -2.604 local terms energy: -449.783164 where: bonds (distance) C4'-P energy: -83.503 bonds (distance) P-C4' energy: -88.013 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -68.275 tors. eta vs tors. theta energy: -128.160 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1377.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.818099 (E_RNA) where: Base-Base interactions energy: -948.120 where: short stacking energy: -384.236 Base-Backbone interact. energy: 0.882 local terms energy: -433.580397 where: bonds (distance) C4'-P energy: -79.715 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -95.441 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -113.602 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1222.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.404183 (E_RNA) where: Base-Base interactions energy: -879.262 where: short stacking energy: -366.073 Base-Backbone interact. energy: 3.610 local terms energy: -357.752096 where: bonds (distance) C4'-P energy: -74.716 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -77.744 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -86.231 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1079.160855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.160855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.352202 (E_RNA) where: Base-Base interactions energy: -739.510 where: short stacking energy: -298.765 Base-Backbone interact. energy: -0.852 local terms energy: -347.990879 where: bonds (distance) C4'-P energy: -85.239 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -799.959699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.959699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.106361 (E_RNA) where: Base-Base interactions energy: -507.733 where: short stacking energy: -219.959 Base-Backbone interact. energy: 1.197 local terms energy: -300.569831 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -887.259460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.259460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.174171 (E_RNA) where: Base-Base interactions energy: -589.896 where: short stacking energy: -253.893 Base-Backbone interact. energy: 2.538 local terms energy: -309.815805 where: bonds (distance) C4'-P energy: -77.742 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -647.125014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.125014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004229 (E_RNA) where: Base-Base interactions energy: -369.522 where: short stacking energy: -161.860 Base-Backbone interact. energy: -4.549 local terms energy: -296.933395 where: bonds (distance) C4'-P energy: -74.789 bonds (distance) P-C4' energy: -81.034 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 23.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1588.212768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.212768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.328378 (E_RNA) where: Base-Base interactions energy: -1107.062 where: short stacking energy: -476.678 Base-Backbone interact. energy: -1.145 local terms energy: -485.120596 where: bonds (distance) C4'-P energy: -97.674 bonds (distance) P-C4' energy: -89.552 flat angles C4'-P-C4' energy: -99.565 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -136.890 Dist. restrs. and SS energy: 5.116 (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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1522.441245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.441245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.388457 (E_RNA) where: Base-Base interactions energy: -1060.719 where: short stacking energy: -442.658 Base-Backbone interact. energy: 0.234 local terms energy: -473.903307 where: bonds (distance) C4'-P energy: -86.336 bonds (distance) P-C4' energy: -95.725 flat angles C4'-P-C4' energy: -96.892 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -133.154 Dist. restrs. and SS energy: 11.947 (S_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: 122 Temperature: 1.000000 Total energy: -1498.365558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.365558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.584558 (E_RNA) where: Base-Base interactions energy: -1023.778 where: short stacking energy: -417.973 Base-Backbone interact. energy: -0.615 local terms energy: -479.191236 where: bonds (distance) C4'-P energy: -95.761 bonds (distance) P-C4' energy: -89.317 flat angles C4'-P-C4' energy: -106.980 flat angles P-C4'-P energy: -58.407 tors. eta vs tors. theta energy: -128.727 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1520.167894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.167894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.611637 (E_RNA) where: Base-Base interactions energy: -1074.877 where: short stacking energy: -444.941 Base-Backbone interact. energy: -1.945 local terms energy: -445.789345 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -96.384 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -129.824 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1358.797429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.797429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.546979 (E_RNA) where: Base-Base interactions energy: -927.415 where: short stacking energy: -385.972 Base-Backbone interact. energy: -3.080 local terms energy: -432.052391 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -104.228 flat angles P-C4'-P energy: -70.413 tors. eta vs tors. theta energy: -113.056 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1226.547975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.613830 (E_RNA) where: Base-Base interactions energy: -851.234 where: short stacking energy: -333.608 Base-Backbone interact. energy: -3.644 local terms energy: -381.736482 where: bonds (distance) C4'-P energy: -80.442 bonds (distance) P-C4' energy: -74.089 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1047.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.126126 (E_RNA) where: Base-Base interactions energy: -709.833 where: short stacking energy: -301.925 Base-Backbone interact. energy: 5.948 local terms energy: -352.241690 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -87.144 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -850.133154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.133154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.500789 (E_RNA) where: Base-Base interactions energy: -543.636 where: short stacking energy: -244.769 Base-Backbone interact. energy: -0.986 local terms energy: -315.879100 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -77.251 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -870.396751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.396751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.713866 (E_RNA) where: Base-Base interactions energy: -556.021 where: short stacking energy: -228.683 Base-Backbone interact. energy: 0.548 local terms energy: -318.240781 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -76.650 flat angles C4'-P-C4' energy: -90.421 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -37.740 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: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -677.943753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.943753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.191511 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -179.974 Base-Backbone interact. energy: -0.630 local terms energy: -281.806967 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -77.060 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 22.248 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1594.982496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.982496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.733276 (E_RNA) where: Base-Base interactions energy: -1095.744 where: short stacking energy: -469.056 Base-Backbone interact. energy: -1.831 local terms energy: -503.157381 where: bonds (distance) C4'-P energy: -88.311 bonds (distance) P-C4' energy: -91.498 flat angles C4'-P-C4' energy: -103.805 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -141.091 Dist. restrs. and SS energy: 5.751 (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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1516.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.562682 (E_RNA) where: Base-Base interactions energy: -1050.034 where: short stacking energy: -425.414 Base-Backbone interact. energy: -0.726 local terms energy: -478.803464 where: bonds (distance) C4'-P energy: -80.973 bonds (distance) P-C4' energy: -89.636 flat angles C4'-P-C4' energy: -104.569 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -134.214 Dist. restrs. and SS energy: 13.021 (S_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: -1496.835826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.835826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.398160 (E_RNA) where: Base-Base interactions energy: -1057.881 where: short stacking energy: -416.540 Base-Backbone interact. energy: 0.283 local terms energy: -445.799425 where: bonds (distance) C4'-P energy: -85.094 bonds (distance) P-C4' energy: -73.177 flat angles C4'-P-C4' energy: -95.352 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -126.373 Dist. restrs. and SS energy: 6.562 (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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1492.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.604921 (E_RNA) where: Base-Base interactions energy: -1024.055 where: short stacking energy: -436.369 Base-Backbone interact. energy: -1.945 local terms energy: -468.605291 where: bonds (distance) C4'-P energy: -79.852 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -103.625 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -130.063 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1383.943818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.943818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.724386 (E_RNA) where: Base-Base interactions energy: -954.594 where: short stacking energy: -373.167 Base-Backbone interact. energy: -0.784 local terms energy: -430.346184 where: bonds (distance) C4'-P energy: -90.605 bonds (distance) P-C4' energy: -86.214 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -106.221 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1175.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.833002 (E_RNA) where: Base-Base interactions energy: -794.762 where: short stacking energy: -343.755 Base-Backbone interact. energy: -1.280 local terms energy: -391.790759 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -74.515 flat angles C4'-P-C4' energy: -91.727 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -92.376 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1029.290004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.290004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.410209 (E_RNA) where: Base-Base interactions energy: -707.789 where: short stacking energy: -276.454 Base-Backbone interact. energy: -3.137 local terms energy: -326.483644 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 8.120 (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: 123 Temperature: 1.250000 Total energy: -828.642544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.642544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.867142 (E_RNA) where: Base-Base interactions energy: -535.518 where: short stacking energy: -232.379 Base-Backbone interact. energy: -3.848 local terms energy: -291.501136 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -40.447 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -892.646657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.646657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.277895 (E_RNA) where: Base-Base interactions energy: -567.753 where: short stacking energy: -228.788 Base-Backbone interact. energy: -1.794 local terms energy: -333.730760 where: bonds (distance) C4'-P energy: -89.214 bonds (distance) P-C4' energy: -72.767 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -715.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.353125 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.446 local terms energy: -278.162748 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 11.968 (S_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: 124 Temperature: 0.900000 Total energy: -1601.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.975043 (E_RNA) where: Base-Base interactions energy: -1110.987 where: short stacking energy: -472.437 Base-Backbone interact. energy: -2.185 local terms energy: -496.803945 where: bonds (distance) C4'-P energy: -89.891 bonds (distance) P-C4' energy: -82.448 flat angles C4'-P-C4' energy: -105.536 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -146.615 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1525.490987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.490987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.624234 (E_RNA) where: Base-Base interactions energy: -1048.331 where: short stacking energy: -419.901 Base-Backbone interact. energy: 4.902 local terms energy: -491.194872 where: bonds (distance) C4'-P energy: -85.953 bonds (distance) P-C4' energy: -89.136 flat angles C4'-P-C4' energy: -109.214 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -137.165 Dist. restrs. and SS energy: 9.133 (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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1491.431670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.431670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.629851 (E_RNA) where: Base-Base interactions energy: -1026.710 where: short stacking energy: -430.000 Base-Backbone interact. energy: -1.354 local terms energy: -466.566032 where: bonds (distance) C4'-P energy: -82.212 bonds (distance) P-C4' energy: -83.730 flat angles C4'-P-C4' energy: -105.035 flat angles P-C4'-P energy: -67.058 tors. eta vs tors. theta energy: -128.531 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1483.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.799583 (E_RNA) where: Base-Base interactions energy: -1024.681 where: short stacking energy: -422.565 Base-Backbone interact. energy: -1.395 local terms energy: -459.723208 where: bonds (distance) C4'-P energy: -86.728 bonds (distance) P-C4' energy: -73.891 flat angles C4'-P-C4' energy: -91.368 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -136.995 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1415.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.873670 (E_RNA) where: Base-Base interactions energy: -973.421 where: short stacking energy: -399.003 Base-Backbone interact. energy: -2.222 local terms energy: -445.230591 where: bonds (distance) C4'-P energy: -84.806 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -94.025 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -119.444 Dist. restrs. and SS energy: 5.602 (S_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: 124 Temperature: 1.150000 Total energy: -1166.851693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.851693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.065018 (E_RNA) where: Base-Base interactions energy: -824.659 where: short stacking energy: -333.617 Base-Backbone interact. energy: 2.929 local terms energy: -358.335118 where: bonds (distance) C4'-P energy: -72.633 bonds (distance) P-C4' energy: -81.667 flat angles C4'-P-C4' energy: -77.050 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. 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: -1083.019953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.019953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.894956 (E_RNA) where: Base-Base interactions energy: -709.964 where: short stacking energy: -262.484 Base-Backbone interact. energy: 2.469 local terms energy: -382.399883 where: bonds (distance) C4'-P energy: -93.809 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -78.637 flat angles P-C4'-P energy: -62.984 tors. eta vs tors. theta energy: -68.474 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -892.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.416477 (E_RNA) where: Base-Base interactions energy: -596.546 where: short stacking energy: -249.540 Base-Backbone interact. energy: 0.622 local terms energy: -300.491690 where: bonds (distance) C4'-P energy: -67.008 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -55.812 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -841.172028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.172028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.462483 (E_RNA) where: Base-Base interactions energy: -532.550 where: short stacking energy: -237.369 Base-Backbone interact. energy: -4.247 local terms energy: -308.666127 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -77.502 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -696.242478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.687862 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -211.852 Base-Backbone interact. energy: -3.147 local terms energy: -265.752318 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -77.349 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 6.445 (S_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: 125 Temperature: 0.900000 Total energy: -1593.829382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.829382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.874625 (E_RNA) where: Base-Base interactions energy: -1110.943 where: short stacking energy: -464.550 Base-Backbone interact. energy: 0.744 local terms energy: -491.674987 where: bonds (distance) C4'-P energy: -83.130 bonds (distance) P-C4' energy: -91.001 flat angles C4'-P-C4' energy: -101.103 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -151.816 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1537.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.403892 (E_RNA) where: Base-Base interactions energy: -1067.240 where: short stacking energy: -448.066 Base-Backbone interact. energy: -1.801 local terms energy: -477.362400 where: bonds (distance) C4'-P energy: -82.604 bonds (distance) P-C4' energy: -98.409 flat angles C4'-P-C4' energy: -96.161 flat angles P-C4'-P energy: -61.832 tors. eta vs tors. theta energy: -138.356 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1484.601975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.601975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.917488 (E_RNA) where: Base-Base interactions energy: -1029.356 where: short stacking energy: -414.375 Base-Backbone interact. energy: -2.926 local terms energy: -457.635014 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -88.843 flat angles C4'-P-C4' energy: -101.089 flat angles P-C4'-P energy: -65.491 tors. eta vs tors. theta energy: -119.344 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1503.082328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.082328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.012132 (E_RNA) where: Base-Base interactions energy: -1022.117 where: short stacking energy: -434.831 Base-Backbone interact. energy: -3.171 local terms energy: -479.724348 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -95.827 flat angles P-C4'-P energy: -69.311 tors. eta vs tors. theta energy: -142.027 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1422.059283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.059283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.885814 (E_RNA) where: Base-Base interactions energy: -987.661 where: short stacking energy: -411.733 Base-Backbone interact. energy: -0.766 local terms energy: -437.458950 where: bonds (distance) C4'-P energy: -80.399 bonds (distance) P-C4' energy: -82.912 flat angles C4'-P-C4' energy: -86.841 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -128.557 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1150.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.400123 (E_RNA) where: Base-Base interactions energy: -789.540 where: short stacking energy: -310.966 Base-Backbone interact. energy: 0.102 local terms energy: -369.961777 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -85.598 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1166.608380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.608380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.911136 (E_RNA) where: Base-Base interactions energy: -828.935 where: short stacking energy: -318.185 Base-Backbone interact. energy: -1.711 local terms energy: -345.265218 where: bonds (distance) C4'-P energy: -74.007 bonds (distance) P-C4' energy: -67.983 flat angles C4'-P-C4' energy: -84.742 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -917.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.036311 (E_RNA) where: Base-Base interactions energy: -581.217 where: short stacking energy: -260.265 Base-Backbone interact. energy: -2.971 local terms energy: -336.848207 where: bonds (distance) C4'-P energy: -80.048 bonds (distance) P-C4' energy: -84.394 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 3.686 (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: 125 Temperature: 1.300000 Total energy: -846.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.320161 (E_RNA) where: Base-Base interactions energy: -524.988 where: short stacking energy: -209.195 Base-Backbone interact. energy: -1.201 local terms energy: -325.130920 where: bonds (distance) C4'-P energy: -79.721 bonds (distance) P-C4' energy: -84.514 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -36.003 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -710.479194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.479194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.754929 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -188.011 Base-Backbone interact. energy: -1.548 local terms energy: -271.972743 where: bonds (distance) C4'-P energy: -74.848 bonds (distance) P-C4' energy: -71.472 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 11.276 (S_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: 126 Temperature: 0.900000 Total energy: -1565.337718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.337718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.591063 (E_RNA) where: Base-Base interactions energy: -1080.484 where: short stacking energy: -447.382 Base-Backbone interact. energy: 0.259 local terms energy: -495.366549 where: bonds (distance) C4'-P energy: -92.132 bonds (distance) P-C4' energy: -99.476 flat angles C4'-P-C4' energy: -90.615 flat angles P-C4'-P energy: -71.384 tors. eta vs tors. theta energy: -141.760 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1562.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.726896 (E_RNA) where: Base-Base interactions energy: -1062.537 where: short stacking energy: -457.160 Base-Backbone interact. energy: -2.146 local terms energy: -503.043552 where: bonds (distance) C4'-P energy: -94.668 bonds (distance) P-C4' energy: -92.303 flat angles C4'-P-C4' energy: -101.567 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -146.293 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1496.930391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.930391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.929001 (E_RNA) where: Base-Base interactions energy: -1042.486 where: short stacking energy: -425.183 Base-Backbone interact. energy: -1.515 local terms energy: -454.928062 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -79.173 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -130.250 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1451.889653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.889653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.116623 (E_RNA) where: Base-Base interactions energy: -997.543 where: short stacking energy: -409.504 Base-Backbone interact. energy: -1.820 local terms energy: -459.752974 where: bonds (distance) C4'-P energy: -80.135 bonds (distance) P-C4' energy: -91.503 flat angles C4'-P-C4' energy: -95.073 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -129.469 Dist. restrs. and SS energy: 7.227 (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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1404.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.082032 (E_RNA) where: Base-Base interactions energy: -951.279 where: short stacking energy: -386.966 Base-Backbone interact. energy: -2.468 local terms energy: -455.335747 where: bonds (distance) C4'-P energy: -101.459 bonds (distance) P-C4' energy: -80.177 flat angles C4'-P-C4' energy: -97.084 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -117.496 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1138.646320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.646320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.809792 (E_RNA) where: Base-Base interactions energy: -748.967 where: short stacking energy: -304.144 Base-Backbone interact. energy: -1.627 local terms energy: -395.215688 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -88.331 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -83.616 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1182.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.364909 (E_RNA) where: Base-Base interactions energy: -809.255 where: short stacking energy: -345.294 Base-Backbone interact. energy: 0.636 local terms energy: -385.746339 where: bonds (distance) C4'-P energy: -86.282 bonds (distance) P-C4' energy: -86.059 flat angles C4'-P-C4' energy: -84.788 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -889.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.225700 (E_RNA) where: Base-Base interactions energy: -587.073 where: short stacking energy: -250.813 Base-Backbone interact. energy: -3.573 local terms energy: -302.579297 where: bonds (distance) C4'-P energy: -72.765 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -817.573154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.573154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.511784 (E_RNA) where: Base-Base interactions energy: -518.216 where: short stacking energy: -228.498 Base-Backbone interact. energy: 0.378 local terms energy: -302.674041 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -48.195 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -686.974162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.974162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.838836 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -196.789 Base-Backbone interact. energy: -0.174 local terms energy: -267.356771 where: bonds (distance) C4'-P energy: -74.762 bonds (distance) P-C4' energy: -81.436 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 12.865 (S_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: 127 Temperature: 0.900000 Total energy: -1589.745952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.373211 (E_RNA) where: Base-Base interactions energy: -1097.470 where: short stacking energy: -462.879 Base-Backbone interact. energy: 0.100 local terms energy: -504.002676 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -86.259 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -70.531 tors. eta vs tors. theta energy: -144.441 Dist. restrs. and SS energy: 11.627 (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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1539.609014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.609014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.443060 (E_RNA) where: Base-Base interactions energy: -1038.647 where: short stacking energy: -452.404 Base-Backbone interact. energy: -2.623 local terms energy: -507.172553 where: bonds (distance) C4'-P energy: -94.708 bonds (distance) P-C4' energy: -97.472 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -73.980 tors. eta vs tors. theta energy: -144.890 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1513.973495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.973495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.780680 (E_RNA) where: Base-Base interactions energy: -1032.230 where: short stacking energy: -434.002 Base-Backbone interact. energy: -2.020 local terms energy: -482.530062 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -87.115 flat angles C4'-P-C4' energy: -109.120 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -138.319 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1469.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.718795 (E_RNA) where: Base-Base interactions energy: -1003.418 where: short stacking energy: -416.253 Base-Backbone interact. energy: -0.746 local terms energy: -471.554806 where: bonds (distance) C4'-P energy: -88.834 bonds (distance) P-C4' energy: -94.886 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -129.203 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1413.155993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.155993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.621159 (E_RNA) where: Base-Base interactions energy: -978.363 where: short stacking energy: -421.658 Base-Backbone interact. energy: -0.822 local terms energy: -445.436009 where: bonds (distance) C4'-P energy: -79.636 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -90.817 flat angles P-C4'-P energy: -65.127 tors. eta vs tors. theta energy: -129.195 Dist. restrs. and SS energy: 11.465 (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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1181.176050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.176050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.485060 (E_RNA) where: Base-Base interactions energy: -791.327 where: short stacking energy: -331.298 Base-Backbone interact. energy: -1.249 local terms energy: -396.908940 where: bonds (distance) C4'-P energy: -84.288 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -80.471 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -87.402 Dist. restrs. and SS energy: 8.309 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1109.638232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.638232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.935547 (E_RNA) where: Base-Base interactions energy: -773.652 where: short stacking energy: -331.990 Base-Backbone interact. energy: -0.769 local terms energy: -339.514415 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -81.988 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -844.947466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.947466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.272616 (E_RNA) where: Base-Base interactions energy: -552.709 where: short stacking energy: -253.097 Base-Backbone interact. energy: -1.680 local terms energy: -296.882718 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -73.399 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -877.962930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.962930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.165596 (E_RNA) where: Base-Base interactions energy: -552.570 where: short stacking energy: -243.724 Base-Backbone interact. energy: 0.616 local terms energy: -334.211725 where: bonds (distance) C4'-P energy: -75.057 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -81.244 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -64.611 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -708.537547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.537547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.538684 (E_RNA) where: Base-Base interactions energy: -461.750 where: short stacking energy: -203.523 Base-Backbone interact. energy: 0.367 local terms energy: -251.155654 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -64.704 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1581.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.895817 (E_RNA) where: Base-Base interactions energy: -1117.780 where: short stacking energy: -444.546 Base-Backbone interact. energy: -3.070 local terms energy: -471.045477 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -82.440 flat angles C4'-P-C4' energy: -94.275 flat angles P-C4'-P energy: -64.920 tors. eta vs tors. theta energy: -143.099 Dist. restrs. and SS energy: 10.321 (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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1548.940291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.940291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.440875 (E_RNA) where: Base-Base interactions energy: -1078.661 where: short stacking energy: -465.356 Base-Backbone interact. energy: -2.882 local terms energy: -472.897825 where: bonds (distance) C4'-P energy: -83.266 bonds (distance) P-C4' energy: -83.521 flat angles C4'-P-C4' energy: -95.675 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -148.780 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1494.329270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.329270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.156095 (E_RNA) where: Base-Base interactions energy: -1045.053 where: short stacking energy: -428.142 Base-Backbone interact. energy: -5.080 local terms energy: -447.022655 where: bonds (distance) C4'-P energy: -77.773 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -67.410 tors. eta vs tors. theta energy: -119.251 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1511.676142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.676142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.244933 (E_RNA) where: Base-Base interactions energy: -1077.415 where: short stacking energy: -470.339 Base-Backbone interact. energy: -2.003 local terms energy: -437.826683 where: bonds (distance) C4'-P energy: -79.787 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -99.523 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -128.363 Dist. restrs. and SS energy: 5.569 (S_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: 128 Temperature: 1.100000 Total energy: -1429.150458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.150458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.052802 (E_RNA) where: Base-Base interactions energy: -993.196 where: short stacking energy: -412.940 Base-Backbone interact. energy: 4.450 local terms energy: -450.307225 where: bonds (distance) C4'-P energy: -83.949 bonds (distance) P-C4' energy: -82.608 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -64.360 tors. eta vs tors. theta energy: -120.365 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1219.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.152762 (E_RNA) where: Base-Base interactions energy: -843.878 where: short stacking energy: -346.309 Base-Backbone interact. energy: 7.437 local terms energy: -392.711784 where: bonds (distance) C4'-P energy: -81.282 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -94.355 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -85.088 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. 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: -1077.302471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.302471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.238777 (E_RNA) where: Base-Base interactions energy: -724.094 where: short stacking energy: -319.553 Base-Backbone interact. energy: 7.529 local terms energy: -367.673170 where: bonds (distance) C4'-P energy: -69.023 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -899.175784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.175784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.743666 (E_RNA) where: Base-Base interactions energy: -585.390 where: short stacking energy: -262.748 Base-Backbone interact. energy: -1.465 local terms energy: -317.888399 where: bonds (distance) C4'-P energy: -69.476 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -904.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.247987 (E_RNA) where: Base-Base interactions energy: -587.949 where: short stacking energy: -253.819 Base-Backbone interact. energy: 0.020 local terms energy: -318.318847 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -759.247306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.247306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.006205 (E_RNA) where: Base-Base interactions energy: -477.294 where: short stacking energy: -194.337 Base-Backbone interact. energy: 3.141 local terms energy: -296.853196 where: bonds (distance) C4'-P energy: -77.983 bonds (distance) P-C4' energy: -83.214 flat angles C4'-P-C4' energy: -70.781 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 11.759 (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: 129 Temperature: 0.900000 Total energy: -1555.102532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.102532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.482828 (E_RNA) where: Base-Base interactions energy: -1075.461 where: short stacking energy: -452.715 Base-Backbone interact. energy: -0.445 local terms energy: -489.576533 where: bonds (distance) C4'-P energy: -95.728 bonds (distance) P-C4' energy: -89.655 flat angles C4'-P-C4' energy: -99.096 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -138.805 Dist. restrs. and SS energy: 10.380 (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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1539.300888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.300888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.128747 (E_RNA) where: Base-Base interactions energy: -1057.630 where: short stacking energy: -446.208 Base-Backbone interact. energy: -1.709 local terms energy: -486.789124 where: bonds (distance) C4'-P energy: -87.272 bonds (distance) P-C4' energy: -83.787 flat angles C4'-P-C4' energy: -108.600 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -139.501 Dist. restrs. and SS energy: 6.828 (S_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: 129 Temperature: 1.000000 Total energy: -1486.358584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.358584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.096549 (E_RNA) where: Base-Base interactions energy: -1037.060 where: short stacking energy: -415.437 Base-Backbone interact. energy: -2.484 local terms energy: -449.551745 where: bonds (distance) C4'-P energy: -79.899 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -95.279 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -128.875 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: 129 Temperature: 1.050000 Total energy: -1476.499501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.499501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.281460 (E_RNA) where: Base-Base interactions energy: -1051.051 where: short stacking energy: -417.781 Base-Backbone interact. energy: -0.261 local terms energy: -431.968708 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -93.682 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -123.710 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1438.456619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.456619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.302202 (E_RNA) where: Base-Base interactions energy: -996.411 where: short stacking energy: -419.558 Base-Backbone interact. energy: -2.368 local terms energy: -446.523263 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -85.902 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -124.180 Dist. restrs. and SS energy: 6.846 (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: 129 Temperature: 1.150000 Total energy: -1170.876059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.876059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.271956 (E_RNA) where: Base-Base interactions energy: -796.332 where: short stacking energy: -335.031 Base-Backbone interact. energy: 2.249 local terms energy: -383.189223 where: bonds (distance) C4'-P energy: -88.963 bonds (distance) P-C4' energy: -83.032 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 6.396 (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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1094.229649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.229649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.009129 (E_RNA) where: Base-Base interactions energy: -717.581 where: short stacking energy: -309.429 Base-Backbone interact. energy: -0.559 local terms energy: -379.868691 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -84.253 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -912.490732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.490732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.758288 (E_RNA) where: Base-Base interactions energy: -585.632 where: short stacking energy: -232.343 Base-Backbone interact. energy: -2.122 local terms energy: -329.004403 where: bonds (distance) C4'-P energy: -79.628 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -49.817 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -827.279543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.279543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.343137 (E_RNA) where: Base-Base interactions energy: -525.291 where: short stacking energy: -224.819 Base-Backbone interact. energy: 1.246 local terms energy: -309.298484 where: bonds (distance) C4'-P energy: -75.555 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 6.064 (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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -743.847021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.847021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.490802 (E_RNA) where: Base-Base interactions energy: -466.986 where: short stacking energy: -190.874 Base-Backbone interact. energy: 0.597 local terms energy: -281.101229 where: bonds (distance) C4'-P energy: -78.605 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -12.128 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1569.469086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.469086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.064818 (E_RNA) where: Base-Base interactions energy: -1088.371 where: short stacking energy: -450.236 Base-Backbone interact. energy: -0.910 local terms energy: -489.784101 where: bonds (distance) C4'-P energy: -85.103 bonds (distance) P-C4' energy: -91.979 flat angles C4'-P-C4' energy: -104.391 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -141.038 Dist. restrs. and SS energy: 9.596 (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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1555.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.030252 (E_RNA) where: Base-Base interactions energy: -1084.393 where: short stacking energy: -455.310 Base-Backbone interact. energy: 0.922 local terms energy: -486.559139 where: bonds (distance) C4'-P energy: -89.325 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -107.380 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -139.213 Dist. restrs. and SS energy: 14.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1523.929885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.929885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.733827 (E_RNA) where: Base-Base interactions energy: -1040.283 where: short stacking energy: -434.847 Base-Backbone interact. energy: -0.537 local terms energy: -486.914312 where: bonds (distance) C4'-P energy: -85.475 bonds (distance) P-C4' energy: -92.394 flat angles C4'-P-C4' energy: -107.749 flat angles P-C4'-P energy: -66.567 tors. eta vs tors. theta energy: -134.730 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1453.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.879161 (E_RNA) where: Base-Base interactions energy: -1000.762 where: short stacking energy: -421.408 Base-Backbone interact. energy: -1.892 local terms energy: -452.224985 where: bonds (distance) C4'-P energy: -83.068 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -102.844 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -126.096 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1443.366180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.366180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.842586 (E_RNA) where: Base-Base interactions energy: -1005.751 where: short stacking energy: -415.918 Base-Backbone interact. energy: -2.381 local terms energy: -443.709846 where: bonds (distance) C4'-P energy: -69.334 bonds (distance) P-C4' energy: -89.406 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -128.714 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1164.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.403513 (E_RNA) where: Base-Base interactions energy: -793.789 where: short stacking energy: -348.290 Base-Backbone interact. energy: 2.499 local terms energy: -381.114145 where: bonds (distance) C4'-P energy: -85.202 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -89.583 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -98.444 Dist. restrs. and SS energy: 7.495 (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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1106.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.756847 (E_RNA) where: Base-Base interactions energy: -752.201 where: short stacking energy: -287.030 Base-Backbone interact. energy: -1.780 local terms energy: -357.775347 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -69.437 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -947.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.600147 (E_RNA) where: Base-Base interactions energy: -617.431 where: short stacking energy: -250.947 Base-Backbone interact. energy: -1.338 local terms energy: -334.831701 where: bonds (distance) C4'-P energy: -76.619 bonds (distance) P-C4' energy: -92.595 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 6.437 (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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -796.451626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.451626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.022645 (E_RNA) where: Base-Base interactions energy: -518.804 where: short stacking energy: -213.939 Base-Backbone interact. energy: 1.323 local terms energy: -287.541684 where: bonds (distance) C4'-P energy: -75.565 bonds (distance) P-C4' energy: -82.380 flat angles C4'-P-C4' energy: -65.211 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -745.324943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.324943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.011161 (E_RNA) where: Base-Base interactions energy: -451.553 where: short stacking energy: -203.696 Base-Backbone interact. energy: -2.017 local terms energy: -296.441293 where: bonds (distance) C4'-P energy: -78.056 bonds (distance) P-C4' energy: -80.287 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1553.314335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.314335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.917267 (E_RNA) where: Base-Base interactions energy: -1058.810 where: short stacking energy: -466.565 Base-Backbone interact. energy: -1.404 local terms energy: -503.702867 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -93.908 flat angles C4'-P-C4' energy: -106.949 flat angles P-C4'-P energy: -72.145 tors. eta vs tors. theta energy: -145.643 Dist. restrs. and SS energy: 10.603 (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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1553.729526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.618429 (E_RNA) where: Base-Base interactions energy: -1079.786 where: short stacking energy: -431.000 Base-Backbone interact. energy: 0.281 local terms energy: -484.113962 where: bonds (distance) C4'-P energy: -95.834 bonds (distance) P-C4' energy: -85.102 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -132.890 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1517.241513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.241513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.574460 (E_RNA) where: Base-Base interactions energy: -1070.581 where: short stacking energy: -442.015 Base-Backbone interact. energy: 2.362 local terms energy: -456.355603 where: bonds (distance) C4'-P energy: -79.338 bonds (distance) P-C4' energy: -81.880 flat angles C4'-P-C4' energy: -100.778 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -129.566 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1451.507136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.441367 (E_RNA) where: Base-Base interactions energy: -974.569 where: short stacking energy: -407.552 Base-Backbone interact. energy: 0.855 local terms energy: -479.726953 where: bonds (distance) C4'-P energy: -90.519 bonds (distance) P-C4' energy: -90.965 flat angles C4'-P-C4' energy: -105.577 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -123.149 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1418.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.280988 (E_RNA) where: Base-Base interactions energy: -993.380 where: short stacking energy: -403.980 Base-Backbone interact. energy: -4.853 local terms energy: -429.048237 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -93.685 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -127.122 Dist. restrs. and SS energy: 8.289 (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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1176.309620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.309620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.316843 (E_RNA) where: Base-Base interactions energy: -797.313 where: short stacking energy: -330.540 Base-Backbone interact. energy: -0.287 local terms energy: -388.717129 where: bonds (distance) C4'-P energy: -84.762 bonds (distance) P-C4' energy: -87.287 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -87.639 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. 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: -1106.116373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.116373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.644225 (E_RNA) where: Base-Base interactions energy: -730.774 where: short stacking energy: -317.763 Base-Backbone interact. energy: -2.299 local terms energy: -380.570659 where: bonds (distance) C4'-P energy: -88.182 bonds (distance) P-C4' energy: -73.999 flat angles C4'-P-C4' energy: -85.368 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -81.742 Dist. restrs. and SS energy: 7.528 (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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -945.583722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.583722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.087124 (E_RNA) where: Base-Base interactions energy: -629.755 where: short stacking energy: -273.586 Base-Backbone interact. energy: -2.619 local terms energy: -320.712699 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -58.899 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -778.587870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.587870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.002277 (E_RNA) where: Base-Base interactions energy: -499.901 where: short stacking energy: -212.612 Base-Backbone interact. energy: -1.808 local terms energy: -285.293226 where: bonds (distance) C4'-P energy: -76.381 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -753.040044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.040044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.724599 (E_RNA) where: Base-Base interactions energy: -468.867 where: short stacking energy: -214.202 Base-Backbone interact. energy: 3.120 local terms energy: -292.977653 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -81.496 flat angles C4'-P-C4' energy: -78.005 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1581.740277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.740277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.418734 (E_RNA) where: Base-Base interactions energy: -1068.242 where: short stacking energy: -466.882 Base-Backbone interact. energy: -3.381 local terms energy: -516.795202 where: bonds (distance) C4'-P energy: -90.382 bonds (distance) P-C4' energy: -97.007 flat angles C4'-P-C4' energy: -100.154 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -148.336 Dist. restrs. and SS energy: 6.678 (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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1528.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.752559 (E_RNA) where: Base-Base interactions energy: -1053.047 where: short stacking energy: -437.985 Base-Backbone interact. energy: -1.636 local terms energy: -484.069801 where: bonds (distance) C4'-P energy: -87.430 bonds (distance) P-C4' energy: -88.996 flat angles C4'-P-C4' energy: -98.381 flat angles P-C4'-P energy: -71.764 tors. eta vs tors. theta energy: -137.499 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1518.408335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.408335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.997658 (E_RNA) where: Base-Base interactions energy: -1061.528 where: short stacking energy: -434.091 Base-Backbone interact. energy: -2.765 local terms energy: -461.705178 where: bonds (distance) C4'-P energy: -92.430 bonds (distance) P-C4' energy: -82.383 flat angles C4'-P-C4' energy: -93.575 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -124.942 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1458.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.241801 (E_RNA) where: Base-Base interactions energy: -1001.511 where: short stacking energy: -440.481 Base-Backbone interact. energy: -3.866 local terms energy: -455.864346 where: bonds (distance) C4'-P energy: -95.931 bonds (distance) P-C4' energy: -81.981 flat angles C4'-P-C4' energy: -91.923 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -132.462 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1404.458401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.458401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.760616 (E_RNA) where: Base-Base interactions energy: -991.143 where: short stacking energy: -412.382 Base-Backbone interact. energy: -2.404 local terms energy: -419.213683 where: bonds (distance) C4'-P energy: -71.501 bonds (distance) P-C4' energy: -78.466 flat angles C4'-P-C4' energy: -97.586 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -120.315 Dist. restrs. and SS energy: 8.302 (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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1243.086692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.086692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.761408 (E_RNA) where: Base-Base interactions energy: -859.074 where: short stacking energy: -345.089 Base-Backbone interact. energy: -1.464 local terms energy: -385.223232 where: bonds (distance) C4'-P energy: -79.327 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -87.302 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1065.973832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.973832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.885268 (E_RNA) where: Base-Base interactions energy: -733.623 where: short stacking energy: -292.009 Base-Backbone interact. energy: 11.003 local terms energy: -349.264654 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -93.661 flat angles C4'-P-C4' energy: -68.424 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 5.911 (S_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: 132 Temperature: 1.250000 Total energy: -971.551312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.551312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.769558 (E_RNA) where: Base-Base interactions energy: -620.961 where: short stacking energy: -266.446 Base-Backbone interact. energy: -2.312 local terms energy: -356.496724 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -76.942 flat angles C4'-P-C4' energy: -83.971 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -761.873897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.873897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.510258 (E_RNA) where: Base-Base interactions energy: -493.934 where: short stacking energy: -219.559 Base-Backbone interact. energy: -0.789 local terms energy: -277.787173 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 10.636 (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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -771.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.967287 (E_RNA) where: Base-Base interactions energy: -488.543 where: short stacking energy: -231.648 Base-Backbone interact. energy: 2.103 local terms energy: -295.526673 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -72.846 flat angles C4'-P-C4' energy: -79.346 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1605.645904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.645904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.087716 (E_RNA) where: Base-Base interactions energy: -1114.804 where: short stacking energy: -474.300 Base-Backbone interact. energy: 1.365 local terms energy: -498.649138 where: bonds (distance) C4'-P energy: -94.269 bonds (distance) P-C4' energy: -102.045 flat angles C4'-P-C4' energy: -95.666 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -150.593 Dist. restrs. and SS energy: 6.442 (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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1554.738185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.622853 (E_RNA) where: Base-Base interactions energy: -1074.768 where: short stacking energy: -446.920 Base-Backbone interact. energy: 0.587 local terms energy: -489.442487 where: bonds (distance) C4'-P energy: -86.279 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -101.005 flat angles P-C4'-P energy: -73.738 tors. eta vs tors. theta energy: -138.687 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. 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: -1476.630425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.630425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.365235 (E_RNA) where: Base-Base interactions energy: -1049.126 where: short stacking energy: -429.412 Base-Backbone interact. energy: -1.360 local terms energy: -435.879269 where: bonds (distance) C4'-P energy: -84.091 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -97.139 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -123.706 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1467.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.931425 (E_RNA) where: Base-Base interactions energy: -999.891 where: short stacking energy: -413.518 Base-Backbone interact. energy: -1.992 local terms energy: -467.047925 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -87.589 flat angles C4'-P-C4' energy: -100.216 flat angles P-C4'-P energy: -56.052 tors. eta vs tors. theta energy: -131.447 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1407.333164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.333164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.650698 (E_RNA) where: Base-Base interactions energy: -973.382 where: short stacking energy: -407.544 Base-Backbone interact. energy: -1.945 local terms energy: -437.323528 where: bonds (distance) C4'-P energy: -88.081 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -122.384 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1251.844648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.844648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.194680 (E_RNA) where: Base-Base interactions energy: -860.625 where: short stacking energy: -351.050 Base-Backbone interact. energy: -1.811 local terms energy: -394.759035 where: bonds (distance) C4'-P energy: -77.343 bonds (distance) P-C4' energy: -78.692 flat angles C4'-P-C4' energy: -88.492 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -87.752 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1062.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.687361 (E_RNA) where: Base-Base interactions energy: -742.154 where: short stacking energy: -296.766 Base-Backbone interact. energy: -0.631 local terms energy: -333.902137 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -81.468 Dist. restrs. and SS energy: 14.111 (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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -969.491741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.346538 (E_RNA) where: Base-Base interactions energy: -633.070 where: short stacking energy: -278.579 Base-Backbone interact. energy: 3.198 local terms energy: -344.474199 where: bonds (distance) C4'-P energy: -78.683 bonds (distance) P-C4' energy: -85.098 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 4.855 (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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -792.279732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.279732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.127347 (E_RNA) where: Base-Base interactions energy: -525.209 where: short stacking energy: -257.879 Base-Backbone interact. energy: 0.863 local terms energy: -279.780646 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -773.339144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.728065 (E_RNA) where: Base-Base interactions energy: -494.157 where: short stacking energy: -225.603 Base-Backbone interact. energy: -1.568 local terms energy: -284.003098 where: bonds (distance) C4'-P energy: -66.621 bonds (distance) P-C4' energy: -89.646 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1601.923837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.923837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.095959 (E_RNA) where: Base-Base interactions energy: -1097.652 where: short stacking energy: -476.567 Base-Backbone interact. energy: -0.855 local terms energy: -510.588897 where: bonds (distance) C4'-P energy: -98.573 bonds (distance) P-C4' energy: -87.584 flat angles C4'-P-C4' energy: -105.244 flat angles P-C4'-P energy: -68.956 tors. eta vs tors. theta energy: -150.232 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1538.821167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.821167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.187402 (E_RNA) where: Base-Base interactions energy: -1083.352 where: short stacking energy: -452.213 Base-Backbone interact. energy: 0.316 local terms energy: -463.150649 where: bonds (distance) C4'-P energy: -87.241 bonds (distance) P-C4' energy: -88.344 flat angles C4'-P-C4' energy: -91.201 flat angles P-C4'-P energy: -67.315 tors. eta vs tors. theta energy: -129.050 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1527.202451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.202451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.747011 (E_RNA) where: Base-Base interactions energy: -1054.507 where: short stacking energy: -452.249 Base-Backbone interact. energy: -1.961 local terms energy: -472.278784 where: bonds (distance) C4'-P energy: -90.021 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -95.387 flat angles P-C4'-P energy: -75.861 tors. eta vs tors. theta energy: -133.433 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1446.777494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.777494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.229396 (E_RNA) where: Base-Base interactions energy: -1014.289 where: short stacking energy: -429.521 Base-Backbone interact. energy: -3.366 local terms energy: -440.573999 where: bonds (distance) C4'-P energy: -72.832 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -101.925 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -133.518 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1411.419108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.419108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.490054 (E_RNA) where: Base-Base interactions energy: -979.663 where: short stacking energy: -414.866 Base-Backbone interact. energy: -3.030 local terms energy: -434.796229 where: bonds (distance) C4'-P energy: -87.786 bonds (distance) P-C4' energy: -86.047 flat angles C4'-P-C4' energy: -82.974 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -123.250 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1282.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.251963 (E_RNA) where: Base-Base interactions energy: -896.708 where: short stacking energy: -361.639 Base-Backbone interact. energy: 0.262 local terms energy: -388.805265 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -98.405 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -106.210 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -988.499532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.499532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.786727 (E_RNA) where: Base-Base interactions energy: -654.301 where: short stacking energy: -280.218 Base-Backbone interact. energy: 0.688 local terms energy: -353.174060 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -88.161 flat angles P-C4'-P energy: -54.131 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 18.287 (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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -929.375917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.375917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.219610 (E_RNA) where: Base-Base interactions energy: -600.283 where: short stacking energy: -246.371 Base-Backbone interact. energy: -3.594 local terms energy: -332.342279 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -76.244 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 6.844 (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: 134 Temperature: 1.300000 Total energy: -808.916728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.916728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.612747 (E_RNA) where: Base-Base interactions energy: -494.560 where: short stacking energy: -217.488 Base-Backbone interact. energy: 1.672 local terms energy: -322.724705 where: bonds (distance) C4'-P energy: -77.372 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -726.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.195307 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -209.538 Base-Backbone interact. energy: -1.094 local terms energy: -317.492476 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -81.030 flat angles C4'-P-C4' energy: -78.656 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 13.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1585.397436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.397436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.032390 (E_RNA) where: Base-Base interactions energy: -1083.487 where: short stacking energy: -463.594 Base-Backbone interact. energy: -2.384 local terms energy: -507.161774 where: bonds (distance) C4'-P energy: -85.608 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -111.375 flat angles P-C4'-P energy: -76.257 tors. eta vs tors. theta energy: -146.448 Dist. restrs. and SS energy: 7.635 (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: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1540.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.397938 (E_RNA) where: Base-Base interactions energy: -1062.085 where: short stacking energy: -438.737 Base-Backbone interact. energy: -0.604 local terms energy: -486.709211 where: bonds (distance) C4'-P energy: -85.762 bonds (distance) P-C4' energy: -89.763 flat angles C4'-P-C4' energy: -101.453 flat angles P-C4'-P energy: -74.559 tors. eta vs tors. theta energy: -135.172 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1512.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.829432 (E_RNA) where: Base-Base interactions energy: -1024.409 where: short stacking energy: -422.622 Base-Backbone interact. energy: -3.138 local terms energy: -486.281810 where: bonds (distance) C4'-P energy: -92.709 bonds (distance) P-C4' energy: -99.773 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -131.105 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1453.344818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.344818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.703203 (E_RNA) where: Base-Base interactions energy: -1005.258 where: short stacking energy: -423.724 Base-Backbone interact. energy: 0.184 local terms energy: -460.629488 where: bonds (distance) C4'-P energy: -95.927 bonds (distance) P-C4' energy: -81.623 flat angles C4'-P-C4' energy: -91.815 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -128.781 Dist. restrs. and SS energy: 12.358 (S_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: 135 Temperature: 1.100000 Total energy: -1378.898552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.898552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.736132 (E_RNA) where: Base-Base interactions energy: -949.725 where: short stacking energy: -383.354 Base-Backbone interact. energy: -2.739 local terms energy: -432.271840 where: bonds (distance) C4'-P energy: -78.095 bonds (distance) P-C4' energy: -96.310 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -59.271 tors. eta vs tors. theta energy: -111.646 Dist. restrs. and SS energy: 5.838 (S_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: 135 Temperature: 1.150000 Total energy: -1310.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.968462 (E_RNA) where: Base-Base interactions energy: -906.683 where: short stacking energy: -359.702 Base-Backbone interact. energy: 1.101 local terms energy: -408.385907 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -87.763 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -63.767 tors. eta vs tors. theta energy: -100.435 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1037.391469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.391469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.721408 (E_RNA) where: Base-Base interactions energy: -704.068 where: short stacking energy: -326.237 Base-Backbone interact. energy: -1.956 local terms energy: -340.696854 where: bonds (distance) C4'-P energy: -67.629 bonds (distance) P-C4' energy: -74.144 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -81.069 Dist. restrs. and SS energy: 9.330 (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: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -920.819403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.819403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.964002 (E_RNA) where: Base-Base interactions energy: -616.836 where: short stacking energy: -272.585 Base-Backbone interact. energy: -1.213 local terms energy: -307.915665 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -81.896 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -826.619873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.619873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.802416 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -224.551 Base-Backbone interact. energy: 0.770 local terms energy: -324.625048 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 7.183 (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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -709.158982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.179109 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -206.088 Base-Backbone interact. energy: -3.615 local terms energy: -277.889416 where: bonds (distance) C4'-P energy: -71.709 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -29.456 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1597.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.330124 (E_RNA) where: Base-Base interactions energy: -1104.109 where: short stacking energy: -463.518 Base-Backbone interact. energy: -0.821 local terms energy: -500.399876 where: bonds (distance) C4'-P energy: -86.535 bonds (distance) P-C4' energy: -95.382 flat angles C4'-P-C4' energy: -101.997 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -145.717 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1566.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.388104 (E_RNA) where: Base-Base interactions energy: -1077.736 where: short stacking energy: -435.912 Base-Backbone interact. energy: -1.872 local terms energy: -496.780070 where: bonds (distance) C4'-P energy: -95.513 bonds (distance) P-C4' energy: -82.083 flat angles C4'-P-C4' energy: -98.302 flat angles P-C4'-P energy: -79.745 tors. eta vs tors. theta energy: -141.137 Dist. restrs. and SS energy: 9.687 (S_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: 136 Temperature: 1.000000 Total energy: -1510.984494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.984494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.955784 (E_RNA) where: Base-Base interactions energy: -1038.415 where: short stacking energy: -432.273 Base-Backbone interact. energy: -2.609 local terms energy: -472.931511 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -94.534 flat angles C4'-P-C4' energy: -97.247 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -126.342 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1426.477595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.477595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.801999 (E_RNA) where: Base-Base interactions energy: -998.324 where: short stacking energy: -415.033 Base-Backbone interact. energy: -0.019 local terms energy: -445.458815 where: bonds (distance) C4'-P energy: -80.302 bonds (distance) P-C4' energy: -77.039 flat angles C4'-P-C4' energy: -93.235 flat angles P-C4'-P energy: -68.552 tors. eta vs tors. theta energy: -126.331 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1396.852724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.852724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.761104 (E_RNA) where: Base-Base interactions energy: -983.349 where: short stacking energy: -385.838 Base-Backbone interact. energy: 1.121 local terms energy: -421.533982 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -97.913 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -106.460 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1267.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.653846 (E_RNA) where: Base-Base interactions energy: -868.594 where: short stacking energy: -366.810 Base-Backbone interact. energy: 1.138 local terms energy: -405.197974 where: bonds (distance) C4'-P energy: -79.837 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -91.266 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -98.882 Dist. restrs. and SS energy: 4.692 (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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1041.027489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.704822 (E_RNA) where: Base-Base interactions energy: -713.834 where: short stacking energy: -304.972 Base-Backbone interact. energy: 0.002 local terms energy: -334.872690 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -880.887838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.887838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.626393 (E_RNA) where: Base-Base interactions energy: -575.664 where: short stacking energy: -258.947 Base-Backbone interact. energy: -1.239 local terms energy: -313.723108 where: bonds (distance) C4'-P energy: -80.144 bonds (distance) P-C4' energy: -72.698 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 9.739 (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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -868.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.927871 (E_RNA) where: Base-Base interactions energy: -525.556 where: short stacking energy: -234.386 Base-Backbone interact. energy: 0.072 local terms energy: -346.442958 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -743.243162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.243162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.153121 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -200.049 Base-Backbone interact. energy: -0.618 local terms energy: -290.525503 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -75.202 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1594.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.101302 (E_RNA) where: Base-Base interactions energy: -1095.251 where: short stacking energy: -459.296 Base-Backbone interact. energy: -1.643 local terms energy: -503.207611 where: bonds (distance) C4'-P energy: -90.920 bonds (distance) P-C4' energy: -87.885 flat angles C4'-P-C4' energy: -106.330 flat angles P-C4'-P energy: -72.050 tors. eta vs tors. theta energy: -146.022 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1552.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.476130 (E_RNA) where: Base-Base interactions energy: -1090.479 where: short stacking energy: -446.530 Base-Backbone interact. energy: -0.542 local terms energy: -468.455020 where: bonds (distance) C4'-P energy: -73.398 bonds (distance) P-C4' energy: -94.973 flat angles C4'-P-C4' energy: -98.050 flat angles P-C4'-P energy: -72.638 tors. eta vs tors. theta energy: -129.396 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1484.766680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.766680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.762773 (E_RNA) where: Base-Base interactions energy: -1032.715 where: short stacking energy: -440.301 Base-Backbone interact. energy: -4.068 local terms energy: -450.980221 where: bonds (distance) C4'-P energy: -89.799 bonds (distance) P-C4' energy: -74.546 flat angles C4'-P-C4' energy: -96.427 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1405.676255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.676255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.082074 (E_RNA) where: Base-Base interactions energy: -979.414 where: short stacking energy: -397.226 Base-Backbone interact. energy: 1.352 local terms energy: -442.020312 where: bonds (distance) C4'-P energy: -79.773 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -90.358 flat angles P-C4'-P energy: -64.407 tors. eta vs tors. theta energy: -127.899 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1370.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.440304 (E_RNA) where: Base-Base interactions energy: -939.044 where: short stacking energy: -375.110 Base-Backbone interact. energy: -2.965 local terms energy: -436.431693 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -88.174 flat angles C4'-P-C4' energy: -96.436 flat angles P-C4'-P energy: -59.931 tors. eta vs tors. theta energy: -107.506 Dist. restrs. and SS energy: 7.536 (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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1266.512243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.512243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.335276 (E_RNA) where: Base-Base interactions energy: -887.595 where: short stacking energy: -359.950 Base-Backbone interact. energy: -1.900 local terms energy: -379.839804 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -87.511 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1015.428854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.428854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.385241 (E_RNA) where: Base-Base interactions energy: -696.877 where: short stacking energy: -296.410 Base-Backbone interact. energy: 3.641 local terms energy: -327.149076 where: bonds (distance) C4'-P energy: -70.987 bonds (distance) P-C4' energy: -78.814 flat angles C4'-P-C4' energy: -73.680 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -895.505006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.505006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.762574 (E_RNA) where: Base-Base interactions energy: -569.780 where: short stacking energy: -259.426 Base-Backbone interact. energy: 0.046 local terms energy: -330.028332 where: bonds (distance) C4'-P energy: -80.014 bonds (distance) P-C4' energy: -73.353 flat angles C4'-P-C4' energy: -80.802 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -56.401 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -852.369322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.369322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.863784 (E_RNA) where: Base-Base interactions energy: -561.085 where: short stacking energy: -245.881 Base-Backbone interact. energy: -2.019 local terms energy: -300.759653 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 11.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -740.005854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.005854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.207374 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -189.032 Base-Backbone interact. energy: -1.122 local terms energy: -263.846706 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -80.671 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -24.702 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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1591.405000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.405000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.478878 (E_RNA) where: Base-Base interactions energy: -1083.226 where: short stacking energy: -448.327 Base-Backbone interact. energy: -5.087 local terms energy: -508.165267 where: bonds (distance) C4'-P energy: -84.588 bonds (distance) P-C4' energy: -99.646 flat angles C4'-P-C4' energy: -110.469 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -143.555 Dist. restrs. and SS energy: 5.074 (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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1542.194800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.194800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.473206 (E_RNA) where: Base-Base interactions energy: -1060.384 where: short stacking energy: -414.757 Base-Backbone interact. energy: -2.849 local terms energy: -486.239827 where: bonds (distance) C4'-P energy: -94.129 bonds (distance) P-C4' energy: -83.866 flat angles C4'-P-C4' energy: -106.001 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -139.880 Dist. restrs. and SS energy: 7.278 (S_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: 138 Temperature: 1.000000 Total energy: -1501.225618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.225618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.480926 (E_RNA) where: Base-Base interactions energy: -1019.707 where: short stacking energy: -437.767 Base-Backbone interact. energy: -2.821 local terms energy: -479.953037 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -94.955 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -134.019 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1461.742278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.742278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.387903 (E_RNA) where: Base-Base interactions energy: -1024.804 where: short stacking energy: -412.125 Base-Backbone interact. energy: -1.723 local terms energy: -449.860167 where: bonds (distance) C4'-P energy: -93.695 bonds (distance) P-C4' energy: -78.261 flat angles C4'-P-C4' energy: -85.519 flat angles P-C4'-P energy: -69.193 tors. eta vs tors. theta energy: -123.192 Dist. restrs. and SS energy: 14.646 (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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1353.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.425829 (E_RNA) where: Base-Base interactions energy: -945.035 where: short stacking energy: -371.532 Base-Backbone interact. energy: -3.042 local terms energy: -417.348456 where: bonds (distance) C4'-P energy: -82.968 bonds (distance) P-C4' energy: -93.468 flat angles C4'-P-C4' energy: -83.211 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -104.624 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1280.683053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.716075 (E_RNA) where: Base-Base interactions energy: -879.676 where: short stacking energy: -348.050 Base-Backbone interact. energy: 0.369 local terms energy: -404.409396 where: bonds (distance) C4'-P energy: -81.917 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -97.817 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -101.100 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1067.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.166017 (E_RNA) where: Base-Base interactions energy: -713.444 where: short stacking energy: -302.129 Base-Backbone interact. energy: 0.175 local terms energy: -362.897920 where: bonds (distance) C4'-P energy: -71.193 bonds (distance) P-C4' energy: -85.321 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -898.204732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.204732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.744641 (E_RNA) where: Base-Base interactions energy: -557.108 where: short stacking energy: -241.757 Base-Backbone interact. energy: 1.583 local terms energy: -344.219390 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -54.856 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -772.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.721746 (E_RNA) where: Base-Base interactions energy: -512.803 where: short stacking energy: -210.201 Base-Backbone interact. energy: -1.094 local terms energy: -273.824954 where: bonds (distance) C4'-P energy: -78.782 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 15.577 (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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -791.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.314690 (E_RNA) where: Base-Base interactions energy: -503.839 where: short stacking energy: -221.948 Base-Backbone interact. energy: 0.375 local terms energy: -291.850380 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -84.286 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1609.158113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.158113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.111732 (E_RNA) where: Base-Base interactions energy: -1103.161 where: short stacking energy: -455.763 Base-Backbone interact. energy: -1.561 local terms energy: -506.388960 where: bonds (distance) C4'-P energy: -96.523 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -100.858 flat angles P-C4'-P energy: -73.184 tors. eta vs tors. theta energy: -137.878 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1569.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.844230 (E_RNA) where: Base-Base interactions energy: -1096.001 where: short stacking energy: -447.363 Base-Backbone interact. energy: -1.685 local terms energy: -478.158662 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -95.121 flat angles C4'-P-C4' energy: -105.036 flat angles P-C4'-P energy: -62.765 tors. eta vs tors. theta energy: -131.080 Dist. restrs. and SS energy: 6.647 (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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1478.256820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.256820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.293392 (E_RNA) where: Base-Base interactions energy: -1020.630 where: short stacking energy: -428.166 Base-Backbone interact. energy: -0.874 local terms energy: -458.789687 where: bonds (distance) C4'-P energy: -85.348 bonds (distance) P-C4' energy: -85.420 flat angles C4'-P-C4' energy: -95.295 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -133.317 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1426.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.430439 (E_RNA) where: Base-Base interactions energy: -1002.584 where: short stacking energy: -422.412 Base-Backbone interact. energy: -2.111 local terms energy: -437.734604 where: bonds (distance) C4'-P energy: -68.588 bonds (distance) P-C4' energy: -81.674 flat angles C4'-P-C4' energy: -97.193 flat angles P-C4'-P energy: -67.659 tors. eta vs tors. theta energy: -122.621 Dist. restrs. and SS energy: 15.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1415.429786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.429786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.472678 (E_RNA) where: Base-Base interactions energy: -996.925 where: short stacking energy: -404.506 Base-Backbone interact. energy: -1.619 local terms energy: -429.928582 where: bonds (distance) C4'-P energy: -76.633 bonds (distance) P-C4' energy: -81.661 flat angles C4'-P-C4' energy: -96.605 flat angles P-C4'-P energy: -49.455 tors. eta vs tors. theta energy: -125.575 Dist. restrs. and SS energy: 13.043 (S_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: 139 Temperature: 1.150000 Total energy: -1257.430161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.430161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.020562 (E_RNA) where: Base-Base interactions energy: -860.542 where: short stacking energy: -351.916 Base-Backbone interact. energy: -1.339 local terms energy: -397.140040 where: bonds (distance) C4'-P energy: -78.761 bonds (distance) P-C4' energy: -84.533 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -51.602 tors. eta vs tors. theta energy: -96.843 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1081.739933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.739933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.767792 (E_RNA) where: Base-Base interactions energy: -707.801 where: short stacking energy: -288.753 Base-Backbone interact. energy: 0.639 local terms energy: -379.605165 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -82.022 flat angles C4'-P-C4' energy: -88.912 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -82.620 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -844.943073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.943073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.275722 (E_RNA) where: Base-Base interactions energy: -539.596 where: short stacking energy: -239.909 Base-Backbone interact. energy: -0.629 local terms energy: -311.050293 where: bonds (distance) C4'-P energy: -76.413 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -82.868 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -848.505835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.505835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.374197 (E_RNA) where: Base-Base interactions energy: -551.091 where: short stacking energy: -248.455 Base-Backbone interact. energy: -1.916 local terms energy: -301.367275 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -75.086 flat angles C4'-P-C4' energy: -80.655 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -826.210985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.210985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.291375 (E_RNA) where: Base-Base interactions energy: -519.793 where: short stacking energy: -220.976 Base-Backbone interact. energy: 8.288 local terms energy: -319.786360 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -71.712 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -50.035 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: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1588.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.859728 (E_RNA) where: Base-Base interactions energy: -1097.958 where: short stacking energy: -444.301 Base-Backbone interact. energy: 3.732 local terms energy: -496.633770 where: bonds (distance) C4'-P energy: -96.408 bonds (distance) P-C4' energy: -99.182 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -134.823 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1546.228568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.228568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.879142 (E_RNA) where: Base-Base interactions energy: -1065.070 where: short stacking energy: -451.850 Base-Backbone interact. energy: 0.303 local terms energy: -487.111366 where: bonds (distance) C4'-P energy: -87.703 bonds (distance) P-C4' energy: -88.435 flat angles C4'-P-C4' energy: -98.841 flat angles P-C4'-P energy: -68.581 tors. eta vs tors. theta energy: -143.552 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1510.108402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.108402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.804036 (E_RNA) where: Base-Base interactions energy: -1045.382 where: short stacking energy: -432.802 Base-Backbone interact. energy: -0.059 local terms energy: -479.362584 where: bonds (distance) C4'-P energy: -87.403 bonds (distance) P-C4' energy: -93.572 flat angles C4'-P-C4' energy: -98.165 flat angles P-C4'-P energy: -67.327 tors. eta vs tors. theta energy: -132.895 Dist. restrs. and SS energy: 14.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1460.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.743430 (E_RNA) where: Base-Base interactions energy: -1015.665 where: short stacking energy: -427.015 Base-Backbone interact. energy: -3.354 local terms energy: -442.724677 where: bonds (distance) C4'-P energy: -91.560 bonds (distance) P-C4' energy: -78.038 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -128.872 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: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1419.961705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.961705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.189559 (E_RNA) where: Base-Base interactions energy: -1002.466 where: short stacking energy: -421.312 Base-Backbone interact. energy: -1.552 local terms energy: -425.171264 where: bonds (distance) C4'-P energy: -84.701 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -104.350 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -122.361 Dist. restrs. and SS energy: 9.228 (S_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: 140 Temperature: 1.150000 Total energy: -1340.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.264356 (E_RNA) where: Base-Base interactions energy: -903.659 where: short stacking energy: -384.474 Base-Backbone interact. energy: -5.431 local terms energy: -436.173724 where: bonds (distance) C4'-P energy: -84.939 bonds (distance) P-C4' energy: -87.431 flat angles C4'-P-C4' energy: -97.245 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -104.963 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1058.691842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.691842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.322306 (E_RNA) where: Base-Base interactions energy: -727.794 where: short stacking energy: -310.323 Base-Backbone interact. energy: -2.249 local terms energy: -333.278997 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -76.014 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 4.630 (S_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: 140 Temperature: 1.250000 Total energy: -951.697519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.697519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.723817 (E_RNA) where: Base-Base interactions energy: -594.955 where: short stacking energy: -240.509 Base-Backbone interact. energy: 0.070 local terms energy: -364.838902 where: bonds (distance) C4'-P energy: -92.140 bonds (distance) P-C4' energy: -77.049 flat angles C4'-P-C4' energy: -87.484 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -850.157957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.157957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.456302 (E_RNA) where: Base-Base interactions energy: -532.854 where: short stacking energy: -245.323 Base-Backbone interact. energy: -1.468 local terms energy: -321.134495 where: bonds (distance) C4'-P energy: -73.128 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -765.583914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.898631 (E_RNA) where: Base-Base interactions energy: -487.722 where: short stacking energy: -204.005 Base-Backbone interact. energy: 6.223 local terms energy: -289.399212 where: bonds (distance) C4'-P energy: -67.943 bonds (distance) P-C4' energy: -69.283 flat angles C4'-P-C4' energy: -77.181 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1589.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.872374 (E_RNA) where: Base-Base interactions energy: -1098.227 where: short stacking energy: -434.528 Base-Backbone interact. energy: -2.458 local terms energy: -491.187736 where: bonds (distance) C4'-P energy: -90.135 bonds (distance) P-C4' energy: -88.396 flat angles C4'-P-C4' energy: -105.828 flat angles P-C4'-P energy: -74.542 tors. eta vs tors. theta energy: -132.286 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1538.543271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.543271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.788976 (E_RNA) where: Base-Base interactions energy: -1093.755 where: short stacking energy: -452.611 Base-Backbone interact. energy: 5.316 local terms energy: -463.350053 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -87.616 flat angles C4'-P-C4' energy: -101.591 flat angles P-C4'-P energy: -60.646 tors. eta vs tors. theta energy: -134.354 Dist. restrs. and SS energy: 13.246 (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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1494.778088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.778088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.105150 (E_RNA) where: Base-Base interactions energy: -1030.253 where: short stacking energy: -430.039 Base-Backbone interact. energy: -2.526 local terms energy: -467.326379 where: bonds (distance) C4'-P energy: -82.011 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -92.728 flat angles P-C4'-P energy: -68.234 tors. eta vs tors. theta energy: -145.444 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1471.926125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.926125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.334098 (E_RNA) where: Base-Base interactions energy: -1009.025 where: short stacking energy: -403.596 Base-Backbone interact. energy: -2.582 local terms energy: -462.727213 where: bonds (distance) C4'-P energy: -87.204 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -105.111 flat angles P-C4'-P energy: -65.056 tors. eta vs tors. theta energy: -130.744 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1439.600413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.600413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.253753 (E_RNA) where: Base-Base interactions energy: -985.542 where: short stacking energy: -417.261 Base-Backbone interact. energy: -0.692 local terms energy: -465.019769 where: bonds (distance) C4'-P energy: -86.089 bonds (distance) P-C4' energy: -87.667 flat angles C4'-P-C4' energy: -98.922 flat angles P-C4'-P energy: -67.329 tors. eta vs tors. theta energy: -125.013 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1292.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.682082 (E_RNA) where: Base-Base interactions energy: -896.329 where: short stacking energy: -362.657 Base-Backbone interact. energy: -2.008 local terms energy: -399.345219 where: bonds (distance) C4'-P energy: -79.725 bonds (distance) P-C4' energy: -89.561 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -99.845 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1074.214088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.214088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.560026 (E_RNA) where: Base-Base interactions energy: -736.257 where: short stacking energy: -314.224 Base-Backbone interact. energy: 2.851 local terms energy: -350.153633 where: bonds (distance) C4'-P energy: -75.941 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -79.922 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: 9.346 (S_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: 141 Temperature: 1.250000 Total energy: -940.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.429238 (E_RNA) where: Base-Base interactions energy: -606.627 where: short stacking energy: -249.039 Base-Backbone interact. energy: -0.023 local terms energy: -344.779320 where: bonds (distance) C4'-P energy: -71.684 bonds (distance) P-C4' energy: -95.713 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -826.427920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.427920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.660142 (E_RNA) where: Base-Base interactions energy: -515.639 where: short stacking energy: -229.691 Base-Backbone interact. energy: -1.619 local terms energy: -312.402204 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -72.558 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -51.906 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -721.256567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.256567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.574978 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -197.480 Base-Backbone interact. energy: 1.896 local terms energy: -270.764358 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -80.021 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 17.318 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1579.644179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.644179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.820425 (E_RNA) where: Base-Base interactions energy: -1084.810 where: short stacking energy: -435.894 Base-Backbone interact. energy: -2.812 local terms energy: -494.198364 where: bonds (distance) C4'-P energy: -97.775 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -131.442 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1530.323645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.323645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.941694 (E_RNA) where: Base-Base interactions energy: -1069.513 where: short stacking energy: -460.373 Base-Backbone interact. energy: -2.604 local terms energy: -471.825098 where: bonds (distance) C4'-P energy: -88.611 bonds (distance) P-C4' energy: -91.447 flat angles C4'-P-C4' energy: -90.016 flat angles P-C4'-P energy: -64.052 tors. eta vs tors. theta energy: -137.698 Dist. restrs. and SS energy: 13.618 (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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1519.500360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.500360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.097128 (E_RNA) where: Base-Base interactions energy: -1068.017 where: short stacking energy: -450.611 Base-Backbone interact. energy: 0.735 local terms energy: -455.815105 where: bonds (distance) C4'-P energy: -75.579 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -100.272 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -138.018 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1421.764648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.764648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.374322 (E_RNA) where: Base-Base interactions energy: -946.786 where: short stacking energy: -396.583 Base-Backbone interact. energy: -1.845 local terms energy: -475.742922 where: bonds (distance) C4'-P energy: -92.518 bonds (distance) P-C4' energy: -92.566 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -66.167 tors. eta vs tors. theta energy: -118.006 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1412.175253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.175253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.315173 (E_RNA) where: Base-Base interactions energy: -961.102 where: short stacking energy: -413.975 Base-Backbone interact. energy: -1.867 local terms energy: -462.347011 where: bonds (distance) C4'-P energy: -80.971 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -98.202 flat angles P-C4'-P energy: -62.790 tors. eta vs tors. theta energy: -130.623 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1319.310367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.310367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.846223 (E_RNA) where: Base-Base interactions energy: -931.256 where: short stacking energy: -382.839 Base-Backbone interact. energy: -2.775 local terms energy: -388.815358 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -75.176 flat angles C4'-P-C4' energy: -88.905 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -103.830 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1080.708692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.708692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.506750 (E_RNA) where: Base-Base interactions energy: -728.468 where: short stacking energy: -290.556 Base-Backbone interact. energy: -1.374 local terms energy: -357.664280 where: bonds (distance) C4'-P energy: -76.032 bonds (distance) P-C4' energy: -85.131 flat angles C4'-P-C4' energy: -84.137 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -931.753978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.753978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.115719 (E_RNA) where: Base-Base interactions energy: -613.851 where: short stacking energy: -267.361 Base-Backbone interact. energy: -3.170 local terms energy: -326.094811 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 11.362 (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: 142 Temperature: 1.300000 Total energy: -817.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.598777 (E_RNA) where: Base-Base interactions energy: -521.482 where: short stacking energy: -209.511 Base-Backbone interact. energy: 2.044 local terms energy: -306.160950 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 7.754 (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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -742.535719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.535719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.409441 (E_RNA) where: Base-Base interactions energy: -463.836 where: short stacking energy: -198.330 Base-Backbone interact. energy: -1.185 local terms energy: -289.387539 where: bonds (distance) C4'-P energy: -79.944 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 11.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1590.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.563137 (E_RNA) where: Base-Base interactions energy: -1098.759 where: short stacking energy: -454.513 Base-Backbone interact. energy: -2.385 local terms energy: -491.418921 where: bonds (distance) C4'-P energy: -90.422 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -103.011 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -135.533 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1538.409332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.409332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.213015 (E_RNA) where: Base-Base interactions energy: -1061.397 where: short stacking energy: -456.142 Base-Backbone interact. energy: -0.923 local terms energy: -480.893307 where: bonds (distance) C4'-P energy: -85.595 bonds (distance) P-C4' energy: -90.883 flat angles C4'-P-C4' energy: -100.402 flat angles P-C4'-P energy: -65.169 tors. eta vs tors. theta energy: -138.845 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1469.475145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.475145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.102075 (E_RNA) where: Base-Base interactions energy: -1013.981 where: short stacking energy: -418.742 Base-Backbone interact. energy: -1.205 local terms energy: -470.915737 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -86.250 flat angles C4'-P-C4' energy: -99.980 flat angles P-C4'-P energy: -75.448 tors. eta vs tors. theta energy: -130.687 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1454.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.346511 (E_RNA) where: Base-Base interactions energy: -980.858 where: short stacking energy: -425.479 Base-Backbone interact. energy: -2.595 local terms energy: -471.893038 where: bonds (distance) C4'-P energy: -90.705 bonds (distance) P-C4' energy: -78.331 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -134.939 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1435.126969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.126969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.856021 (E_RNA) where: Base-Base interactions energy: -1010.797 where: short stacking energy: -419.506 Base-Backbone interact. energy: -1.501 local terms energy: -429.558019 where: bonds (distance) C4'-P energy: -78.835 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -97.993 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: -117.060 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1218.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.093982 (E_RNA) where: Base-Base interactions energy: -837.471 where: short stacking energy: -344.824 Base-Backbone interact. energy: 4.730 local terms energy: -386.352935 where: bonds (distance) C4'-P energy: -81.924 bonds (distance) P-C4' energy: -78.300 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -85.581 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1079.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.158967 (E_RNA) where: Base-Base interactions energy: -752.811 where: short stacking energy: -320.249 Base-Backbone interact. energy: -1.444 local terms energy: -332.903754 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -909.974833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.974833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.104749 (E_RNA) where: Base-Base interactions energy: -616.248 where: short stacking energy: -272.189 Base-Backbone interact. energy: -3.215 local terms energy: -298.641358 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -69.998 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -870.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.471198 (E_RNA) where: Base-Base interactions energy: -584.048 where: short stacking energy: -263.148 Base-Backbone interact. energy: 7.023 local terms energy: -307.446867 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -756.517290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.517290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.488973 (E_RNA) where: Base-Base interactions energy: -472.806 where: short stacking energy: -222.812 Base-Backbone interact. energy: -0.904 local terms energy: -298.778351 where: bonds (distance) C4'-P energy: -71.948 bonds (distance) P-C4' energy: -75.239 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1571.737341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.737341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.986856 (E_RNA) where: Base-Base interactions energy: -1071.107 where: short stacking energy: -473.011 Base-Backbone interact. energy: -0.498 local terms energy: -507.381639 where: bonds (distance) C4'-P energy: -97.628 bonds (distance) P-C4' energy: -81.997 flat angles C4'-P-C4' energy: -102.203 flat angles P-C4'-P energy: -75.016 tors. eta vs tors. theta energy: -150.537 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1550.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.987801 (E_RNA) where: Base-Base interactions energy: -1062.832 where: short stacking energy: -433.008 Base-Backbone interact. energy: -1.083 local terms energy: -489.072620 where: bonds (distance) C4'-P energy: -94.183 bonds (distance) P-C4' energy: -86.980 flat angles C4'-P-C4' energy: -100.940 flat angles P-C4'-P energy: -74.589 tors. eta vs tors. theta energy: -132.380 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1452.618714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.618714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.087738 (E_RNA) where: Base-Base interactions energy: -1007.055 where: short stacking energy: -400.096 Base-Backbone interact. energy: -1.854 local terms energy: -459.179484 where: bonds (distance) C4'-P energy: -81.031 bonds (distance) P-C4' energy: -92.038 flat angles C4'-P-C4' energy: -92.601 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -130.608 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1464.899639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.899639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.256735 (E_RNA) where: Base-Base interactions energy: -1009.993 where: short stacking energy: -420.990 Base-Backbone interact. energy: -1.561 local terms energy: -454.702446 where: bonds (distance) C4'-P energy: -74.022 bonds (distance) P-C4' energy: -84.068 flat angles C4'-P-C4' energy: -98.045 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -128.690 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1408.994973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.994973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.277816 (E_RNA) where: Base-Base interactions energy: -947.312 where: short stacking energy: -417.694 Base-Backbone interact. energy: -3.497 local terms energy: -467.468740 where: bonds (distance) C4'-P energy: -93.158 bonds (distance) P-C4' energy: -90.652 flat angles C4'-P-C4' energy: -96.775 flat angles P-C4'-P energy: -58.273 tors. eta vs tors. theta energy: -128.611 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1239.505676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.505676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.043389 (E_RNA) where: Base-Base interactions energy: -868.794 where: short stacking energy: -362.934 Base-Backbone interact. energy: 0.590 local terms energy: -373.840011 where: bonds (distance) C4'-P energy: -76.868 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -90.979 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -88.323 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1092.893029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.893029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.140280 (E_RNA) where: Base-Base interactions energy: -755.145 where: short stacking energy: -306.080 Base-Backbone interact. energy: -0.713 local terms energy: -343.282083 where: bonds (distance) C4'-P energy: -72.800 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -70.775 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -953.029938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.029938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.641846 (E_RNA) where: Base-Base interactions energy: -619.308 where: short stacking energy: -253.236 Base-Backbone interact. energy: 1.433 local terms energy: -337.766889 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -70.071 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -895.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.902949 (E_RNA) where: Base-Base interactions energy: -573.830 where: short stacking energy: -252.085 Base-Backbone interact. energy: -1.013 local terms energy: -330.060121 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -85.170 flat angles C4'-P-C4' energy: -75.555 flat angles P-C4'-P energy: -43.863 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -789.537365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.537365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.059939 (E_RNA) where: Base-Base interactions energy: -488.723 where: short stacking energy: -199.611 Base-Backbone interact. energy: -3.172 local terms energy: -302.164572 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1601.122259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.122259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.821533 (E_RNA) where: Base-Base interactions energy: -1105.804 where: short stacking energy: -481.901 Base-Backbone interact. energy: -1.455 local terms energy: -500.562079 where: bonds (distance) C4'-P energy: -87.193 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -105.622 flat angles P-C4'-P energy: -75.809 tors. eta vs tors. theta energy: -149.368 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1544.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.966177 (E_RNA) where: Base-Base interactions energy: -1062.810 where: short stacking energy: -448.146 Base-Backbone interact. energy: -2.957 local terms energy: -485.199838 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -84.578 flat angles C4'-P-C4' energy: -99.442 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -143.595 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1468.366759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.366759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.635970 (E_RNA) where: Base-Base interactions energy: -1035.719 where: short stacking energy: -437.368 Base-Backbone interact. energy: -2.076 local terms energy: -446.841534 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -101.768 flat angles P-C4'-P energy: -61.947 tors. eta vs tors. theta energy: -131.921 Dist. restrs. and SS energy: 16.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1489.863841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.863841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.108671 (E_RNA) where: Base-Base interactions energy: -1023.417 where: short stacking energy: -427.632 Base-Backbone interact. energy: -1.146 local terms energy: -466.545534 where: bonds (distance) C4'-P energy: -82.883 bonds (distance) P-C4' energy: -92.888 flat angles C4'-P-C4' energy: -91.312 flat angles P-C4'-P energy: -65.022 tors. eta vs tors. theta energy: -134.441 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1431.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.404229 (E_RNA) where: Base-Base interactions energy: -1006.358 where: short stacking energy: -412.037 Base-Backbone interact. energy: 2.774 local terms energy: -439.820451 where: bonds (distance) C4'-P energy: -76.638 bonds (distance) P-C4' energy: -75.482 flat angles C4'-P-C4' energy: -97.866 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -129.658 Dist. restrs. and SS energy: 12.055 (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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1217.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.626776 (E_RNA) where: Base-Base interactions energy: -835.575 where: short stacking energy: -327.763 Base-Backbone interact. energy: -1.298 local terms energy: -382.754037 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -82.891 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -81.010 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1084.960594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.960594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.880672 (E_RNA) where: Base-Base interactions energy: -743.995 where: short stacking energy: -325.791 Base-Backbone interact. energy: 1.081 local terms energy: -350.967137 where: bonds (distance) C4'-P energy: -65.732 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -77.760 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -990.099349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.099349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.914342 (E_RNA) where: Base-Base interactions energy: -644.019 where: short stacking energy: -276.223 Base-Backbone interact. energy: -1.602 local terms energy: -348.293705 where: bonds (distance) C4'-P energy: -84.260 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -61.597 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -863.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.997073 (E_RNA) where: Base-Base interactions energy: -549.925 where: short stacking energy: -242.816 Base-Backbone interact. energy: -2.271 local terms energy: -313.800602 where: bonds (distance) C4'-P energy: -74.384 bonds (distance) P-C4' energy: -64.049 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -790.381698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.381698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.442714 (E_RNA) where: Base-Base interactions energy: -509.479 where: short stacking energy: -231.023 Base-Backbone interact. energy: -2.522 local terms energy: -282.442566 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -40.143 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1616.080501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.080501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.714412 (E_RNA) where: Base-Base interactions energy: -1121.498 where: short stacking energy: -455.945 Base-Backbone interact. energy: -1.055 local terms energy: -500.161480 where: bonds (distance) C4'-P energy: -87.373 bonds (distance) P-C4' energy: -96.923 flat angles C4'-P-C4' energy: -103.584 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -140.956 Dist. restrs. and SS energy: 6.634 (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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1539.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.257730 (E_RNA) where: Base-Base interactions energy: -1059.261 where: short stacking energy: -443.796 Base-Backbone interact. energy: -1.683 local terms energy: -484.313455 where: bonds (distance) C4'-P energy: -75.660 bonds (distance) P-C4' energy: -94.612 flat angles C4'-P-C4' energy: -104.804 flat angles P-C4'-P energy: -69.140 tors. eta vs tors. theta energy: -140.097 Dist. restrs. and SS energy: 5.880 (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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1492.794721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.794721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.345626 (E_RNA) where: Base-Base interactions energy: -1047.192 where: short stacking energy: -434.821 Base-Backbone interact. energy: -0.125 local terms energy: -457.028051 where: bonds (distance) C4'-P energy: -86.767 bonds (distance) P-C4' energy: -86.039 flat angles C4'-P-C4' energy: -91.704 flat angles P-C4'-P energy: -57.188 tors. eta vs tors. theta energy: -135.331 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1514.866877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.866877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.682483 (E_RNA) where: Base-Base interactions energy: -1049.651 where: short stacking energy: -435.792 Base-Backbone interact. energy: -2.760 local terms energy: -465.271821 where: bonds (distance) C4'-P energy: -86.164 bonds (distance) P-C4' energy: -85.044 flat angles C4'-P-C4' energy: -101.655 flat angles P-C4'-P energy: -55.828 tors. eta vs tors. theta energy: -136.580 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1430.284193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.284193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.302970 (E_RNA) where: Base-Base interactions energy: -1005.771 where: short stacking energy: -420.707 Base-Backbone interact. energy: -1.392 local terms energy: -433.139997 where: bonds (distance) C4'-P energy: -77.520 bonds (distance) P-C4' energy: -84.553 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -62.054 tors. eta vs tors. theta energy: -125.705 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1201.517377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.517377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.154254 (E_RNA) where: Base-Base interactions energy: -831.734 where: short stacking energy: -335.945 Base-Backbone interact. energy: -2.097 local terms energy: -369.322984 where: bonds (distance) C4'-P energy: -75.672 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -83.528 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1138.184820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.594169 (E_RNA) where: Base-Base interactions energy: -770.916 where: short stacking energy: -323.731 Base-Backbone interact. energy: -2.051 local terms energy: -372.627532 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -73.751 flat angles C4'-P-C4' energy: -91.317 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -83.908 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -919.674538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.758341 (E_RNA) where: Base-Base interactions energy: -621.543 where: short stacking energy: -265.122 Base-Backbone interact. energy: 2.137 local terms energy: -314.352525 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -79.226 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -827.461339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.461339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.234814 (E_RNA) where: Base-Base interactions energy: -534.850 where: short stacking energy: -234.715 Base-Backbone interact. energy: -1.021 local terms energy: -301.364251 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 9.773 (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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -833.759342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.759342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.577241 (E_RNA) where: Base-Base interactions energy: -533.043 where: short stacking energy: -226.846 Base-Backbone interact. energy: 0.108 local terms energy: -307.642026 where: bonds (distance) C4'-P energy: -74.008 bonds (distance) P-C4' energy: -74.062 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -57.900 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1599.845841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.845841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.695101 (E_RNA) where: Base-Base interactions energy: -1105.620 where: short stacking energy: -464.657 Base-Backbone interact. energy: 3.290 local terms energy: -503.365283 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -90.225 flat angles C4'-P-C4' energy: -112.834 flat angles P-C4'-P energy: -63.154 tors. eta vs tors. theta energy: -140.556 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1519.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.321586 (E_RNA) where: Base-Base interactions energy: -1043.462 where: short stacking energy: -440.503 Base-Backbone interact. energy: -2.053 local terms energy: -479.806063 where: bonds (distance) C4'-P energy: -85.714 bonds (distance) P-C4' energy: -87.593 flat angles C4'-P-C4' energy: -105.932 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -144.622 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1509.025244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.025244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.428800 (E_RNA) where: Base-Base interactions energy: -1047.252 where: short stacking energy: -419.570 Base-Backbone interact. energy: -6.850 local terms energy: -467.326713 where: bonds (distance) C4'-P energy: -87.276 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -100.880 flat angles P-C4'-P energy: -73.330 tors. eta vs tors. theta energy: -126.080 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1502.302514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.302514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.870048 (E_RNA) where: Base-Base interactions energy: -1030.374 where: short stacking energy: -426.428 Base-Backbone interact. energy: -1.988 local terms energy: -471.508143 where: bonds (distance) C4'-P energy: -79.608 bonds (distance) P-C4' energy: -90.085 flat angles C4'-P-C4' energy: -99.178 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -127.659 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1390.649506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.649506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.937601 (E_RNA) where: Base-Base interactions energy: -943.913 where: short stacking energy: -401.218 Base-Backbone interact. energy: -1.808 local terms energy: -456.216103 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -87.335 flat angles C4'-P-C4' energy: -105.701 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -117.984 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1195.219199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.219199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.903332 (E_RNA) where: Base-Base interactions energy: -815.017 where: short stacking energy: -322.812 Base-Backbone interact. energy: 6.213 local terms energy: -388.099814 where: bonds (distance) C4'-P energy: -82.148 bonds (distance) P-C4' energy: -94.753 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -84.854 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1169.579173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.579173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.887804 (E_RNA) where: Base-Base interactions energy: -800.946 where: short stacking energy: -326.202 Base-Backbone interact. energy: 3.678 local terms energy: -379.620102 where: bonds (distance) C4'-P energy: -69.882 bonds (distance) P-C4' energy: -88.841 flat angles C4'-P-C4' energy: -89.329 flat angles P-C4'-P energy: -51.535 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: 7.309 (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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -921.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.950548 (E_RNA) where: Base-Base interactions energy: -615.919 where: short stacking energy: -265.222 Base-Backbone interact. energy: 3.172 local terms energy: -320.203626 where: bonds (distance) C4'-P energy: -79.367 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 11.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -824.012036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.012036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.030808 (E_RNA) where: Base-Base interactions energy: -533.406 where: short stacking energy: -232.489 Base-Backbone interact. energy: 1.997 local terms energy: -304.621493 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -84.376 flat angles C4'-P-C4' energy: -68.025 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 12.019 (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: 147 Temperature: 1.350000 Total energy: -784.732859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.732859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.683244 (E_RNA) where: Base-Base interactions energy: -510.245 where: short stacking energy: -222.638 Base-Backbone interact. energy: 0.096 local terms energy: -280.534441 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -74.495 flat angles P-C4'-P energy: -52.481 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1605.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.010300 (E_RNA) where: Base-Base interactions energy: -1115.148 where: short stacking energy: -468.686 Base-Backbone interact. energy: -2.306 local terms energy: -494.555908 where: bonds (distance) C4'-P energy: -82.877 bonds (distance) P-C4' energy: -90.203 flat angles C4'-P-C4' energy: -108.147 flat angles P-C4'-P energy: -71.039 tors. eta vs tors. theta energy: -142.290 Dist. restrs. and SS energy: 6.202 (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: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1518.367482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.367482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.856798 (E_RNA) where: Base-Base interactions energy: -1055.440 where: short stacking energy: -442.030 Base-Backbone interact. energy: -1.810 local terms energy: -467.607467 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -82.790 flat angles C4'-P-C4' energy: -93.097 flat angles P-C4'-P energy: -65.527 tors. eta vs tors. theta energy: -144.495 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1554.901543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.901543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.850491 (E_RNA) where: Base-Base interactions energy: -1090.492 where: short stacking energy: -457.478 Base-Backbone interact. energy: -2.866 local terms energy: -463.492474 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -100.805 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -141.790 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1455.385140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.385140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.348983 (E_RNA) where: Base-Base interactions energy: -995.270 where: short stacking energy: -398.779 Base-Backbone interact. energy: -2.660 local terms energy: -470.419211 where: bonds (distance) C4'-P energy: -93.404 bonds (distance) P-C4' energy: -91.726 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -119.234 Dist. restrs. and SS energy: 12.964 (S_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: 148 Temperature: 1.100000 Total energy: -1390.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.335885 (E_RNA) where: Base-Base interactions energy: -971.628 where: short stacking energy: -413.048 Base-Backbone interact. energy: 2.901 local terms energy: -430.608703 where: bonds (distance) C4'-P energy: -91.707 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -90.937 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -119.455 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1176.644932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.644932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.354776 (E_RNA) where: Base-Base interactions energy: -803.848 where: short stacking energy: -307.445 Base-Backbone interact. energy: -1.431 local terms energy: -374.075508 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -84.574 flat angles C4'-P-C4' energy: -93.239 flat angles P-C4'-P energy: -54.004 tors. eta vs tors. theta energy: -76.090 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1189.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.589087 (E_RNA) where: Base-Base interactions energy: -822.784 where: short stacking energy: -341.049 Base-Backbone interact. energy: -1.407 local terms energy: -372.398756 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -89.216 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -82.511 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -910.137421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.137421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.704433 (E_RNA) where: Base-Base interactions energy: -607.234 where: short stacking energy: -252.897 Base-Backbone interact. energy: 2.943 local terms energy: -316.413497 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -81.543 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -890.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.217858 (E_RNA) where: Base-Base interactions energy: -582.845 where: short stacking energy: -256.619 Base-Backbone interact. energy: 0.076 local terms energy: -319.448295 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -819.217017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.217017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.242344 (E_RNA) where: Base-Base interactions energy: -523.301 where: short stacking energy: -245.582 Base-Backbone interact. energy: 0.409 local terms energy: -300.350778 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1598.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.558723 (E_RNA) where: Base-Base interactions energy: -1121.837 where: short stacking energy: -463.713 Base-Backbone interact. energy: -4.459 local terms energy: -479.262809 where: bonds (distance) C4'-P energy: -88.808 bonds (distance) P-C4' energy: -75.454 flat angles C4'-P-C4' energy: -103.875 flat angles P-C4'-P energy: -74.002 tors. eta vs tors. theta energy: -137.124 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1529.764665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.764665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.635891 (E_RNA) where: Base-Base interactions energy: -1066.653 where: short stacking energy: -449.399 Base-Backbone interact. energy: -0.966 local terms energy: -463.017794 where: bonds (distance) C4'-P energy: -72.607 bonds (distance) P-C4' energy: -95.959 flat angles C4'-P-C4' energy: -100.551 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -136.517 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1503.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.618131 (E_RNA) where: Base-Base interactions energy: -1034.750 where: short stacking energy: -451.301 Base-Backbone interact. energy: -1.322 local terms energy: -474.545958 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -94.184 flat angles C4'-P-C4' energy: -98.509 flat angles P-C4'-P energy: -59.340 tors. eta vs tors. theta energy: -147.206 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1442.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.082740 (E_RNA) where: Base-Base interactions energy: -1020.063 where: short stacking energy: -408.944 Base-Backbone interact. energy: -3.561 local terms energy: -433.458734 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -96.427 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -128.256 Dist. restrs. and SS energy: 14.459 (S_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: 149 Temperature: 1.100000 Total energy: -1434.455200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.455200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.268228 (E_RNA) where: Base-Base interactions energy: -1003.893 where: short stacking energy: -416.634 Base-Backbone interact. energy: -2.890 local terms energy: -437.485123 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -91.903 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -122.975 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1247.364602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.364602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.549334 (E_RNA) where: Base-Base interactions energy: -862.859 where: short stacking energy: -345.189 Base-Backbone interact. energy: -2.981 local terms energy: -390.709407 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -88.765 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -105.232 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1166.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.790006 (E_RNA) where: Base-Base interactions energy: -818.920 where: short stacking energy: -326.054 Base-Backbone interact. energy: -2.374 local terms energy: -349.496543 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -81.821 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -81.766 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -954.859268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.859268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.773367 (E_RNA) where: Base-Base interactions energy: -631.198 where: short stacking energy: -286.117 Base-Backbone interact. energy: -0.899 local terms energy: -331.675733 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -78.441 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -896.049023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.049023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.869482 (E_RNA) where: Base-Base interactions energy: -578.405 where: short stacking energy: -248.966 Base-Backbone interact. energy: -2.113 local terms energy: -323.352275 where: bonds (distance) C4'-P energy: -76.231 bonds (distance) P-C4' energy: -71.862 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -800.715438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.715438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.472904 (E_RNA) where: Base-Base interactions energy: -513.235 where: short stacking energy: -230.146 Base-Backbone interact. energy: 3.127 local terms energy: -301.365687 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -82.653 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1570.458959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.458959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.505416 (E_RNA) where: Base-Base interactions energy: -1082.232 where: short stacking energy: -460.979 Base-Backbone interact. energy: -4.564 local terms energy: -491.709896 where: bonds (distance) C4'-P energy: -85.234 bonds (distance) P-C4' energy: -97.295 flat angles C4'-P-C4' energy: -101.180 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -133.676 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1560.979503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.979503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.604893 (E_RNA) where: Base-Base interactions energy: -1071.588 where: short stacking energy: -451.739 Base-Backbone interact. energy: -0.299 local terms energy: -491.717975 where: bonds (distance) C4'-P energy: -100.013 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -102.531 flat angles P-C4'-P energy: -69.872 tors. eta vs tors. theta energy: -140.767 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1507.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.070263 (E_RNA) where: Base-Base interactions energy: -1035.242 where: short stacking energy: -462.815 Base-Backbone interact. energy: -1.420 local terms energy: -478.407271 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -103.729 flat angles P-C4'-P energy: -67.421 tors. eta vs tors. theta energy: -146.711 Dist. restrs. and SS energy: 7.126 (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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1436.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.024158 (E_RNA) where: Base-Base interactions energy: -1004.214 where: short stacking energy: -415.100 Base-Backbone interact. energy: -1.126 local terms energy: -445.683817 where: bonds (distance) C4'-P energy: -76.425 bonds (distance) P-C4' energy: -71.460 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -74.176 tors. eta vs tors. theta energy: -124.808 Dist. restrs. and SS energy: 14.302 (S_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: 150 Temperature: 1.100000 Total energy: -1442.673274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.673274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.911611 (E_RNA) where: Base-Base interactions energy: -1000.491 where: short stacking energy: -422.634 Base-Backbone interact. energy: -0.125 local terms energy: -452.296008 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -86.027 flat angles C4'-P-C4' energy: -101.559 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -123.633 Dist. restrs. and SS energy: 10.238 (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: 150 Temperature: 1.150000 Total energy: -1201.033021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.033021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.340519 (E_RNA) where: Base-Base interactions energy: -830.404 where: short stacking energy: -338.874 Base-Backbone interact. energy: 0.967 local terms energy: -381.903571 where: bonds (distance) C4'-P energy: -81.740 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -84.103 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -91.287 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -990.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.199000 (E_RNA) where: Base-Base interactions energy: -650.460 where: short stacking energy: -278.048 Base-Backbone interact. energy: -2.500 local terms energy: -343.238814 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -74.138 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 5.404 (S_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: 150 Temperature: 1.250000 Total energy: -1151.826702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.826702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.555637 (E_RNA) where: Base-Base interactions energy: -811.734 where: short stacking energy: -322.713 Base-Backbone interact. energy: -2.724 local terms energy: -343.098315 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -76.859 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -847.979099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.979099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.642128 (E_RNA) where: Base-Base interactions energy: -529.049 where: short stacking energy: -238.892 Base-Backbone interact. energy: 1.451 local terms energy: -324.044122 where: bonds (distance) C4'-P energy: -82.629 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -791.423276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.423276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.381990 (E_RNA) where: Base-Base interactions energy: -503.465 where: short stacking energy: -228.726 Base-Backbone interact. energy: -2.566 local terms energy: -294.350251 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -80.739 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1591.060034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.060034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.440847 (E_RNA) where: Base-Base interactions energy: -1124.378 where: short stacking energy: -450.625 Base-Backbone interact. energy: -0.821 local terms energy: -472.242238 where: bonds (distance) C4'-P energy: -80.398 bonds (distance) P-C4' energy: -86.309 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -70.904 tors. eta vs tors. theta energy: -140.431 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1554.499010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.499010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.309620 (E_RNA) where: Base-Base interactions energy: -1076.411 where: short stacking energy: -441.726 Base-Backbone interact. energy: 1.066 local terms energy: -481.964438 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -86.875 flat angles C4'-P-C4' energy: -103.049 flat angles P-C4'-P energy: -73.462 tors. eta vs tors. theta energy: -133.335 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1514.141340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.141340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.818964 (E_RNA) where: Base-Base interactions energy: -1036.211 where: short stacking energy: -460.018 Base-Backbone interact. energy: -3.524 local terms energy: -480.084290 where: bonds (distance) C4'-P energy: -89.687 bonds (distance) P-C4' energy: -94.650 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -58.024 tors. eta vs tors. theta energy: -139.357 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1455.143911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.143911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.331236 (E_RNA) where: Base-Base interactions energy: -1019.569 where: short stacking energy: -423.574 Base-Backbone interact. energy: -0.925 local terms energy: -448.837283 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -80.396 flat angles C4'-P-C4' energy: -101.935 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -126.845 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1415.426626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.426626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.562424 (E_RNA) where: Base-Base interactions energy: -1006.463 where: short stacking energy: -416.844 Base-Backbone interact. energy: 0.581 local terms energy: -418.680356 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -97.477 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -115.657 Dist. restrs. and SS energy: 9.136 (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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1228.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.798347 (E_RNA) where: Base-Base interactions energy: -856.662 where: short stacking energy: -355.264 Base-Backbone interact. energy: -0.326 local terms energy: -379.810238 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -72.236 flat angles C4'-P-C4' energy: -86.212 flat angles P-C4'-P energy: -54.245 tors. eta vs tors. theta energy: -109.006 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -935.689419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.689419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.065785 (E_RNA) where: Base-Base interactions energy: -621.250 where: short stacking energy: -256.394 Base-Backbone interact. energy: -0.949 local terms energy: -316.867234 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -87.203 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1115.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.320848 (E_RNA) where: Base-Base interactions energy: -766.425 where: short stacking energy: -297.269 Base-Backbone interact. energy: -1.408 local terms energy: -356.487601 where: bonds (distance) C4'-P energy: -65.124 bonds (distance) P-C4' energy: -72.152 flat angles C4'-P-C4' energy: -84.903 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -811.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.441396 (E_RNA) where: Base-Base interactions energy: -523.122 where: short stacking energy: -235.463 Base-Backbone interact. energy: 4.486 local terms energy: -298.805087 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -83.478 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -764.851738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.851738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.247540 (E_RNA) where: Base-Base interactions energy: -478.345 where: short stacking energy: -210.939 Base-Backbone interact. energy: -1.160 local terms energy: -296.741872 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1573.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.335416 (E_RNA) where: Base-Base interactions energy: -1100.047 where: short stacking energy: -441.946 Base-Backbone interact. energy: -2.467 local terms energy: -474.821886 where: bonds (distance) C4'-P energy: -91.201 bonds (distance) P-C4' energy: -89.959 flat angles C4'-P-C4' energy: -99.770 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -134.145 Dist. restrs. and SS energy: 3.922 (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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1563.193448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.449717 (E_RNA) where: Base-Base interactions energy: -1082.228 where: short stacking energy: -453.106 Base-Backbone interact. energy: -4.197 local terms energy: -478.024772 where: bonds (distance) C4'-P energy: -79.162 bonds (distance) P-C4' energy: -91.908 flat angles C4'-P-C4' energy: -106.675 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -130.424 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: 152 Temperature: 1.000000 Total energy: -1530.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.926186 (E_RNA) where: Base-Base interactions energy: -1046.255 where: short stacking energy: -445.112 Base-Backbone interact. energy: -2.291 local terms energy: -488.380395 where: bonds (distance) C4'-P energy: -85.682 bonds (distance) P-C4' energy: -92.126 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -70.055 tors. eta vs tors. theta energy: -146.919 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1451.304735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.304735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.173085 (E_RNA) where: Base-Base interactions energy: -1006.451 where: short stacking energy: -417.245 Base-Backbone interact. energy: -3.776 local terms energy: -456.945574 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -83.177 flat angles C4'-P-C4' energy: -100.499 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -130.470 Dist. restrs. and SS energy: 15.868 (S_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: 152 Temperature: 1.100000 Total energy: -1431.249517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.249517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.911665 (E_RNA) where: Base-Base interactions energy: -983.817 where: short stacking energy: -397.568 Base-Backbone interact. energy: -0.531 local terms energy: -455.563488 where: bonds (distance) C4'-P energy: -75.940 bonds (distance) P-C4' energy: -88.349 flat angles C4'-P-C4' energy: -95.923 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -123.462 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. 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: -1289.193052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.193052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.593903 (E_RNA) where: Base-Base interactions energy: -897.390 where: short stacking energy: -364.733 Base-Backbone interact. energy: -1.144 local terms energy: -402.060301 where: bonds (distance) C4'-P energy: -78.630 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -88.394 flat angles P-C4'-P energy: -54.170 tors. eta vs tors. theta energy: -96.088 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1156.673426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.673426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.128775 (E_RNA) where: Base-Base interactions energy: -794.175 where: short stacking energy: -309.999 Base-Backbone interact. energy: -0.357 local terms energy: -373.597254 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -96.933 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -938.647075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.647075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.645504 (E_RNA) where: Base-Base interactions energy: -636.575 where: short stacking energy: -280.207 Base-Backbone interact. energy: 3.232 local terms energy: -318.302074 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 12.998 (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: 152 Temperature: 1.300000 Total energy: -840.894140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.894140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.123491 (E_RNA) where: Base-Base interactions energy: -511.531 where: short stacking energy: -242.808 Base-Backbone interact. energy: 4.581 local terms energy: -342.172947 where: bonds (distance) C4'-P energy: -73.323 bonds (distance) P-C4' energy: -87.458 flat angles C4'-P-C4' energy: -83.265 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 8.229 (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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -809.131917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.022677 (E_RNA) where: Base-Base interactions energy: -502.712 where: short stacking energy: -232.351 Base-Backbone interact. energy: -3.324 local terms energy: -315.986448 where: bonds (distance) C4'-P energy: -88.128 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -65.726 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1569.893966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.893966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.743166 (E_RNA) where: Base-Base interactions energy: -1093.807 where: short stacking energy: -475.209 Base-Backbone interact. energy: -0.783 local terms energy: -481.152342 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -107.363 flat angles P-C4'-P energy: -65.323 tors. eta vs tors. theta energy: -135.864 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1552.649810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.649810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.916916 (E_RNA) where: Base-Base interactions energy: -1060.919 where: short stacking energy: -442.430 Base-Backbone interact. energy: -3.462 local terms energy: -490.535068 where: bonds (distance) C4'-P energy: -103.107 bonds (distance) P-C4' energy: -87.083 flat angles C4'-P-C4' energy: -97.705 flat angles P-C4'-P energy: -65.081 tors. eta vs tors. theta energy: -137.560 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1500.262422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.262422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.268417 (E_RNA) where: Base-Base interactions energy: -1042.615 where: short stacking energy: -438.452 Base-Backbone interact. energy: 0.439 local terms energy: -464.092383 where: bonds (distance) C4'-P energy: -79.114 bonds (distance) P-C4' energy: -88.013 flat angles C4'-P-C4' energy: -97.245 flat angles P-C4'-P energy: -60.169 tors. eta vs tors. theta energy: -139.550 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1472.356852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.356852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.441465 (E_RNA) where: Base-Base interactions energy: -1018.718 where: short stacking energy: -424.992 Base-Backbone interact. energy: 2.253 local terms energy: -464.976919 where: bonds (distance) C4'-P energy: -85.133 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -101.248 flat angles P-C4'-P energy: -70.533 tors. eta vs tors. theta energy: -128.994 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1410.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.158330 (E_RNA) where: Base-Base interactions energy: -1025.876 where: short stacking energy: -414.391 Base-Backbone interact. energy: 1.973 local terms energy: -405.255464 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -86.928 flat angles C4'-P-C4' energy: -77.796 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -129.923 Dist. restrs. and SS energy: 18.868 (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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1246.174268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.174268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.542291 (E_RNA) where: Base-Base interactions energy: -847.841 where: short stacking energy: -344.989 Base-Backbone interact. energy: -0.002 local terms energy: -399.699436 where: bonds (distance) C4'-P energy: -80.226 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -91.041 flat angles P-C4'-P energy: -72.299 tors. eta vs tors. theta energy: -81.240 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1181.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.840833 (E_RNA) where: Base-Base interactions energy: -813.272 where: short stacking energy: -346.758 Base-Backbone interact. energy: -0.471 local terms energy: -378.098356 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -93.409 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -970.083914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.083914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.107397 (E_RNA) where: Base-Base interactions energy: -644.379 where: short stacking energy: -277.615 Base-Backbone interact. energy: -1.901 local terms energy: -335.827192 where: bonds (distance) C4'-P energy: -68.492 bonds (distance) P-C4' energy: -64.239 flat angles C4'-P-C4' energy: -87.946 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -72.763 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -855.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.165889 (E_RNA) where: Base-Base interactions energy: -550.892 where: short stacking energy: -238.086 Base-Backbone interact. energy: -3.285 local terms energy: -308.988986 where: bonds (distance) C4'-P energy: -75.369 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -847.516674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.516674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.304905 (E_RNA) where: Base-Base interactions energy: -523.748 where: short stacking energy: -207.153 Base-Backbone interact. energy: -4.838 local terms energy: -325.719391 where: bonds (distance) C4'-P energy: -72.498 bonds (distance) P-C4' energy: -90.821 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 6.788 (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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1577.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.746271 (E_RNA) where: Base-Base interactions energy: -1101.762 where: short stacking energy: -443.480 Base-Backbone interact. energy: -2.558 local terms energy: -477.426019 where: bonds (distance) C4'-P energy: -95.703 bonds (distance) P-C4' energy: -84.722 flat angles C4'-P-C4' energy: -92.471 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1533.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.779157 (E_RNA) where: Base-Base interactions energy: -1062.036 where: short stacking energy: -443.479 Base-Backbone interact. energy: -1.057 local terms energy: -474.686639 where: bonds (distance) C4'-P energy: -83.418 bonds (distance) P-C4' energy: -94.841 flat angles C4'-P-C4' energy: -93.317 flat angles P-C4'-P energy: -72.694 tors. eta vs tors. theta energy: -130.417 Dist. restrs. and SS energy: 3.919 (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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1503.788026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.788026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.128003 (E_RNA) where: Base-Base interactions energy: -1040.380 where: short stacking energy: -437.470 Base-Backbone interact. energy: -0.392 local terms energy: -470.355748 where: bonds (distance) C4'-P energy: -94.428 bonds (distance) P-C4' energy: -76.483 flat angles C4'-P-C4' energy: -106.298 flat angles P-C4'-P energy: -72.361 tors. eta vs tors. theta energy: -120.785 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1471.447472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.447472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.404501 (E_RNA) where: Base-Base interactions energy: -1003.475 where: short stacking energy: -425.370 Base-Backbone interact. energy: -3.377 local terms energy: -473.552296 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -89.724 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -138.756 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1413.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.508935 (E_RNA) where: Base-Base interactions energy: -987.104 where: short stacking energy: -405.988 Base-Backbone interact. energy: -1.933 local terms energy: -439.472331 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -85.475 flat angles C4'-P-C4' energy: -98.147 flat angles P-C4'-P energy: -61.852 tors. eta vs tors. theta energy: -123.424 Dist. restrs. and SS energy: 14.787 (S_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: 154 Temperature: 1.150000 Total energy: -1230.715344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.715344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.692485 (E_RNA) where: Base-Base interactions energy: -849.947 where: short stacking energy: -346.272 Base-Backbone interact. energy: -3.834 local terms energy: -381.911676 where: bonds (distance) C4'-P energy: -77.427 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -85.659 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1189.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.749515 (E_RNA) where: Base-Base interactions energy: -810.303 where: short stacking energy: -340.979 Base-Backbone interact. energy: 0.320 local terms energy: -387.765867 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -86.373 flat angles C4'-P-C4' energy: -87.951 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -86.411 Dist. restrs. and SS energy: 8.064 (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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -934.885122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.885122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.827751 (E_RNA) where: Base-Base interactions energy: -593.409 where: short stacking energy: -231.068 Base-Backbone interact. energy: -2.677 local terms energy: -347.741629 where: bonds (distance) C4'-P energy: -76.178 bonds (distance) P-C4' energy: -92.618 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -64.522 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 8.943 (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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -860.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.444361 (E_RNA) where: Base-Base interactions energy: -535.005 where: short stacking energy: -258.256 Base-Backbone interact. energy: -1.809 local terms energy: -326.630135 where: bonds (distance) C4'-P energy: -73.559 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 3.424 (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: 154 Temperature: 1.350000 Total energy: -779.363896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.945697 (E_RNA) where: Base-Base interactions energy: -520.594 where: short stacking energy: -242.694 Base-Backbone interact. energy: 6.215 local terms energy: -276.567461 where: bonds (distance) C4'-P energy: -64.085 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 11.582 (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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1596.641936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.641936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.268528 (E_RNA) where: Base-Base interactions energy: -1100.506 where: short stacking energy: -443.011 Base-Backbone interact. energy: -0.817 local terms energy: -502.945792 where: bonds (distance) C4'-P energy: -94.639 bonds (distance) P-C4' energy: -91.811 flat angles C4'-P-C4' energy: -101.600 flat angles P-C4'-P energy: -73.444 tors. eta vs tors. theta energy: -141.451 Dist. restrs. and SS energy: 7.627 (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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1554.919724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.919724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.553535 (E_RNA) where: Base-Base interactions energy: -1081.127 where: short stacking energy: -461.922 Base-Backbone interact. energy: -2.329 local terms energy: -473.097728 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -91.304 flat angles C4'-P-C4' energy: -104.615 flat angles P-C4'-P energy: -68.564 tors. eta vs tors. theta energy: -136.386 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1513.512078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.512078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.496015 (E_RNA) where: Base-Base interactions energy: -1040.413 where: short stacking energy: -438.424 Base-Backbone interact. energy: -0.278 local terms energy: -477.804938 where: bonds (distance) C4'-P energy: -95.700 bonds (distance) P-C4' energy: -91.118 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -57.001 tors. eta vs tors. theta energy: -134.645 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1480.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.766991 (E_RNA) where: Base-Base interactions energy: -1018.044 where: short stacking energy: -426.171 Base-Backbone interact. energy: -0.929 local terms energy: -469.794071 where: bonds (distance) C4'-P energy: -89.489 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -95.014 flat angles P-C4'-P energy: -70.337 tors. eta vs tors. theta energy: -136.907 Dist. restrs. and SS energy: 8.545 (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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1386.725321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.725321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.737951 (E_RNA) where: Base-Base interactions energy: -968.310 where: short stacking energy: -394.221 Base-Backbone interact. energy: 1.962 local terms energy: -432.390184 where: bonds (distance) C4'-P energy: -77.950 bonds (distance) P-C4' energy: -68.679 flat angles C4'-P-C4' energy: -100.318 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -114.248 Dist. restrs. and SS energy: 12.013 (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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1228.811161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.811161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.028842 (E_RNA) where: Base-Base interactions energy: -846.150 where: short stacking energy: -339.309 Base-Backbone interact. energy: -1.612 local terms energy: -386.267208 where: bonds (distance) C4'-P energy: -71.443 bonds (distance) P-C4' energy: -83.197 flat angles C4'-P-C4' energy: -90.994 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -81.890 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1162.833333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.833333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.401829 (E_RNA) where: Base-Base interactions energy: -821.359 where: short stacking energy: -320.095 Base-Backbone interact. energy: -1.670 local terms energy: -352.372414 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -79.646 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -914.143346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.642025 (E_RNA) where: Base-Base interactions energy: -609.726 where: short stacking energy: -247.180 Base-Backbone interact. energy: 1.546 local terms energy: -315.461846 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -86.574 flat angles C4'-P-C4' energy: -73.927 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 9.499 (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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -825.489485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.489485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.962464 (E_RNA) where: Base-Base interactions energy: -546.255 where: short stacking energy: -239.998 Base-Backbone interact. energy: 2.471 local terms energy: -290.177831 where: bonds (distance) C4'-P energy: -67.585 bonds (distance) P-C4' energy: -73.405 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -755.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.442102 (E_RNA) where: Base-Base interactions energy: -460.484 where: short stacking energy: -178.526 Base-Backbone interact. energy: 2.175 local terms energy: -303.132902 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -78.983 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1588.322007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.322007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.714288 (E_RNA) where: Base-Base interactions energy: -1103.773 where: short stacking energy: -462.828 Base-Backbone interact. energy: -2.785 local terms energy: -483.156859 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -93.482 flat angles C4'-P-C4' energy: -100.354 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -144.653 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1553.719978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.719978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.307107 (E_RNA) where: Base-Base interactions energy: -1076.354 where: short stacking energy: -433.364 Base-Backbone interact. energy: -2.660 local terms energy: -482.293301 where: bonds (distance) C4'-P energy: -95.811 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -98.372 flat angles P-C4'-P energy: -65.886 tors. eta vs tors. theta energy: -132.403 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1512.522544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.522544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.453214 (E_RNA) where: Base-Base interactions energy: -1041.115 where: short stacking energy: -439.478 Base-Backbone interact. energy: -2.055 local terms energy: -481.284027 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -87.796 flat angles C4'-P-C4' energy: -106.470 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -141.038 Dist. restrs. and SS energy: 11.931 (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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1462.005540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.005540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.308414 (E_RNA) where: Base-Base interactions energy: -1035.063 where: short stacking energy: -421.445 Base-Backbone interact. energy: -2.761 local terms energy: -434.484438 where: bonds (distance) C4'-P energy: -79.127 bonds (distance) P-C4' energy: -67.215 flat angles C4'-P-C4' energy: -103.667 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -122.787 Dist. restrs. and SS energy: 10.303 (S_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: 156 Temperature: 1.100000 Total energy: -1343.522911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.522911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.088805 (E_RNA) where: Base-Base interactions energy: -932.234 where: short stacking energy: -397.455 Base-Backbone interact. energy: -2.806 local terms energy: -423.048883 where: bonds (distance) C4'-P energy: -80.891 bonds (distance) P-C4' energy: -72.205 flat angles C4'-P-C4' energy: -91.285 flat angles P-C4'-P energy: -64.680 tors. eta vs tors. theta energy: -113.987 Dist. restrs. and SS energy: 14.566 (S_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: 156 Temperature: 1.150000 Total energy: -1235.691755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.691755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.961328 (E_RNA) where: Base-Base interactions energy: -852.000 where: short stacking energy: -349.416 Base-Backbone interact. energy: 2.522 local terms energy: -390.482838 where: bonds (distance) C4'-P energy: -83.670 bonds (distance) P-C4' energy: -84.708 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -90.388 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1163.089425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.089425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.740698 (E_RNA) where: Base-Base interactions energy: -788.051 where: short stacking energy: -330.314 Base-Backbone interact. energy: 2.329 local terms energy: -387.018297 where: bonds (distance) C4'-P energy: -81.947 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -890.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.565270 (E_RNA) where: Base-Base interactions energy: -571.669 where: short stacking energy: -237.255 Base-Backbone interact. energy: -2.727 local terms energy: -328.169573 where: bonds (distance) C4'-P energy: -78.503 bonds (distance) P-C4' energy: -68.940 flat angles C4'-P-C4' energy: -85.184 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -836.039210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.039210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.710278 (E_RNA) where: Base-Base interactions energy: -541.824 where: short stacking energy: -238.030 Base-Backbone interact. energy: -0.251 local terms energy: -300.635111 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -77.587 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -804.587927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.587927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.671026 (E_RNA) where: Base-Base interactions energy: -531.588 where: short stacking energy: -219.915 Base-Backbone interact. energy: 3.310 local terms energy: -285.393078 where: bonds (distance) C4'-P energy: -77.491 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1614.708372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.708372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.110367 (E_RNA) where: Base-Base interactions energy: -1115.925 where: short stacking energy: -460.982 Base-Backbone interact. energy: -2.551 local terms energy: -497.634864 where: bonds (distance) C4'-P energy: -91.357 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -109.068 flat angles P-C4'-P energy: -73.132 tors. eta vs tors. theta energy: -136.751 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1559.432860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.432860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.864399 (E_RNA) where: Base-Base interactions energy: -1076.010 where: short stacking energy: -448.685 Base-Backbone interact. energy: -1.337 local terms energy: -491.516743 where: bonds (distance) C4'-P energy: -81.420 bonds (distance) P-C4' energy: -80.270 flat angles C4'-P-C4' energy: -101.220 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -148.399 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1532.967909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.967909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.127434 (E_RNA) where: Base-Base interactions energy: -1087.526 where: short stacking energy: -460.940 Base-Backbone interact. energy: 2.614 local terms energy: -454.215246 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -95.737 flat angles P-C4'-P energy: -67.241 tors. eta vs tors. theta energy: -138.960 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1476.274248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.274248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.483658 (E_RNA) where: Base-Base interactions energy: -1028.730 where: short stacking energy: -402.083 Base-Backbone interact. energy: -1.765 local terms energy: -452.988678 where: bonds (distance) C4'-P energy: -89.170 bonds (distance) P-C4' energy: -87.295 flat angles C4'-P-C4' energy: -101.077 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -121.433 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1322.379998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.379998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.700171 (E_RNA) where: Base-Base interactions energy: -917.020 where: short stacking energy: -376.153 Base-Backbone interact. energy: 1.302 local terms energy: -414.982824 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -83.718 flat angles C4'-P-C4' energy: -81.596 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -117.029 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1234.092774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.092774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.133188 (E_RNA) where: Base-Base interactions energy: -843.414 where: short stacking energy: -356.744 Base-Backbone interact. energy: 5.448 local terms energy: -398.167016 where: bonds (distance) C4'-P energy: -75.779 bonds (distance) P-C4' energy: -93.521 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -85.729 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1141.739493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.597680 (E_RNA) where: Base-Base interactions energy: -780.125 where: short stacking energy: -298.553 Base-Backbone interact. energy: -1.953 local terms energy: -366.519559 where: bonds (distance) C4'-P energy: -72.758 bonds (distance) P-C4' energy: -76.704 flat angles C4'-P-C4' energy: -88.864 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -87.482 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -896.055285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.055285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.170795 (E_RNA) where: Base-Base interactions energy: -592.132 where: short stacking energy: -236.861 Base-Backbone interact. energy: 0.259 local terms energy: -308.297863 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -76.119 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -58.653 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -800.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.865365 (E_RNA) where: Base-Base interactions energy: -513.193 where: short stacking energy: -206.508 Base-Backbone interact. energy: 0.881 local terms energy: -289.553763 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -46.834 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -776.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.746646 (E_RNA) where: Base-Base interactions energy: -498.344 where: short stacking energy: -223.476 Base-Backbone interact. energy: 2.403 local terms energy: -283.806222 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -81.148 flat angles C4'-P-C4' energy: -67.413 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -42.140 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1601.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.721548 (E_RNA) where: Base-Base interactions energy: -1107.467 where: short stacking energy: -479.505 Base-Backbone interact. energy: -0.864 local terms energy: -499.390291 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -84.509 flat angles C4'-P-C4' energy: -112.270 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -161.651 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1556.973969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.973969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.116648 (E_RNA) where: Base-Base interactions energy: -1064.955 where: short stacking energy: -442.974 Base-Backbone interact. energy: -3.267 local terms energy: -489.893989 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -94.335 flat angles C4'-P-C4' energy: -103.491 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -137.212 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1539.665118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.665118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.770823 (E_RNA) where: Base-Base interactions energy: -1074.052 where: short stacking energy: -447.335 Base-Backbone interact. energy: -0.736 local terms energy: -467.982795 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -81.582 flat angles C4'-P-C4' energy: -101.659 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -135.045 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1442.630931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.901424 (E_RNA) where: Base-Base interactions energy: -999.439 where: short stacking energy: -410.911 Base-Backbone interact. energy: -1.835 local terms energy: -446.626933 where: bonds (distance) C4'-P energy: -91.558 bonds (distance) P-C4' energy: -84.799 flat angles C4'-P-C4' energy: -97.500 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -126.753 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1349.799044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.799044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.517022 (E_RNA) where: Base-Base interactions energy: -943.297 where: short stacking energy: -378.321 Base-Backbone interact. energy: 4.307 local terms energy: -416.526957 where: bonds (distance) C4'-P energy: -86.799 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -88.524 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -119.603 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1206.532453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.532453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.829362 (E_RNA) where: Base-Base interactions energy: -810.305 where: short stacking energy: -330.019 Base-Backbone interact. energy: -0.034 local terms energy: -402.490495 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -85.452 flat angles C4'-P-C4' energy: -93.047 flat angles P-C4'-P energy: -67.647 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 6.297 (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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1182.695893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.695893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.516467 (E_RNA) where: Base-Base interactions energy: -780.138 where: short stacking energy: -307.509 Base-Backbone interact. energy: 1.389 local terms energy: -410.767691 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -92.643 flat angles C4'-P-C4' energy: -91.690 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -89.120 Dist. restrs. and SS energy: 6.821 (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: 158 Temperature: 1.250000 Total energy: -914.499854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.540710 (E_RNA) where: Base-Base interactions energy: -593.492 where: short stacking energy: -286.797 Base-Backbone interact. energy: -0.295 local terms energy: -336.753783 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -69.519 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 16.041 (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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -784.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.771156 (E_RNA) where: Base-Base interactions energy: -510.070 where: short stacking energy: -222.412 Base-Backbone interact. energy: -0.438 local terms energy: -284.263005 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -81.897 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -805.652113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.652113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.753910 (E_RNA) where: Base-Base interactions energy: -501.021 where: short stacking energy: -229.811 Base-Backbone interact. energy: -1.062 local terms energy: -308.670451 where: bonds (distance) C4'-P energy: -85.220 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1591.166386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.166386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.273107 (E_RNA) where: Base-Base interactions energy: -1085.499 where: short stacking energy: -465.909 Base-Backbone interact. energy: -1.772 local terms energy: -513.002050 where: bonds (distance) C4'-P energy: -92.187 bonds (distance) P-C4' energy: -91.881 flat angles C4'-P-C4' energy: -103.817 flat angles P-C4'-P energy: -68.885 tors. eta vs tors. theta energy: -156.233 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1569.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.222765 (E_RNA) where: Base-Base interactions energy: -1078.126 where: short stacking energy: -454.158 Base-Backbone interact. energy: -2.129 local terms energy: -489.968030 where: bonds (distance) C4'-P energy: -83.940 bonds (distance) P-C4' energy: -84.674 flat angles C4'-P-C4' energy: -105.581 flat angles P-C4'-P energy: -73.078 tors. eta vs tors. theta energy: -142.695 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1525.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.254839 (E_RNA) where: Base-Base interactions energy: -1070.530 where: short stacking energy: -465.053 Base-Backbone interact. energy: 2.099 local terms energy: -464.824198 where: bonds (distance) C4'-P energy: -82.359 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -96.592 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -139.927 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1450.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.854003 (E_RNA) where: Base-Base interactions energy: -1026.827 where: short stacking energy: -417.327 Base-Backbone interact. energy: -0.129 local terms energy: -436.898013 where: bonds (distance) C4'-P energy: -77.802 bonds (distance) P-C4' energy: -91.365 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -117.253 Dist. restrs. and SS energy: 13.716 (S_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: -1332.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.655097 (E_RNA) where: Base-Base interactions energy: -943.067 where: short stacking energy: -399.040 Base-Backbone interact. energy: 0.568 local terms energy: -403.156897 where: bonds (distance) C4'-P energy: -76.465 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -52.922 tors. eta vs tors. theta energy: -118.953 Dist. restrs. and SS energy: 12.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1252.112442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.112442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.817206 (E_RNA) where: Base-Base interactions energy: -853.457 where: short stacking energy: -349.870 Base-Backbone interact. energy: -2.716 local terms energy: -400.644382 where: bonds (distance) C4'-P energy: -76.613 bonds (distance) P-C4' energy: -86.440 flat angles C4'-P-C4' energy: -92.516 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1164.461717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.461717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.035395 (E_RNA) where: Base-Base interactions energy: -835.853 where: short stacking energy: -333.638 Base-Backbone interact. energy: -1.371 local terms energy: -333.811154 where: bonds (distance) C4'-P energy: -65.456 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -85.191 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -886.217237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.217237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.127935 (E_RNA) where: Base-Base interactions energy: -563.764 where: short stacking energy: -236.562 Base-Backbone interact. energy: 3.605 local terms energy: -328.969164 where: bonds (distance) C4'-P energy: -76.618 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -50.572 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -816.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.864218 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -201.928 Base-Backbone interact. energy: -0.024 local terms energy: -331.550957 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -90.356 flat angles C4'-P-C4' energy: -82.268 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. 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: -798.720239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.720239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.130873 (E_RNA) where: Base-Base interactions energy: -511.378 where: short stacking energy: -227.506 Base-Backbone interact. energy: -1.936 local terms energy: -296.816510 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 11.411 (S_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: 160 Temperature: 0.900000 Total energy: -1581.512858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.512858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.299215 (E_RNA) where: Base-Base interactions energy: -1096.314 where: short stacking energy: -473.784 Base-Backbone interact. energy: 0.230 local terms energy: -492.215426 where: bonds (distance) C4'-P energy: -83.107 bonds (distance) P-C4' energy: -90.104 flat angles C4'-P-C4' energy: -104.962 flat angles P-C4'-P energy: -60.357 tors. eta vs tors. theta energy: -153.685 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1550.553699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.553699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.508156 (E_RNA) where: Base-Base interactions energy: -1089.594 where: short stacking energy: -440.967 Base-Backbone interact. energy: -1.837 local terms energy: -461.077325 where: bonds (distance) C4'-P energy: -71.852 bonds (distance) P-C4' energy: -83.927 flat angles C4'-P-C4' energy: -107.682 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -134.054 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1499.881514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.881514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.364427 (E_RNA) where: Base-Base interactions energy: -1047.495 where: short stacking energy: -421.145 Base-Backbone interact. energy: -2.736 local terms energy: -454.133402 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -95.093 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -54.106 tors. eta vs tors. theta energy: -124.989 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1448.291960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.291960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.525158 (E_RNA) where: Base-Base interactions energy: -1013.646 where: short stacking energy: -414.670 Base-Backbone interact. energy: -0.858 local terms energy: -441.021680 where: bonds (distance) C4'-P energy: -76.932 bonds (distance) P-C4' energy: -84.112 flat angles C4'-P-C4' energy: -91.783 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -126.070 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1272.703329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.703329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.046345 (E_RNA) where: Base-Base interactions energy: -880.307 where: short stacking energy: -376.935 Base-Backbone interact. energy: -2.515 local terms energy: -396.224734 where: bonds (distance) C4'-P energy: -79.437 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -88.625 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -102.436 Dist. restrs. and SS energy: 6.343 (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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1326.318396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.318396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.735219 (E_RNA) where: Base-Base interactions energy: -941.022 where: short stacking energy: -383.093 Base-Backbone interact. energy: 1.803 local terms energy: -401.515558 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -93.865 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 14.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1188.034748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.034748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.481866 (E_RNA) where: Base-Base interactions energy: -843.342 where: short stacking energy: -313.165 Base-Backbone interact. energy: -2.818 local terms energy: -347.322260 where: bonds (distance) C4'-P energy: -71.187 bonds (distance) P-C4' energy: -85.180 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -884.505798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.505798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.418669 (E_RNA) where: Base-Base interactions energy: -581.220 where: short stacking energy: -238.509 Base-Backbone interact. energy: 2.574 local terms energy: -313.772552 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -79.411 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -928.388757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.388757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.469269 (E_RNA) where: Base-Base interactions energy: -613.369 where: short stacking energy: -256.494 Base-Backbone interact. energy: 5.893 local terms energy: -327.993659 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -85.670 flat angles C4'-P-C4' energy: -85.125 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 7.081 (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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -745.581419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.581419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.448677 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -196.524 Base-Backbone interact. energy: -3.649 local terms energy: -303.547935 where: bonds (distance) C4'-P energy: -87.819 bonds (distance) P-C4' energy: -84.390 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 6.867 (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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1595.029393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.029393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.466050 (E_RNA) where: Base-Base interactions energy: -1099.381 where: short stacking energy: -462.150 Base-Backbone interact. energy: -0.921 local terms energy: -501.163433 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -142.623 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1552.842413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.842413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.068152 (E_RNA) where: Base-Base interactions energy: -1081.419 where: short stacking energy: -443.671 Base-Backbone interact. energy: 0.577 local terms energy: -474.226683 where: bonds (distance) C4'-P energy: -86.787 bonds (distance) P-C4' energy: -89.976 flat angles C4'-P-C4' energy: -91.085 flat angles P-C4'-P energy: -75.306 tors. eta vs tors. theta energy: -131.074 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1522.732364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.732364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.755703 (E_RNA) where: Base-Base interactions energy: -1052.840 where: short stacking energy: -434.168 Base-Backbone interact. energy: -2.481 local terms energy: -476.434878 where: bonds (distance) C4'-P energy: -90.498 bonds (distance) P-C4' energy: -90.783 flat angles C4'-P-C4' energy: -102.471 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -126.912 Dist. restrs. and SS energy: 9.023 (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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1412.721500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.721500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.112808 (E_RNA) where: Base-Base interactions energy: -983.308 where: short stacking energy: -391.789 Base-Backbone interact. energy: -2.899 local terms energy: -435.905763 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -80.296 flat angles C4'-P-C4' energy: -97.622 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -113.850 Dist. restrs. and SS energy: 9.391 (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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1265.224546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.224546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.652661 (E_RNA) where: Base-Base interactions energy: -882.938 where: short stacking energy: -377.093 Base-Backbone interact. energy: -1.207 local terms energy: -388.507458 where: bonds (distance) C4'-P energy: -70.685 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -79.674 flat angles P-C4'-P energy: -60.814 tors. eta vs tors. theta energy: -98.804 Dist. restrs. and SS energy: 7.428 (S_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: 161 Temperature: 1.150000 Total energy: -1310.991269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.762751 (E_RNA) where: Base-Base interactions energy: -922.786 where: short stacking energy: -380.591 Base-Backbone interact. energy: -2.187 local terms energy: -401.790653 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -120.738 Dist. restrs. and SS energy: 15.771 (S_DIST_RNA) chem. 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: -1167.076439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.076439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.353134 (E_RNA) where: Base-Base interactions energy: -772.563 where: short stacking energy: -310.682 Base-Backbone interact. energy: 0.725 local terms energy: -399.515319 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -85.512 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -93.716 Dist. restrs. and SS energy: 4.277 (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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -899.856370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.769354 (E_RNA) where: Base-Base interactions energy: -576.179 where: short stacking energy: -255.566 Base-Backbone interact. energy: -1.457 local terms energy: -327.133411 where: bonds (distance) C4'-P energy: -75.759 bonds (distance) P-C4' energy: -88.154 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -939.994314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.994314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.400682 (E_RNA) where: Base-Base interactions energy: -581.632 where: short stacking energy: -255.279 Base-Backbone interact. energy: -3.460 local terms energy: -361.308770 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -784.722517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.722517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.178500 (E_RNA) where: Base-Base interactions energy: -487.351 where: short stacking energy: -227.833 Base-Backbone interact. energy: 1.042 local terms energy: -301.869771 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -49.374 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1598.982658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.982658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.614040 (E_RNA) where: Base-Base interactions energy: -1097.354 where: short stacking energy: -476.088 Base-Backbone interact. energy: -1.849 local terms energy: -509.410462 where: bonds (distance) C4'-P energy: -82.194 bonds (distance) P-C4' energy: -97.652 flat angles C4'-P-C4' energy: -111.674 flat angles P-C4'-P energy: -72.134 tors. eta vs tors. theta energy: -145.757 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1563.300025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.300025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.161412 (E_RNA) where: Base-Base interactions energy: -1065.524 where: short stacking energy: -437.257 Base-Backbone interact. energy: -0.964 local terms energy: -498.673211 where: bonds (distance) C4'-P energy: -93.283 bonds (distance) P-C4' energy: -101.843 flat angles C4'-P-C4' energy: -98.397 flat angles P-C4'-P energy: -65.784 tors. eta vs tors. theta energy: -139.365 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: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1533.528704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.528704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.300168 (E_RNA) where: Base-Base interactions energy: -1066.360 where: short stacking energy: -432.426 Base-Backbone interact. energy: -0.787 local terms energy: -474.153254 where: bonds (distance) C4'-P energy: -78.035 bonds (distance) P-C4' energy: -91.839 flat angles C4'-P-C4' energy: -97.735 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -140.582 Dist. restrs. and SS energy: 7.771 (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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1426.871932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.871932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.592492 (E_RNA) where: Base-Base interactions energy: -1000.951 where: short stacking energy: -415.473 Base-Backbone interact. energy: 0.894 local terms energy: -435.535384 where: bonds (distance) C4'-P energy: -76.555 bonds (distance) P-C4' energy: -83.974 flat angles C4'-P-C4' energy: -91.294 flat angles P-C4'-P energy: -65.745 tors. eta vs tors. theta energy: -117.967 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1333.682431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.682431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.418092 (E_RNA) where: Base-Base interactions energy: -924.500 where: short stacking energy: -401.959 Base-Backbone interact. energy: -3.021 local terms energy: -419.897111 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -90.084 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -60.631 tors. eta vs tors. theta energy: -107.260 Dist. restrs. and SS energy: 13.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1219.723681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.723681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.367445 (E_RNA) where: Base-Base interactions energy: -830.606 where: short stacking energy: -346.709 Base-Backbone interact. energy: -2.469 local terms energy: -393.291991 where: bonds (distance) C4'-P energy: -89.300 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -62.614 tors. eta vs tors. theta energy: -94.715 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. 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: -1147.845417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.845417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.001654 (E_RNA) where: Base-Base interactions energy: -758.661 where: short stacking energy: -287.852 Base-Backbone interact. energy: -1.873 local terms energy: -393.468621 where: bonds (distance) C4'-P energy: -83.787 bonds (distance) P-C4' energy: -87.472 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -54.855 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -855.156957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.156957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.095191 (E_RNA) where: Base-Base interactions energy: -558.742 where: short stacking energy: -239.202 Base-Backbone interact. energy: -0.855 local terms energy: -303.498656 where: bonds (distance) C4'-P energy: -67.840 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -67.645 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -36.453 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -893.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.232107 (E_RNA) where: Base-Base interactions energy: -578.818 where: short stacking energy: -236.537 Base-Backbone interact. energy: 2.949 local terms energy: -320.363104 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -75.698 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -719.983632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.983632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.180844 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.119 local terms energy: -291.493173 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -74.978 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 6.197 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1587.154724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.154724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.832533 (E_RNA) where: Base-Base interactions energy: -1106.467 where: short stacking energy: -465.967 Base-Backbone interact. energy: -1.226 local terms energy: -489.139051 where: bonds (distance) C4'-P energy: -88.128 bonds (distance) P-C4' energy: -98.413 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -146.992 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1563.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.741634 (E_RNA) where: Base-Base interactions energy: -1070.859 where: short stacking energy: -428.863 Base-Backbone interact. energy: 0.099 local terms energy: -493.981706 where: bonds (distance) C4'-P energy: -91.055 bonds (distance) P-C4' energy: -90.503 flat angles C4'-P-C4' energy: -106.564 flat angles P-C4'-P energy: -69.531 tors. eta vs tors. theta energy: -136.329 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1545.960503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.960503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.671160 (E_RNA) where: Base-Base interactions energy: -1087.727 where: short stacking energy: -450.446 Base-Backbone interact. energy: -2.330 local terms energy: -463.613492 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -88.739 flat angles C4'-P-C4' energy: -97.146 flat angles P-C4'-P energy: -67.397 tors. eta vs tors. theta energy: -129.843 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1468.068616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.068616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.034436 (E_RNA) where: Base-Base interactions energy: -1032.704 where: short stacking energy: -403.119 Base-Backbone interact. energy: 0.587 local terms energy: -439.917045 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -87.041 flat angles C4'-P-C4' energy: -93.677 flat angles P-C4'-P energy: -52.935 tors. eta vs tors. theta energy: -124.433 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1305.570792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.570792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.055632 (E_RNA) where: Base-Base interactions energy: -922.243 where: short stacking energy: -380.429 Base-Backbone interact. energy: 0.077 local terms energy: -394.889269 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -104.047 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1236.298002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.298002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.957532 (E_RNA) where: Base-Base interactions energy: -835.762 where: short stacking energy: -346.021 Base-Backbone interact. energy: -0.497 local terms energy: -403.698824 where: bonds (distance) C4'-P energy: -78.786 bonds (distance) P-C4' energy: -72.993 flat angles C4'-P-C4' energy: -96.523 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. 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: -1151.166116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.166116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.253233 (E_RNA) where: Base-Base interactions energy: -798.023 where: short stacking energy: -315.024 Base-Backbone interact. energy: 0.506 local terms energy: -359.736173 where: bonds (distance) C4'-P energy: -73.826 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -85.116 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -921.504977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.504977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.678942 (E_RNA) where: Base-Base interactions energy: -597.303 where: short stacking energy: -246.303 Base-Backbone interact. energy: 5.448 local terms energy: -331.823921 where: bonds (distance) C4'-P energy: -80.756 bonds (distance) P-C4' energy: -79.957 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -41.087 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -854.080395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.069230 (E_RNA) where: Base-Base interactions energy: -556.550 where: short stacking energy: -236.694 Base-Backbone interact. energy: 0.602 local terms energy: -308.121710 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -83.434 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 9.989 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -737.225026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.225026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.802585 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -215.489 Base-Backbone interact. energy: 1.928 local terms energy: -310.642680 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 10.578 (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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1616.726377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.726377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.334234 (E_RNA) where: Base-Base interactions energy: -1124.545 where: short stacking energy: -469.882 Base-Backbone interact. energy: -3.470 local terms energy: -490.320062 where: bonds (distance) C4'-P energy: -89.303 bonds (distance) P-C4' energy: -101.426 flat angles C4'-P-C4' energy: -102.794 flat angles P-C4'-P energy: -59.572 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1540.594341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.594341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.660220 (E_RNA) where: Base-Base interactions energy: -1061.560 where: short stacking energy: -449.591 Base-Backbone interact. energy: -1.681 local terms energy: -486.419536 where: bonds (distance) C4'-P energy: -90.340 bonds (distance) P-C4' energy: -88.798 flat angles C4'-P-C4' energy: -100.928 flat angles P-C4'-P energy: -67.979 tors. eta vs tors. theta energy: -138.376 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1537.051927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.194167 (E_RNA) where: Base-Base interactions energy: -1063.077 where: short stacking energy: -441.587 Base-Backbone interact. energy: 0.186 local terms energy: -481.303382 where: bonds (distance) C4'-P energy: -92.433 bonds (distance) P-C4' energy: -87.632 flat angles C4'-P-C4' energy: -100.563 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -140.099 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1454.010329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.010329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.941739 (E_RNA) where: Base-Base interactions energy: -1027.407 where: short stacking energy: -420.633 Base-Backbone interact. energy: -2.052 local terms energy: -432.482801 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -94.276 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -121.657 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1324.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.580920 (E_RNA) where: Base-Base interactions energy: -935.702 where: short stacking energy: -386.282 Base-Backbone interact. energy: 1.380 local terms energy: -407.258063 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -80.722 flat angles C4'-P-C4' energy: -94.521 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -103.609 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1238.993876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.993876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.835761 (E_RNA) where: Base-Base interactions energy: -836.835 where: short stacking energy: -341.485 Base-Backbone interact. energy: -1.749 local terms energy: -405.252412 where: bonds (distance) C4'-P energy: -82.908 bonds (distance) P-C4' energy: -89.922 flat angles C4'-P-C4' energy: -90.206 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1124.988677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.988677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.511944 (E_RNA) where: Base-Base interactions energy: -740.619 where: short stacking energy: -301.551 Base-Backbone interact. energy: 0.636 local terms energy: -395.528268 where: bonds (distance) C4'-P energy: -81.541 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -94.495 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -80.796 Dist. restrs. and SS energy: 10.523 (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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -961.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.572277 (E_RNA) where: Base-Base interactions energy: -631.298 where: short stacking energy: -280.424 Base-Backbone interact. energy: 0.456 local terms energy: -335.730640 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -81.317 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -46.801 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -812.939807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.939807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.826925 (E_RNA) where: Base-Base interactions energy: -516.521 where: short stacking energy: -220.273 Base-Backbone interact. energy: -0.241 local terms energy: -300.064323 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 3.887 (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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -748.316648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.316648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.059849 (E_RNA) where: Base-Base interactions energy: -460.427 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.086 local terms energy: -301.547407 where: bonds (distance) C4'-P energy: -75.063 bonds (distance) P-C4' energy: -84.789 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 13.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1619.934445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.934445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.520907 (E_RNA) where: Base-Base interactions energy: -1123.498 where: short stacking energy: -459.432 Base-Backbone interact. energy: -1.272 local terms energy: -496.751191 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -90.573 flat angles C4'-P-C4' energy: -112.552 flat angles P-C4'-P energy: -74.446 tors. eta vs tors. theta energy: -144.478 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1546.905757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.905757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.067261 (E_RNA) where: Base-Base interactions energy: -1074.726 where: short stacking energy: -466.699 Base-Backbone interact. energy: -0.301 local terms energy: -480.040421 where: bonds (distance) C4'-P energy: -85.811 bonds (distance) P-C4' energy: -89.720 flat angles C4'-P-C4' energy: -96.950 flat angles P-C4'-P energy: -65.487 tors. eta vs tors. theta energy: -142.072 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1535.895510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.895510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.829116 (E_RNA) where: Base-Base interactions energy: -1046.998 where: short stacking energy: -451.150 Base-Backbone interact. energy: -2.390 local terms energy: -491.440749 where: bonds (distance) C4'-P energy: -97.774 bonds (distance) P-C4' energy: -84.688 flat angles C4'-P-C4' energy: -107.145 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -143.376 Dist. restrs. and SS energy: 4.934 (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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1472.140548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.140548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.609006 (E_RNA) where: Base-Base interactions energy: -1038.381 where: short stacking energy: -422.446 Base-Backbone interact. energy: 1.402 local terms energy: -441.630102 where: bonds (distance) C4'-P energy: -81.440 bonds (distance) P-C4' energy: -96.084 flat angles C4'-P-C4' energy: -88.320 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -121.977 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1281.818129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.818129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.555894 (E_RNA) where: Base-Base interactions energy: -859.872 where: short stacking energy: -347.869 Base-Backbone interact. energy: -4.908 local terms energy: -426.775698 where: bonds (distance) C4'-P energy: -89.995 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -92.302 flat angles P-C4'-P energy: -63.477 tors. eta vs tors. theta energy: -95.419 Dist. restrs. and SS energy: 9.738 (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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1289.959950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.959950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.133425 (E_RNA) where: Base-Base interactions energy: -891.514 where: short stacking energy: -376.468 Base-Backbone interact. energy: -0.951 local terms energy: -406.668241 where: bonds (distance) C4'-P energy: -78.982 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -100.105 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1091.922241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.922241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.194188 (E_RNA) where: Base-Base interactions energy: -759.823 where: short stacking energy: -308.203 Base-Backbone interact. energy: 2.782 local terms energy: -342.152783 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -71.993 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -915.823274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.823274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.977367 (E_RNA) where: Base-Base interactions energy: -585.061 where: short stacking energy: -266.216 Base-Backbone interact. energy: -0.826 local terms energy: -333.089888 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -78.406 flat angles C4'-P-C4' energy: -69.712 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -55.028 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -858.597956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.597956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.824767 (E_RNA) where: Base-Base interactions energy: -561.798 where: short stacking energy: -232.198 Base-Backbone interact. energy: -1.893 local terms energy: -305.133405 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -726.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.785735 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -204.927 Base-Backbone interact. energy: -1.181 local terms energy: -281.768763 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -68.537 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1609.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.433262 (E_RNA) where: Base-Base interactions energy: -1105.313 where: short stacking energy: -460.146 Base-Backbone interact. energy: 1.046 local terms energy: -507.166026 where: bonds (distance) C4'-P energy: -91.458 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -112.744 flat angles P-C4'-P energy: -73.393 tors. eta vs tors. theta energy: -133.956 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1560.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.896917 (E_RNA) where: Base-Base interactions energy: -1065.388 where: short stacking energy: -441.809 Base-Backbone interact. energy: -2.840 local terms energy: -503.668714 where: bonds (distance) C4'-P energy: -88.122 bonds (distance) P-C4' energy: -91.275 flat angles C4'-P-C4' energy: -97.581 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -145.781 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1533.005942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.005942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.746985 (E_RNA) where: Base-Base interactions energy: -1073.793 where: short stacking energy: -433.750 Base-Backbone interact. energy: -0.364 local terms energy: -467.589885 where: bonds (distance) C4'-P energy: -84.389 bonds (distance) P-C4' energy: -82.303 flat angles C4'-P-C4' energy: -101.398 flat angles P-C4'-P energy: -57.763 tors. eta vs tors. theta energy: -141.737 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1464.509653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.509653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.766462 (E_RNA) where: Base-Base interactions energy: -1015.469 where: short stacking energy: -417.168 Base-Backbone interact. energy: 0.386 local terms energy: -455.683547 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -90.860 flat angles C4'-P-C4' energy: -82.802 flat angles P-C4'-P energy: -74.801 tors. eta vs tors. theta energy: -122.765 Dist. restrs. and SS energy: 6.257 (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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1319.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.951558 (E_RNA) where: Base-Base interactions energy: -901.583 where: short stacking energy: -374.378 Base-Backbone interact. energy: -3.601 local terms energy: -422.767588 where: bonds (distance) C4'-P energy: -81.037 bonds (distance) P-C4' energy: -85.131 flat angles C4'-P-C4' energy: -81.701 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -114.275 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1282.725813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.725813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.955679 (E_RNA) where: Base-Base interactions energy: -902.082 where: short stacking energy: -353.427 Base-Backbone interact. energy: 4.372 local terms energy: -398.246275 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -100.370 Dist. restrs. and SS energy: 13.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1130.336772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.336772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.038741 (E_RNA) where: Base-Base interactions energy: -774.231 where: short stacking energy: -301.473 Base-Backbone interact. energy: 0.252 local terms energy: -367.060302 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -95.492 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: 10.702 (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: 166 Temperature: 1.250000 Total energy: -990.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.726829 (E_RNA) where: Base-Base interactions energy: -655.715 where: short stacking energy: -274.715 Base-Backbone interact. energy: 4.112 local terms energy: -340.123906 where: bonds (distance) C4'-P energy: -79.731 bonds (distance) P-C4' energy: -69.051 flat angles C4'-P-C4' energy: -87.715 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -66.738 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -875.212284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.212284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.465628 (E_RNA) where: Base-Base interactions energy: -558.518 where: short stacking energy: -262.562 Base-Backbone interact. energy: -2.638 local terms energy: -319.309516 where: bonds (distance) C4'-P energy: -82.177 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 5.253 (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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -753.103716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.103716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.989599 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.584 local terms energy: -290.484285 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1626.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.693720 (E_RNA) where: Base-Base interactions energy: -1118.478 where: short stacking energy: -474.968 Base-Backbone interact. energy: 0.150 local terms energy: -511.366280 where: bonds (distance) C4'-P energy: -93.436 bonds (distance) P-C4' energy: -95.193 flat angles C4'-P-C4' energy: -109.132 flat angles P-C4'-P energy: -66.092 tors. eta vs tors. theta energy: -147.514 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1575.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.658196 (E_RNA) where: Base-Base interactions energy: -1088.191 where: short stacking energy: -454.972 Base-Backbone interact. energy: -1.441 local terms energy: -493.026384 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -112.240 flat angles P-C4'-P energy: -67.019 tors. eta vs tors. theta energy: -143.827 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1521.699270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.699270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.128392 (E_RNA) where: Base-Base interactions energy: -1057.892 where: short stacking energy: -427.120 Base-Backbone interact. energy: -4.170 local terms energy: -468.066271 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -88.144 flat angles C4'-P-C4' energy: -99.130 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -123.943 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1441.914708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.914708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.946808 (E_RNA) where: Base-Base interactions energy: -995.013 where: short stacking energy: -395.052 Base-Backbone interact. energy: 2.149 local terms energy: -456.083034 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -84.213 flat angles C4'-P-C4' energy: -101.428 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -129.085 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1303.921433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.921433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.984399 (E_RNA) where: Base-Base interactions energy: -901.857 where: short stacking energy: -360.505 Base-Backbone interact. energy: -0.334 local terms energy: -405.792927 where: bonds (distance) C4'-P energy: -85.018 bonds (distance) P-C4' energy: -85.020 flat angles C4'-P-C4' energy: -91.261 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 4.063 (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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1274.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.969766 (E_RNA) where: Base-Base interactions energy: -895.447 where: short stacking energy: -340.648 Base-Backbone interact. energy: -0.390 local terms energy: -390.133172 where: bonds (distance) C4'-P energy: -74.848 bonds (distance) P-C4' energy: -76.063 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -63.532 tors. eta vs tors. theta energy: -104.008 Dist. restrs. and SS energy: 11.526 (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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1120.441042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.441042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.694855 (E_RNA) where: Base-Base interactions energy: -778.061 where: short stacking energy: -298.254 Base-Backbone interact. energy: -2.696 local terms energy: -345.938626 where: bonds (distance) C4'-P energy: -74.944 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -83.585 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 6.254 (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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -974.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.020388 (E_RNA) where: Base-Base interactions energy: -626.733 where: short stacking energy: -261.243 Base-Backbone interact. energy: 3.923 local terms energy: -354.210216 where: bonds (distance) C4'-P energy: -79.194 bonds (distance) P-C4' energy: -72.227 flat angles C4'-P-C4' energy: -84.493 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -54.813 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -854.887145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.887145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.079349 (E_RNA) where: Base-Base interactions energy: -536.199 where: short stacking energy: -227.023 Base-Backbone interact. energy: -2.725 local terms energy: -323.155763 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -80.419 flat angles C4'-P-C4' energy: -85.655 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -748.272134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.272134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.464520 (E_RNA) where: Base-Base interactions energy: -467.144 where: short stacking energy: -218.458 Base-Backbone interact. energy: -3.370 local terms energy: -285.950164 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1601.259869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.259869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.437495 (E_RNA) where: Base-Base interactions energy: -1107.768 where: short stacking energy: -452.678 Base-Backbone interact. energy: -2.181 local terms energy: -494.488117 where: bonds (distance) C4'-P energy: -101.775 bonds (distance) P-C4' energy: -85.963 flat angles C4'-P-C4' energy: -106.036 flat angles P-C4'-P energy: -67.373 tors. eta vs tors. theta energy: -133.340 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1549.899193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.899193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.731162 (E_RNA) where: Base-Base interactions energy: -1067.750 where: short stacking energy: -447.941 Base-Backbone interact. energy: -1.799 local terms energy: -487.181786 where: bonds (distance) C4'-P energy: -92.421 bonds (distance) P-C4' energy: -94.428 flat angles C4'-P-C4' energy: -99.665 flat angles P-C4'-P energy: -64.360 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: 6.832 (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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1516.510515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.510515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.902515 (E_RNA) where: Base-Base interactions energy: -1041.961 where: short stacking energy: -447.478 Base-Backbone interact. energy: -3.786 local terms energy: -477.155725 where: bonds (distance) C4'-P energy: -86.188 bonds (distance) P-C4' energy: -82.700 flat angles C4'-P-C4' energy: -104.616 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -129.183 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1466.895341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.895341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.671761 (E_RNA) where: Base-Base interactions energy: -1010.739 where: short stacking energy: -417.457 Base-Backbone interact. energy: 0.037 local terms energy: -461.970093 where: bonds (distance) C4'-P energy: -89.959 bonds (distance) P-C4' energy: -89.986 flat angles C4'-P-C4' energy: -92.716 flat angles P-C4'-P energy: -64.564 tors. eta vs tors. theta energy: -124.744 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1330.532288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.532288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.349549 (E_RNA) where: Base-Base interactions energy: -906.904 where: short stacking energy: -357.064 Base-Backbone interact. energy: 2.710 local terms energy: -428.155345 where: bonds (distance) C4'-P energy: -75.734 bonds (distance) P-C4' energy: -77.170 flat angles C4'-P-C4' energy: -96.420 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -102.422 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1245.438714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.438714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.569672 (E_RNA) where: Base-Base interactions energy: -863.810 where: short stacking energy: -352.768 Base-Backbone interact. energy: -2.754 local terms energy: -390.005480 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -103.349 Dist. restrs. and SS energy: 11.131 (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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1142.952298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.952298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.205814 (E_RNA) where: Base-Base interactions energy: -805.979 where: short stacking energy: -306.053 Base-Backbone interact. energy: 1.186 local terms energy: -344.412946 where: bonds (distance) C4'-P energy: -75.608 bonds (distance) P-C4' energy: -78.744 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 6.254 (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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -986.193119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.193119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.619791 (E_RNA) where: Base-Base interactions energy: -654.999 where: short stacking energy: -290.828 Base-Backbone interact. energy: -1.026 local terms energy: -331.593921 where: bonds (distance) C4'-P energy: -74.211 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -65.767 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -793.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.420843 (E_RNA) where: Base-Base interactions energy: -515.288 where: short stacking energy: -216.747 Base-Backbone interact. energy: 3.719 local terms energy: -286.852176 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -75.891 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -763.182395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.182395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.404447 (E_RNA) where: Base-Base interactions energy: -483.941 where: short stacking energy: -197.438 Base-Backbone interact. energy: -1.775 local terms energy: -287.688500 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 10.222 (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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1617.546853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.546853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.896280 (E_RNA) where: Base-Base interactions energy: -1106.896 where: short stacking energy: -459.280 Base-Backbone interact. energy: -0.168 local terms energy: -511.831666 where: bonds (distance) C4'-P energy: -94.435 bonds (distance) P-C4' energy: -96.148 flat angles C4'-P-C4' energy: -107.678 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -140.394 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: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1579.177858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.177858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.497934 (E_RNA) where: Base-Base interactions energy: -1088.667 where: short stacking energy: -446.853 Base-Backbone interact. energy: -2.259 local terms energy: -495.572030 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -96.348 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -141.081 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1514.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.820772 (E_RNA) where: Base-Base interactions energy: -1054.534 where: short stacking energy: -436.954 Base-Backbone interact. energy: -2.138 local terms energy: -468.148668 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -81.671 flat angles C4'-P-C4' energy: -103.703 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 9.956 (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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1459.031170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.031170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.385099 (E_RNA) where: Base-Base interactions energy: -1028.619 where: short stacking energy: -416.761 Base-Backbone interact. energy: -2.213 local terms energy: -434.552554 where: bonds (distance) C4'-P energy: -85.374 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -79.663 flat angles P-C4'-P energy: -72.193 tors. eta vs tors. theta energy: -118.973 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1327.494164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.494164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.695042 (E_RNA) where: Base-Base interactions energy: -923.953 where: short stacking energy: -382.597 Base-Backbone interact. energy: -1.552 local terms energy: -405.190199 where: bonds (distance) C4'-P energy: -87.871 bonds (distance) P-C4' energy: -76.953 flat angles C4'-P-C4' energy: -91.330 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -99.115 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1268.625709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.625709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.043128 (E_RNA) where: Base-Base interactions energy: -900.515 where: short stacking energy: -357.599 Base-Backbone interact. energy: 3.473 local terms energy: -387.001545 where: bonds (distance) C4'-P energy: -68.302 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -100.023 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1094.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.752526 (E_RNA) where: Base-Base interactions energy: -744.869 where: short stacking energy: -321.475 Base-Backbone interact. energy: -1.470 local terms energy: -360.413505 where: bonds (distance) C4'-P energy: -78.612 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -988.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.005410 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -284.267 Base-Backbone interact. energy: 0.096 local terms energy: -347.512378 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -77.546 flat angles C4'-P-C4' energy: -85.775 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -779.607024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.607024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.863713 (E_RNA) where: Base-Base interactions energy: -483.162 where: short stacking energy: -195.724 Base-Backbone interact. energy: -3.445 local terms energy: -295.255784 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -71.150 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -37.572 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -765.458672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.458672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.965140 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -200.528 Base-Backbone interact. energy: 3.821 local terms energy: -301.710394 where: bonds (distance) C4'-P energy: -74.925 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 11.506 (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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1586.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.579755 (E_RNA) where: Base-Base interactions energy: -1116.317 where: short stacking energy: -475.006 Base-Backbone interact. energy: -0.697 local terms energy: -471.566156 where: bonds (distance) C4'-P energy: -85.296 bonds (distance) P-C4' energy: -80.793 flat angles C4'-P-C4' energy: -102.779 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -135.188 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: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1572.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.575447 (E_RNA) where: Base-Base interactions energy: -1111.125 where: short stacking energy: -440.818 Base-Backbone interact. energy: -3.639 local terms energy: -466.810982 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -94.136 flat angles C4'-P-C4' energy: -97.706 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -139.715 Dist. restrs. and SS energy: 8.649 (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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1535.699112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.699112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.660535 (E_RNA) where: Base-Base interactions energy: -1055.104 where: short stacking energy: -464.710 Base-Backbone interact. energy: 3.642 local terms energy: -495.197958 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -93.542 flat angles C4'-P-C4' energy: -107.021 flat angles P-C4'-P energy: -66.038 tors. eta vs tors. theta energy: -147.248 Dist. restrs. and SS energy: 10.961 (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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1481.303370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.303370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.682060 (E_RNA) where: Base-Base interactions energy: -1049.849 where: short stacking energy: -419.451 Base-Backbone interact. energy: -2.098 local terms energy: -435.735387 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -95.767 flat angles P-C4'-P energy: -52.550 tors. eta vs tors. theta energy: -128.826 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1319.496564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.496564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.460545 (E_RNA) where: Base-Base interactions energy: -899.159 where: short stacking energy: -363.297 Base-Backbone interact. energy: -0.615 local terms energy: -424.686094 where: bonds (distance) C4'-P energy: -85.557 bonds (distance) P-C4' energy: -87.600 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -63.338 tors. eta vs tors. theta energy: -98.779 Dist. restrs. and SS energy: 4.964 (S_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: 170 Temperature: 1.150000 Total energy: -1286.918219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.918219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.341263 (E_RNA) where: Base-Base interactions energy: -922.517 where: short stacking energy: -373.781 Base-Backbone interact. energy: 4.111 local terms energy: -387.934922 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -79.208 flat angles C4'-P-C4' energy: -83.945 flat angles P-C4'-P energy: -55.346 tors. eta vs tors. theta energy: -106.139 Dist. restrs. and SS energy: 19.423 (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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1165.925313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.925313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.104530 (E_RNA) where: Base-Base interactions energy: -810.001 where: short stacking energy: -328.653 Base-Backbone interact. energy: -0.888 local terms energy: -363.215306 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -85.653 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -928.042965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.042965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.381049 (E_RNA) where: Base-Base interactions energy: -580.977 where: short stacking energy: -256.594 Base-Backbone interact. energy: -0.872 local terms energy: -351.532238 where: bonds (distance) C4'-P energy: -80.114 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -741.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.473949 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -220.842 Base-Backbone interact. energy: -2.013 local terms energy: -311.320844 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -84.354 flat angles C4'-P-C4' energy: -79.009 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -720.385300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.996672 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.726 local terms energy: -302.889307 where: bonds (distance) C4'-P energy: -80.990 bonds (distance) P-C4' energy: -81.902 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 10.611 (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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1609.305361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.305361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.878838 (E_RNA) where: Base-Base interactions energy: -1131.473 where: short stacking energy: -493.770 Base-Backbone interact. energy: -0.139 local terms energy: -482.266336 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -92.256 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -68.166 tors. eta vs tors. theta energy: -143.862 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1570.352945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.352945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.583091 (E_RNA) where: Base-Base interactions energy: -1097.576 where: short stacking energy: -455.036 Base-Backbone interact. energy: -3.752 local terms energy: -479.255447 where: bonds (distance) C4'-P energy: -86.603 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -107.710 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -134.676 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1541.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.637314 (E_RNA) where: Base-Base interactions energy: -1062.588 where: short stacking energy: -452.678 Base-Backbone interact. energy: -0.199 local terms energy: -490.850900 where: bonds (distance) C4'-P energy: -87.158 bonds (distance) P-C4' energy: -83.970 flat angles C4'-P-C4' energy: -99.603 flat angles P-C4'-P energy: -66.247 tors. eta vs tors. theta energy: -153.872 Dist. restrs. and SS energy: 11.961 (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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1482.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.447489 (E_RNA) where: Base-Base interactions energy: -1030.145 where: short stacking energy: -415.173 Base-Backbone interact. energy: -3.158 local terms energy: -458.144593 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -94.419 flat angles P-C4'-P energy: -66.389 tors. eta vs tors. theta energy: -134.719 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1318.184753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.184753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.280609 (E_RNA) where: Base-Base interactions energy: -915.621 where: short stacking energy: -372.414 Base-Backbone interact. energy: 0.338 local terms energy: -405.997230 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -82.961 flat angles C4'-P-C4' energy: -90.342 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -98.568 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1310.219394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.219394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.538204 (E_RNA) where: Base-Base interactions energy: -906.328 where: short stacking energy: -355.335 Base-Backbone interact. energy: -0.576 local terms energy: -414.634821 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -96.911 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -107.642 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1163.776126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.776126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.323347 (E_RNA) where: Base-Base interactions energy: -802.228 where: short stacking energy: -299.067 Base-Backbone interact. energy: -0.440 local terms energy: -366.656108 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -72.372 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -56.685 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -905.860388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.230148 (E_RNA) where: Base-Base interactions energy: -602.474 where: short stacking energy: -236.881 Base-Backbone interact. energy: -2.550 local terms energy: -307.206604 where: bonds (distance) C4'-P energy: -69.168 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -76.876 flat angles P-C4'-P energy: -48.109 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -777.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.162151 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -216.228 Base-Backbone interact. energy: -1.040 local terms energy: -295.615863 where: bonds (distance) C4'-P energy: -81.761 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -744.012664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.012664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.280845 (E_RNA) where: Base-Base interactions energy: -504.856 where: short stacking energy: -211.703 Base-Backbone interact. energy: 1.698 local terms energy: -249.123521 where: bonds (distance) C4'-P energy: -70.201 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 8.268 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1605.365993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.365993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.513716 (E_RNA) where: Base-Base interactions energy: -1116.033 where: short stacking energy: -468.681 Base-Backbone interact. energy: -0.405 local terms energy: -492.075718 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -88.675 flat angles C4'-P-C4' energy: -95.593 flat angles P-C4'-P energy: -74.313 tors. eta vs tors. theta energy: -141.860 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1567.241078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.241078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.726124 (E_RNA) where: Base-Base interactions energy: -1099.998 where: short stacking energy: -442.665 Base-Backbone interact. energy: -5.737 local terms energy: -465.990421 where: bonds (distance) C4'-P energy: -81.565 bonds (distance) P-C4' energy: -80.038 flat angles C4'-P-C4' energy: -100.371 flat angles P-C4'-P energy: -67.261 tors. eta vs tors. theta energy: -136.755 Dist. restrs. and SS energy: 4.485 (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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1534.357863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.357863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.692742 (E_RNA) where: Base-Base interactions energy: -1079.062 where: short stacking energy: -437.583 Base-Backbone interact. energy: -2.928 local terms energy: -459.702511 where: bonds (distance) C4'-P energy: -81.387 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -96.252 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -127.155 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1503.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.884922 (E_RNA) where: Base-Base interactions energy: -1036.771 where: short stacking energy: -429.909 Base-Backbone interact. energy: -1.777 local terms energy: -473.336954 where: bonds (distance) C4'-P energy: -86.194 bonds (distance) P-C4' energy: -87.486 flat angles C4'-P-C4' energy: -98.581 flat angles P-C4'-P energy: -66.635 tors. eta vs tors. theta energy: -134.440 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1290.364091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.364091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.081474 (E_RNA) where: Base-Base interactions energy: -887.897 where: short stacking energy: -365.814 Base-Backbone interact. energy: -3.310 local terms energy: -403.875220 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -75.758 flat angles C4'-P-C4' energy: -88.497 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: 4.717 (S_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: 172 Temperature: 1.150000 Total energy: -1290.182760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.182760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.577194 (E_RNA) where: Base-Base interactions energy: -886.538 where: short stacking energy: -383.703 Base-Backbone interact. energy: -3.492 local terms energy: -413.547654 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -77.606 flat angles C4'-P-C4' energy: -89.537 flat angles P-C4'-P energy: -63.135 tors. eta vs tors. theta energy: -107.574 Dist. restrs. and SS energy: 13.394 (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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1129.643533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.643533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.440879 (E_RNA) where: Base-Base interactions energy: -774.615 where: short stacking energy: -311.831 Base-Backbone interact. energy: -1.435 local terms energy: -363.391163 where: bonds (distance) C4'-P energy: -75.703 bonds (distance) P-C4' energy: -66.199 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -53.416 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -961.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.094135 (E_RNA) where: Base-Base interactions energy: -613.966 where: short stacking energy: -269.147 Base-Backbone interact. energy: -2.290 local terms energy: -347.838727 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -83.860 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 3.057 (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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -841.527774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.527774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.206347 (E_RNA) where: Base-Base interactions energy: -577.267 where: short stacking energy: -232.366 Base-Backbone interact. energy: -3.970 local terms energy: -268.969280 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -712.181643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.181643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.935042 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -205.676 Base-Backbone interact. energy: 1.579 local terms energy: -286.214579 where: bonds (distance) C4'-P energy: -72.022 bonds (distance) P-C4' energy: -86.245 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 9.753 (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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1625.584989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.584989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.674822 (E_RNA) where: Base-Base interactions energy: -1114.004 where: short stacking energy: -467.731 Base-Backbone interact. energy: -1.801 local terms energy: -513.870463 where: bonds (distance) C4'-P energy: -95.388 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -108.684 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -149.783 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1564.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.692687 (E_RNA) where: Base-Base interactions energy: -1086.656 where: short stacking energy: -447.813 Base-Backbone interact. energy: -2.934 local terms energy: -478.102730 where: bonds (distance) C4'-P energy: -84.515 bonds (distance) P-C4' energy: -89.514 flat angles C4'-P-C4' energy: -102.001 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -133.710 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1536.055433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.055433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.342526 (E_RNA) where: Base-Base interactions energy: -1068.453 where: short stacking energy: -451.028 Base-Backbone interact. energy: -1.420 local terms energy: -472.470181 where: bonds (distance) C4'-P energy: -82.063 bonds (distance) P-C4' energy: -81.782 flat angles C4'-P-C4' energy: -102.313 flat angles P-C4'-P energy: -68.869 tors. eta vs tors. theta energy: -137.443 Dist. restrs. and SS energy: 6.287 (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: 173 Temperature: 1.050000 Total energy: -1480.421473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.421473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.891308 (E_RNA) where: Base-Base interactions energy: -1023.811 where: short stacking energy: -433.294 Base-Backbone interact. energy: 0.860 local terms energy: -464.939456 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -94.095 flat angles C4'-P-C4' energy: -96.095 flat angles P-C4'-P energy: -72.110 tors. eta vs tors. theta energy: -124.812 Dist. restrs. and SS energy: 7.470 (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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1306.479000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.479000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.551508 (E_RNA) where: Base-Base interactions energy: -905.119 where: short stacking energy: -358.412 Base-Backbone interact. energy: -2.339 local terms energy: -403.093683 where: bonds (distance) C4'-P energy: -84.527 bonds (distance) P-C4' energy: -80.900 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -99.449 Dist. restrs. and SS energy: 4.073 (S_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: 173 Temperature: 1.150000 Total energy: -1237.003171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.003171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.693056 (E_RNA) where: Base-Base interactions energy: -848.927 where: short stacking energy: -375.949 Base-Backbone interact. energy: -2.659 local terms energy: -400.107554 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -91.352 flat angles P-C4'-P energy: -61.966 tors. eta vs tors. theta energy: -95.419 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1128.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.549693 (E_RNA) where: Base-Base interactions energy: -791.850 where: short stacking energy: -324.823 Base-Backbone interact. energy: -1.187 local terms energy: -342.513048 where: bonds (distance) C4'-P energy: -74.016 bonds (distance) P-C4' energy: -72.497 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -982.710907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.710907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.422258 (E_RNA) where: Base-Base interactions energy: -648.089 where: short stacking energy: -277.189 Base-Backbone interact. energy: -0.919 local terms energy: -339.414553 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -79.395 flat angles C4'-P-C4' energy: -82.220 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -887.376793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.376793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.611472 (E_RNA) where: Base-Base interactions energy: -597.912 where: short stacking energy: -251.303 Base-Backbone interact. energy: 2.611 local terms energy: -300.311160 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -76.946 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -778.913807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.913807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.391180 (E_RNA) where: Base-Base interactions energy: -508.719 where: short stacking energy: -211.631 Base-Backbone interact. energy: -2.133 local terms energy: -277.539154 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 9.477 (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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1614.136390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.136390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.439472 (E_RNA) where: Base-Base interactions energy: -1106.120 where: short stacking energy: -477.883 Base-Backbone interact. energy: -0.386 local terms energy: -510.933442 where: bonds (distance) C4'-P energy: -92.792 bonds (distance) P-C4' energy: -91.501 flat angles C4'-P-C4' energy: -104.570 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -153.952 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1562.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.753001 (E_RNA) where: Base-Base interactions energy: -1099.143 where: short stacking energy: -444.224 Base-Backbone interact. energy: -4.792 local terms energy: -461.818088 where: bonds (distance) C4'-P energy: -76.134 bonds (distance) P-C4' energy: -88.243 flat angles C4'-P-C4' energy: -98.338 flat angles P-C4'-P energy: -67.770 tors. eta vs tors. theta energy: -131.334 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1555.228414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.228414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.537192 (E_RNA) where: Base-Base interactions energy: -1087.140 where: short stacking energy: -469.242 Base-Backbone interact. energy: -0.396 local terms energy: -475.001867 where: bonds (distance) C4'-P energy: -75.847 bonds (distance) P-C4' energy: -92.350 flat angles C4'-P-C4' energy: -104.483 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -143.035 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1433.728224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.728224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.540983 (E_RNA) where: Base-Base interactions energy: -1005.429 where: short stacking energy: -433.843 Base-Backbone interact. energy: 1.505 local terms energy: -440.617105 where: bonds (distance) C4'-P energy: -79.867 bonds (distance) P-C4' energy: -79.187 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -60.151 tors. eta vs tors. theta energy: -130.785 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1302.826752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.826752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.476806 (E_RNA) where: Base-Base interactions energy: -906.431 where: short stacking energy: -368.079 Base-Backbone interact. energy: -1.431 local terms energy: -401.614807 where: bonds (distance) C4'-P energy: -67.737 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -68.600 tors. eta vs tors. theta energy: -100.265 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1289.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.084380 (E_RNA) where: Base-Base interactions energy: -886.949 where: short stacking energy: -368.749 Base-Backbone interact. energy: -0.485 local terms energy: -414.650176 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -80.166 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 12.448 (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: 174 Temperature: 1.200000 Total energy: -1171.296141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.296141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.512779 (E_RNA) where: Base-Base interactions energy: -783.962 where: short stacking energy: -314.718 Base-Backbone interact. energy: -0.134 local terms energy: -399.416462 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -96.517 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -940.421582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.421582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.795102 (E_RNA) where: Base-Base interactions energy: -631.635 where: short stacking energy: -256.848 Base-Backbone interact. energy: -2.281 local terms energy: -311.878723 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -92.279 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 5.374 (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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -915.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.563349 (E_RNA) where: Base-Base interactions energy: -601.916 where: short stacking energy: -245.359 Base-Backbone interact. energy: -0.035 local terms energy: -321.612416 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -79.891 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 8.324 (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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -807.103562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.103562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.717266 (E_RNA) where: Base-Base interactions energy: -524.771 where: short stacking energy: -220.677 Base-Backbone interact. energy: -3.514 local terms energy: -294.431934 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 15.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1588.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.084165 (E_RNA) where: Base-Base interactions energy: -1089.594 where: short stacking energy: -446.142 Base-Backbone interact. energy: -3.553 local terms energy: -497.936716 where: bonds (distance) C4'-P energy: -90.523 bonds (distance) P-C4' energy: -92.364 flat angles C4'-P-C4' energy: -104.110 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -135.244 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1565.997247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.769938 (E_RNA) where: Base-Base interactions energy: -1098.026 where: short stacking energy: -447.343 Base-Backbone interact. energy: -1.142 local terms energy: -474.602640 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -93.106 flat angles C4'-P-C4' energy: -94.209 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -136.180 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1524.504366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.504366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.268190 (E_RNA) where: Base-Base interactions energy: -1058.283 where: short stacking energy: -456.475 Base-Backbone interact. energy: -0.222 local terms energy: -469.764068 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -88.534 flat angles C4'-P-C4' energy: -98.170 flat angles P-C4'-P energy: -65.382 tors. eta vs tors. theta energy: -131.070 Dist. restrs. and SS energy: 3.764 (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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1457.845452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.845452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.463782 (E_RNA) where: Base-Base interactions energy: -1009.835 where: short stacking energy: -443.830 Base-Backbone interact. energy: -1.771 local terms energy: -457.857991 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -88.898 flat angles C4'-P-C4' energy: -99.777 flat angles P-C4'-P energy: -61.891 tors. eta vs tors. theta energy: -144.411 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1281.066628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.663005 (E_RNA) where: Base-Base interactions energy: -841.379 where: short stacking energy: -343.184 Base-Backbone interact. energy: -3.207 local terms energy: -441.077244 where: bonds (distance) C4'-P energy: -91.053 bonds (distance) P-C4' energy: -98.883 flat angles C4'-P-C4' energy: -93.130 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -99.594 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1273.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.671820 (E_RNA) where: Base-Base interactions energy: -891.113 where: short stacking energy: -348.061 Base-Backbone interact. energy: -3.022 local terms energy: -387.536747 where: bonds (distance) C4'-P energy: -79.343 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -91.111 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -96.703 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. 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: -1170.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.113063 (E_RNA) where: Base-Base interactions energy: -801.321 where: short stacking energy: -315.201 Base-Backbone interact. energy: -2.222 local terms energy: -379.569420 where: bonds (distance) C4'-P energy: -80.965 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -94.744 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -89.200 Dist. restrs. and SS energy: 12.298 (S_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: 175 Temperature: 1.250000 Total energy: -978.021462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.021462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.611520 (E_RNA) where: Base-Base interactions energy: -650.374 where: short stacking energy: -257.412 Base-Backbone interact. energy: -1.979 local terms energy: -329.258899 where: bonds (distance) C4'-P energy: -69.517 bonds (distance) P-C4' energy: -75.614 flat angles C4'-P-C4' energy: -70.694 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -918.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.493820 (E_RNA) where: Base-Base interactions energy: -610.432 where: short stacking energy: -266.508 Base-Backbone interact. energy: -0.580 local terms energy: -318.481541 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -80.597 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -840.599551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.599551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.845187 (E_RNA) where: Base-Base interactions energy: -552.268 where: short stacking energy: -238.432 Base-Backbone interact. energy: 4.687 local terms energy: -297.264672 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -66.453 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -47.719 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1598.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.073647 (E_RNA) where: Base-Base interactions energy: -1141.630 where: short stacking energy: -454.605 Base-Backbone interact. energy: -5.128 local terms energy: -459.315746 where: bonds (distance) C4'-P energy: -79.953 bonds (distance) P-C4' energy: -87.567 flat angles C4'-P-C4' energy: -98.740 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -138.178 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1575.736381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.736381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.325018 (E_RNA) where: Base-Base interactions energy: -1082.218 where: short stacking energy: -466.269 Base-Backbone interact. energy: -3.366 local terms energy: -492.740337 where: bonds (distance) C4'-P energy: -92.585 bonds (distance) P-C4' energy: -82.495 flat angles C4'-P-C4' energy: -105.226 flat angles P-C4'-P energy: -65.095 tors. eta vs tors. theta energy: -147.340 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1499.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.282874 (E_RNA) where: Base-Base interactions energy: -1028.878 where: short stacking energy: -425.702 Base-Backbone interact. energy: -1.125 local terms energy: -476.280488 where: bonds (distance) C4'-P energy: -94.557 bonds (distance) P-C4' energy: -96.924 flat angles C4'-P-C4' energy: -91.428 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -127.562 Dist. restrs. and SS energy: 7.237 (S_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: 176 Temperature: 1.050000 Total energy: -1454.147771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.147771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.727674 (E_RNA) where: Base-Base interactions energy: -1033.074 where: short stacking energy: -433.737 Base-Backbone interact. energy: -2.897 local terms energy: -432.755915 where: bonds (distance) C4'-P energy: -84.775 bonds (distance) P-C4' energy: -83.636 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -137.088 Dist. restrs. and SS energy: 14.580 (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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1311.415696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.415696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.024267 (E_RNA) where: Base-Base interactions energy: -903.158 where: short stacking energy: -367.364 Base-Backbone interact. energy: 12.950 local terms energy: -432.816057 where: bonds (distance) C4'-P energy: -89.827 bonds (distance) P-C4' energy: -79.874 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -103.842 Dist. restrs. and SS energy: 11.609 (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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1229.464112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.464112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.022881 (E_RNA) where: Base-Base interactions energy: -840.948 where: short stacking energy: -343.086 Base-Backbone interact. energy: -1.028 local terms energy: -394.046646 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -88.113 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1151.068200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.068200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.754560 (E_RNA) where: Base-Base interactions energy: -803.053 where: short stacking energy: -291.150 Base-Backbone interact. energy: -1.207 local terms energy: -361.495371 where: bonds (distance) C4'-P energy: -82.058 bonds (distance) P-C4' energy: -86.094 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 14.686 (S_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: 176 Temperature: 1.250000 Total energy: -942.499846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.499846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.173191 (E_RNA) where: Base-Base interactions energy: -627.420 where: short stacking energy: -237.299 Base-Backbone interact. energy: -0.346 local terms energy: -320.407084 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 5.673 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -904.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.101713 (E_RNA) where: Base-Base interactions energy: -599.654 where: short stacking energy: -246.372 Base-Backbone interact. energy: -0.051 local terms energy: -310.396454 where: bonds (distance) C4'-P energy: -85.100 bonds (distance) P-C4' energy: -78.114 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 6.008 (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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -837.901044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.901044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.216364 (E_RNA) where: Base-Base interactions energy: -520.491 where: short stacking energy: -190.800 Base-Backbone interact. energy: -2.357 local terms energy: -328.367626 where: bonds (distance) C4'-P energy: -76.813 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1611.299980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.299980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.289891 (E_RNA) where: Base-Base interactions energy: -1125.944 where: short stacking energy: -484.742 Base-Backbone interact. energy: -1.944 local terms energy: -489.401246 where: bonds (distance) C4'-P energy: -83.716 bonds (distance) P-C4' energy: -89.975 flat angles C4'-P-C4' energy: -102.943 flat angles P-C4'-P energy: -71.706 tors. eta vs tors. theta energy: -141.062 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1585.162479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.162479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.225038 (E_RNA) where: Base-Base interactions energy: -1111.229 where: short stacking energy: -460.963 Base-Backbone interact. energy: -3.338 local terms energy: -472.657678 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -84.252 flat angles C4'-P-C4' energy: -101.511 flat angles P-C4'-P energy: -65.311 tors. eta vs tors. theta energy: -139.559 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1490.060600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.060600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.129737 (E_RNA) where: Base-Base interactions energy: -1049.426 where: short stacking energy: -406.591 Base-Backbone interact. energy: 0.794 local terms energy: -448.497993 where: bonds (distance) C4'-P energy: -82.490 bonds (distance) P-C4' energy: -88.540 flat angles C4'-P-C4' energy: -95.362 flat angles P-C4'-P energy: -63.297 tors. eta vs tors. theta energy: -118.810 Dist. restrs. and SS energy: 7.069 (S_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: 177 Temperature: 1.050000 Total energy: -1459.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.506689 (E_RNA) where: Base-Base interactions energy: -1010.822 where: short stacking energy: -432.035 Base-Backbone interact. energy: -0.321 local terms energy: -455.364095 where: bonds (distance) C4'-P energy: -77.772 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -139.834 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1349.059144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.059144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.646659 (E_RNA) where: Base-Base interactions energy: -942.892 where: short stacking energy: -371.378 Base-Backbone interact. energy: -1.063 local terms energy: -415.691470 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -79.409 flat angles C4'-P-C4' energy: -76.905 flat angles P-C4'-P energy: -66.585 tors. eta vs tors. theta energy: -109.025 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1298.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.873545 (E_RNA) where: Base-Base interactions energy: -918.703 where: short stacking energy: -384.784 Base-Backbone interact. energy: -1.774 local terms energy: -379.396863 where: bonds (distance) C4'-P energy: -78.561 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -67.697 tors. eta vs tors. theta energy: -96.029 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1094.828781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.828781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.747836 (E_RNA) where: Base-Base interactions energy: -749.687 where: short stacking energy: -311.401 Base-Backbone interact. energy: -5.367 local terms energy: -348.693948 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -85.983 flat angles C4'-P-C4' energy: -76.298 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -864.771062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.771062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.350411 (E_RNA) where: Base-Base interactions energy: -570.238 where: short stacking energy: -244.213 Base-Backbone interact. energy: 2.803 local terms energy: -304.914893 where: bonds (distance) C4'-P energy: -84.594 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -69.546 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -871.213456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.512733 (E_RNA) where: Base-Base interactions energy: -566.281 where: short stacking energy: -225.061 Base-Backbone interact. energy: -1.784 local terms energy: -310.447668 where: bonds (distance) C4'-P energy: -81.252 bonds (distance) P-C4' energy: -85.647 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -810.197932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.197932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.584800 (E_RNA) where: Base-Base interactions energy: -528.789 where: short stacking energy: -208.446 Base-Backbone interact. energy: -0.935 local terms energy: -284.861147 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -77.509 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1623.085254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.085254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.621174 (E_RNA) where: Base-Base interactions energy: -1127.950 where: short stacking energy: -478.716 Base-Backbone interact. energy: -0.684 local terms energy: -500.987691 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -95.637 flat angles C4'-P-C4' energy: -107.854 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -143.986 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1560.748756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.748756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.777946 (E_RNA) where: Base-Base interactions energy: -1071.526 where: short stacking energy: -440.654 Base-Backbone interact. energy: -0.981 local terms energy: -490.270865 where: bonds (distance) C4'-P energy: -91.330 bonds (distance) P-C4' energy: -93.558 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -138.287 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1521.123657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.123657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.513296 (E_RNA) where: Base-Base interactions energy: -1069.920 where: short stacking energy: -416.908 Base-Backbone interact. energy: -3.088 local terms energy: -449.505479 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -93.747 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -126.225 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1461.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.758171 (E_RNA) where: Base-Base interactions energy: -1017.172 where: short stacking energy: -433.411 Base-Backbone interact. energy: 0.507 local terms energy: -453.093583 where: bonds (distance) C4'-P energy: -67.575 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -96.335 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -137.225 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1314.963145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.963145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.471786 (E_RNA) where: Base-Base interactions energy: -916.304 where: short stacking energy: -387.160 Base-Backbone interact. energy: 1.006 local terms energy: -407.173822 where: bonds (distance) C4'-P energy: -82.747 bonds (distance) P-C4' energy: -74.461 flat angles C4'-P-C4' energy: -84.492 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -110.192 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1279.053302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.053302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.928800 (E_RNA) where: Base-Base interactions energy: -893.698 where: short stacking energy: -359.116 Base-Backbone interact. energy: -2.164 local terms energy: -394.066387 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -65.300 tors. eta vs tors. theta energy: -98.732 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. 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: -1075.596325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.596325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.016404 (E_RNA) where: Base-Base interactions energy: -731.065 where: short stacking energy: -285.736 Base-Backbone interact. energy: -2.801 local terms energy: -352.150202 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -80.519 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -937.097973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.097973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.338679 (E_RNA) where: Base-Base interactions energy: -611.031 where: short stacking energy: -230.722 Base-Backbone interact. energy: -2.077 local terms energy: -340.231201 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -87.452 flat angles C4'-P-C4' energy: -86.205 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 16.241 (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: 178 Temperature: 1.300000 Total energy: -926.611374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.019628 (E_RNA) where: Base-Base interactions energy: -630.531 where: short stacking energy: -257.056 Base-Backbone interact. energy: -1.522 local terms energy: -296.966696 where: bonds (distance) C4'-P energy: -69.791 bonds (distance) P-C4' energy: -69.607 flat angles C4'-P-C4' energy: -72.367 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -44.504 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -843.590015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.590015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.018116 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -239.555 Base-Backbone interact. energy: -1.012 local terms energy: -318.305236 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. 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: -1597.396453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.396453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.559784 (E_RNA) where: Base-Base interactions energy: -1120.917 where: short stacking energy: -476.664 Base-Backbone interact. energy: 2.750 local terms energy: -486.393323 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -90.520 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -139.719 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1569.402775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.402775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.095951 (E_RNA) where: Base-Base interactions energy: -1071.719 where: short stacking energy: -447.597 Base-Backbone interact. energy: -1.859 local terms energy: -498.517112 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -92.521 flat angles C4'-P-C4' energy: -108.650 flat angles P-C4'-P energy: -74.134 tors. eta vs tors. theta energy: -142.658 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1512.684381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.684381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.289791 (E_RNA) where: Base-Base interactions energy: -1053.490 where: short stacking energy: -447.657 Base-Backbone interact. energy: -2.561 local terms energy: -460.238541 where: bonds (distance) C4'-P energy: -80.246 bonds (distance) P-C4' energy: -77.060 flat angles C4'-P-C4' energy: -104.482 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -134.197 Dist. restrs. and SS energy: 3.605 (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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1490.140311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.140311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.088444 (E_RNA) where: Base-Base interactions energy: -1040.485 where: short stacking energy: -445.095 Base-Backbone interact. energy: 5.150 local terms energy: -459.753033 where: bonds (distance) C4'-P energy: -76.057 bonds (distance) P-C4' energy: -84.856 flat angles C4'-P-C4' energy: -98.882 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -135.850 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1284.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.933721 (E_RNA) where: Base-Base interactions energy: -871.224 where: short stacking energy: -370.660 Base-Backbone interact. energy: -0.221 local terms energy: -416.488723 where: bonds (distance) C4'-P energy: -87.032 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -107.344 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1244.488707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.488707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.611002 (E_RNA) where: Base-Base interactions energy: -860.808 where: short stacking energy: -340.724 Base-Backbone interact. energy: -2.580 local terms energy: -400.223225 where: bonds (distance) C4'-P energy: -77.230 bonds (distance) P-C4' energy: -76.090 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -102.814 Dist. restrs. and SS energy: 19.122 (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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1146.036593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.036593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.435872 (E_RNA) where: Base-Base interactions energy: -789.493 where: short stacking energy: -328.248 Base-Backbone interact. energy: 1.014 local terms energy: -365.956999 where: bonds (distance) C4'-P energy: -83.022 bonds (distance) P-C4' energy: -62.174 flat angles C4'-P-C4' energy: -87.514 flat angles P-C4'-P energy: -55.106 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -890.543891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.543891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.528923 (E_RNA) where: Base-Base interactions energy: -592.592 where: short stacking energy: -246.210 Base-Backbone interact. energy: -0.414 local terms energy: -299.522897 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -90.919 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -48.356 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -918.687549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.687549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.140864 (E_RNA) where: Base-Base interactions energy: -584.404 where: short stacking energy: -252.606 Base-Backbone interact. energy: -2.240 local terms energy: -341.496119 where: bonds (distance) C4'-P energy: -70.900 bonds (distance) P-C4' energy: -79.275 flat angles C4'-P-C4' energy: -84.303 flat angles P-C4'-P energy: -59.309 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -771.914243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.914243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.092849 (E_RNA) where: Base-Base interactions energy: -504.638 where: short stacking energy: -196.957 Base-Backbone interact. energy: -3.840 local terms energy: -276.614931 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -75.510 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 13.179 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1591.753199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.753199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.412846 (E_RNA) where: Base-Base interactions energy: -1119.967 where: short stacking energy: -485.945 Base-Backbone interact. energy: -1.635 local terms energy: -478.810972 where: bonds (distance) C4'-P energy: -87.161 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -98.280 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -139.351 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1589.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.578336 (E_RNA) where: Base-Base interactions energy: -1087.149 where: short stacking energy: -454.798 Base-Backbone interact. energy: -1.794 local terms energy: -503.635598 where: bonds (distance) C4'-P energy: -94.911 bonds (distance) P-C4' energy: -99.278 flat angles C4'-P-C4' energy: -102.019 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -141.374 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1536.376732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.376732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.759790 (E_RNA) where: Base-Base interactions energy: -1061.281 where: short stacking energy: -460.307 Base-Backbone interact. energy: -0.241 local terms energy: -482.237054 where: bonds (distance) C4'-P energy: -83.356 bonds (distance) P-C4' energy: -93.654 flat angles C4'-P-C4' energy: -100.470 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -142.461 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1474.842107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.842107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.779987 (E_RNA) where: Base-Base interactions energy: -1039.277 where: short stacking energy: -424.830 Base-Backbone interact. energy: -0.971 local terms energy: -442.532345 where: bonds (distance) C4'-P energy: -79.929 bonds (distance) P-C4' energy: -70.226 flat angles C4'-P-C4' energy: -97.777 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -131.499 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1281.267206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.267206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.799670 (E_RNA) where: Base-Base interactions energy: -895.320 where: short stacking energy: -360.116 Base-Backbone interact. energy: -1.854 local terms energy: -387.625435 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -89.706 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -90.753 Dist. restrs. and SS energy: 3.532 (S_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: 180 Temperature: 1.150000 Total energy: -1322.578690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.578690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.887829 (E_RNA) where: Base-Base interactions energy: -923.324 where: short stacking energy: -379.573 Base-Backbone interact. energy: -0.157 local terms energy: -412.407066 where: bonds (distance) C4'-P energy: -83.968 bonds (distance) P-C4' energy: -78.635 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -58.160 tors. eta vs tors. theta energy: -98.432 Dist. restrs. and SS energy: 13.309 (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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1111.734903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.734903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.812790 (E_RNA) where: Base-Base interactions energy: -771.256 where: short stacking energy: -288.832 Base-Backbone interact. energy: 0.795 local terms energy: -349.352215 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -80.545 flat angles C4'-P-C4' energy: -84.064 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -938.366694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.366694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.000501 (E_RNA) where: Base-Base interactions energy: -618.649 where: short stacking energy: -280.753 Base-Backbone interact. energy: 1.237 local terms energy: -324.588198 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -79.602 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -848.396546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.396546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.729332 (E_RNA) where: Base-Base interactions energy: -534.523 where: short stacking energy: -234.755 Base-Backbone interact. energy: 0.537 local terms energy: -325.743248 where: bonds (distance) C4'-P energy: -78.519 bonds (distance) P-C4' energy: -79.405 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 11.333 (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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -738.615993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.615993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.009593 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -185.120 Base-Backbone interact. energy: -1.770 local terms energy: -303.881154 where: bonds (distance) C4'-P energy: -84.375 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -86.273 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1601.566019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.566019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.632046 (E_RNA) where: Base-Base interactions energy: -1098.377 where: short stacking energy: -455.881 Base-Backbone interact. energy: 1.912 local terms energy: -512.167299 where: bonds (distance) C4'-P energy: -86.614 bonds (distance) P-C4' energy: -100.633 flat angles C4'-P-C4' energy: -116.767 flat angles P-C4'-P energy: -74.224 tors. eta vs tors. theta energy: -133.930 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1583.711778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.711778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.683225 (E_RNA) where: Base-Base interactions energy: -1086.000 where: short stacking energy: -467.733 Base-Backbone interact. energy: -0.737 local terms energy: -498.947094 where: bonds (distance) C4'-P energy: -89.274 bonds (distance) P-C4' energy: -93.567 flat angles C4'-P-C4' energy: -105.359 flat angles P-C4'-P energy: -65.247 tors. eta vs tors. theta energy: -145.500 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1558.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.308561 (E_RNA) where: Base-Base interactions energy: -1077.323 where: short stacking energy: -465.605 Base-Backbone interact. energy: -1.244 local terms energy: -487.741605 where: bonds (distance) C4'-P energy: -69.685 bonds (distance) P-C4' energy: -92.984 flat angles C4'-P-C4' energy: -109.991 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -148.135 Dist. restrs. and SS energy: 7.585 (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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1460.459759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.459759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.784988 (E_RNA) where: Base-Base interactions energy: -1014.950 where: short stacking energy: -403.236 Base-Backbone interact. energy: -0.410 local terms energy: -450.424834 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -98.839 flat angles C4'-P-C4' energy: -102.639 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -116.472 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1322.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.362250 (E_RNA) where: Base-Base interactions energy: -903.408 where: short stacking energy: -352.834 Base-Backbone interact. energy: -1.720 local terms energy: -419.233939 where: bonds (distance) C4'-P energy: -80.991 bonds (distance) P-C4' energy: -89.805 flat angles C4'-P-C4' energy: -95.045 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -104.734 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1281.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.977771 (E_RNA) where: Base-Base interactions energy: -896.559 where: short stacking energy: -360.413 Base-Backbone interact. energy: -0.845 local terms energy: -398.573955 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -81.820 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1042.481622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.481622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.509721 (E_RNA) where: Base-Base interactions energy: -712.862 where: short stacking energy: -294.523 Base-Backbone interact. energy: -1.209 local terms energy: -336.438961 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 8.028 (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: 181 Temperature: 1.250000 Total energy: -925.556293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.918804 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -268.168 Base-Backbone interact. energy: -0.192 local terms energy: -342.524499 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -84.555 flat angles C4'-P-C4' energy: -80.929 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 12.363 (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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -772.836438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.836438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.019805 (E_RNA) where: Base-Base interactions energy: -496.670 where: short stacking energy: -214.235 Base-Backbone interact. energy: 6.038 local terms energy: -301.387929 where: bonds (distance) C4'-P energy: -70.563 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 19.183 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -701.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.668134 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -174.558 Base-Backbone interact. energy: -2.511 local terms energy: -295.633133 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -89.077 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 11.419 (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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1620.185610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.185610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.524809 (E_RNA) where: Base-Base interactions energy: -1130.807 where: short stacking energy: -464.202 Base-Backbone interact. energy: 0.528 local terms energy: -496.246646 where: bonds (distance) C4'-P energy: -93.993 bonds (distance) P-C4' energy: -90.686 flat angles C4'-P-C4' energy: -105.723 flat angles P-C4'-P energy: -71.123 tors. eta vs tors. theta energy: -134.722 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1565.131122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.131122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.362830 (E_RNA) where: Base-Base interactions energy: -1073.950 where: short stacking energy: -470.289 Base-Backbone interact. energy: -0.692 local terms energy: -493.720719 where: bonds (distance) C4'-P energy: -91.538 bonds (distance) P-C4' energy: -85.308 flat angles C4'-P-C4' energy: -104.951 flat angles P-C4'-P energy: -62.642 tors. eta vs tors. theta energy: -149.281 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1530.019999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.405955 (E_RNA) where: Base-Base interactions energy: -1063.576 where: short stacking energy: -467.889 Base-Backbone interact. energy: -0.801 local terms energy: -472.028965 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -94.073 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -143.554 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1443.796225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.796225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.465852 (E_RNA) where: Base-Base interactions energy: -1022.875 where: short stacking energy: -396.242 Base-Backbone interact. energy: 0.807 local terms energy: -433.398497 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -81.580 flat angles C4'-P-C4' energy: -85.989 flat angles P-C4'-P energy: -67.236 tors. eta vs tors. theta energy: -118.017 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1277.338025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.338025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.050763 (E_RNA) where: Base-Base interactions energy: -875.024 where: short stacking energy: -341.153 Base-Backbone interact. energy: -6.689 local terms energy: -397.337027 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -85.295 flat angles C4'-P-C4' energy: -87.751 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -91.868 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1223.651063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.651063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.051723 (E_RNA) where: Base-Base interactions energy: -853.959 where: short stacking energy: -344.551 Base-Backbone interact. energy: -4.392 local terms energy: -376.700503 where: bonds (distance) C4'-P energy: -71.498 bonds (distance) P-C4' energy: -72.854 flat angles C4'-P-C4' energy: -71.180 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -95.615 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1041.738361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.738361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.610828 (E_RNA) where: Base-Base interactions energy: -700.453 where: short stacking energy: -290.526 Base-Backbone interact. energy: -2.048 local terms energy: -355.109860 where: bonds (distance) C4'-P energy: -79.968 bonds (distance) P-C4' energy: -80.125 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -917.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.975686 (E_RNA) where: Base-Base interactions energy: -603.526 where: short stacking energy: -262.507 Base-Backbone interact. energy: -0.295 local terms energy: -326.154632 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -83.510 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 12.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -815.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.875656 (E_RNA) where: Base-Base interactions energy: -540.156 where: short stacking energy: -219.099 Base-Backbone interact. energy: 7.323 local terms energy: -295.041926 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -72.585 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 12.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -700.050972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.050972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.220149 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -200.542 Base-Backbone interact. energy: 2.619 local terms energy: -262.357956 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1593.256108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.256108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.779984 (E_RNA) where: Base-Base interactions energy: -1104.169 where: short stacking energy: -474.318 Base-Backbone interact. energy: 0.985 local terms energy: -496.596513 where: bonds (distance) C4'-P energy: -91.604 bonds (distance) P-C4' energy: -97.364 flat angles C4'-P-C4' energy: -104.020 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -146.683 Dist. restrs. and SS energy: 6.524 (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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1556.737383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.737383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.684926 (E_RNA) where: Base-Base interactions energy: -1062.391 where: short stacking energy: -441.641 Base-Backbone interact. energy: 0.492 local terms energy: -501.786457 where: bonds (distance) C4'-P energy: -93.553 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -97.083 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -140.845 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1555.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.960667 (E_RNA) where: Base-Base interactions energy: -1050.399 where: short stacking energy: -438.973 Base-Backbone interact. energy: -3.132 local terms energy: -503.429901 where: bonds (distance) C4'-P energy: -95.702 bonds (distance) P-C4' energy: -89.736 flat angles C4'-P-C4' energy: -97.644 flat angles P-C4'-P energy: -75.070 tors. eta vs tors. theta energy: -145.279 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1458.314680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.314680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.398846 (E_RNA) where: Base-Base interactions energy: -1047.554 where: short stacking energy: -421.382 Base-Backbone interact. energy: -2.743 local terms energy: -418.101986 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -75.987 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -120.678 Dist. restrs. and SS energy: 10.084 (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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1294.476120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.476120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.233755 (E_RNA) where: Base-Base interactions energy: -882.255 where: short stacking energy: -350.761 Base-Backbone interact. energy: -3.583 local terms energy: -416.395418 where: bonds (distance) C4'-P energy: -89.098 bonds (distance) P-C4' energy: -79.737 flat angles C4'-P-C4' energy: -99.849 flat angles P-C4'-P energy: -65.559 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1272.722036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.722036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.771994 (E_RNA) where: Base-Base interactions energy: -895.664 where: short stacking energy: -347.835 Base-Backbone interact. energy: -3.868 local terms energy: -386.240844 where: bonds (distance) C4'-P energy: -87.052 bonds (distance) P-C4' energy: -79.364 flat angles C4'-P-C4' energy: -80.533 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -92.754 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1090.256407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.256407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.771378 (E_RNA) where: Base-Base interactions energy: -727.752 where: short stacking energy: -296.360 Base-Backbone interact. energy: -1.967 local terms energy: -376.052265 where: bonds (distance) C4'-P energy: -72.806 bonds (distance) P-C4' energy: -80.857 flat angles C4'-P-C4' energy: -87.145 flat angles P-C4'-P energy: -57.220 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -956.608110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.859911 (E_RNA) where: Base-Base interactions energy: -640.507 where: short stacking energy: -264.466 Base-Backbone interact. energy: -2.040 local terms energy: -320.312875 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -800.113069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.113069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.457177 (E_RNA) where: Base-Base interactions energy: -512.420 where: short stacking energy: -210.869 Base-Backbone interact. energy: 7.619 local terms energy: -313.656216 where: bonds (distance) C4'-P energy: -70.504 bonds (distance) P-C4' energy: -86.138 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 18.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -707.463414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.564109 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -191.936 Base-Backbone interact. energy: -0.093 local terms energy: -307.613019 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -87.504 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -49.142 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 20.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1600.558029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.558029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.795191 (E_RNA) where: Base-Base interactions energy: -1115.301 where: short stacking energy: -472.814 Base-Backbone interact. energy: -2.477 local terms energy: -492.017662 where: bonds (distance) C4'-P energy: -93.715 bonds (distance) P-C4' energy: -84.592 flat angles C4'-P-C4' energy: -102.725 flat angles P-C4'-P energy: -66.136 tors. eta vs tors. theta energy: -144.850 Dist. restrs. and SS energy: 9.237 (S_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: 184 Temperature: 0.950000 Total energy: -1542.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.543887 (E_RNA) where: Base-Base interactions energy: -1041.851 where: short stacking energy: -445.561 Base-Backbone interact. energy: -1.819 local terms energy: -504.873853 where: bonds (distance) C4'-P energy: -89.931 bonds (distance) P-C4' energy: -91.712 flat angles C4'-P-C4' energy: -104.417 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -138.073 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1527.195611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.195611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.233637 (E_RNA) where: Base-Base interactions energy: -1031.812 where: short stacking energy: -444.432 Base-Backbone interact. energy: -0.710 local terms energy: -496.711526 where: bonds (distance) C4'-P energy: -87.149 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -107.195 flat angles P-C4'-P energy: -76.237 tors. eta vs tors. theta energy: -137.178 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1491.337168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.337168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.340193 (E_RNA) where: Base-Base interactions energy: -1048.546 where: short stacking energy: -400.439 Base-Backbone interact. energy: -1.904 local terms energy: -449.890315 where: bonds (distance) C4'-P energy: -80.611 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -93.879 flat angles P-C4'-P energy: -73.916 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1335.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.210275 (E_RNA) where: Base-Base interactions energy: -934.065 where: short stacking energy: -394.484 Base-Backbone interact. energy: -0.067 local terms energy: -402.078358 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -99.688 flat angles C4'-P-C4' energy: -88.109 flat angles P-C4'-P energy: -55.651 tors. eta vs tors. theta energy: -96.789 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1299.494526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.946659 (E_RNA) where: Base-Base interactions energy: -907.204 where: short stacking energy: -369.053 Base-Backbone interact. energy: -2.434 local terms energy: -399.308585 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -57.865 tors. eta vs tors. theta energy: -105.954 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1093.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.964428 (E_RNA) where: Base-Base interactions energy: -732.693 where: short stacking energy: -274.928 Base-Backbone interact. energy: -2.806 local terms energy: -372.465619 where: bonds (distance) C4'-P energy: -71.829 bonds (distance) P-C4' energy: -73.809 flat angles C4'-P-C4' energy: -91.924 flat angles P-C4'-P energy: -63.700 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 14.542 (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: 184 Temperature: 1.250000 Total energy: -962.211209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.211209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.107664 (E_RNA) where: Base-Base interactions energy: -637.598 where: short stacking energy: -255.335 Base-Backbone interact. energy: -0.314 local terms energy: -328.195732 where: bonds (distance) C4'-P energy: -82.488 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -48.438 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -796.037326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.037326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.234851 (E_RNA) where: Base-Base interactions energy: -513.038 where: short stacking energy: -221.792 Base-Backbone interact. energy: 4.740 local terms energy: -298.937381 where: bonds (distance) C4'-P energy: -75.290 bonds (distance) P-C4' energy: -83.977 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 11.198 (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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -634.892845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.892845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.807645 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -176.821 Base-Backbone interact. energy: -2.815 local terms energy: -227.802804 where: bonds (distance) C4'-P energy: -66.174 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 18.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1593.694890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.694890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.961624 (E_RNA) where: Base-Base interactions energy: -1107.498 where: short stacking energy: -448.456 Base-Backbone interact. energy: 0.414 local terms energy: -493.878246 where: bonds (distance) C4'-P energy: -96.744 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -99.816 flat angles P-C4'-P energy: -76.346 tors. eta vs tors. theta energy: -135.289 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1541.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.375830 (E_RNA) where: Base-Base interactions energy: -1050.075 where: short stacking energy: -448.620 Base-Backbone interact. energy: -2.784 local terms energy: -495.517018 where: bonds (distance) C4'-P energy: -86.871 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -106.043 flat angles P-C4'-P energy: -65.492 tors. eta vs tors. theta energy: -149.424 Dist. restrs. and SS energy: 7.116 (S_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: 185 Temperature: 1.000000 Total energy: -1533.648342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.648342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.804639 (E_RNA) where: Base-Base interactions energy: -1068.753 where: short stacking energy: -443.995 Base-Backbone interact. energy: -2.731 local terms energy: -463.320763 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -88.911 flat angles C4'-P-C4' energy: -98.133 flat angles P-C4'-P energy: -67.376 tors. eta vs tors. theta energy: -136.815 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1441.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.441741 (E_RNA) where: Base-Base interactions energy: -1004.056 where: short stacking energy: -402.856 Base-Backbone interact. energy: -0.798 local terms energy: -448.587537 where: bonds (distance) C4'-P energy: -75.100 bonds (distance) P-C4' energy: -87.192 flat angles C4'-P-C4' energy: -99.543 flat angles P-C4'-P energy: -67.771 tors. eta vs tors. theta energy: -118.982 Dist. restrs. and SS energy: 11.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1313.634273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.634273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.903660 (E_RNA) where: Base-Base interactions energy: -909.360 where: short stacking energy: -371.866 Base-Backbone interact. energy: -2.343 local terms energy: -403.201048 where: bonds (distance) C4'-P energy: -93.722 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -96.075 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1272.063222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.063222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.055319 (E_RNA) where: Base-Base interactions energy: -869.039 where: short stacking energy: -333.587 Base-Backbone interact. energy: 0.211 local terms energy: -413.226823 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -76.317 flat angles C4'-P-C4' energy: -95.529 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -100.230 Dist. restrs. and SS energy: 9.992 (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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1049.012432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.012432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.495972 (E_RNA) where: Base-Base interactions energy: -694.038 where: short stacking energy: -280.311 Base-Backbone interact. energy: 1.750 local terms energy: -369.207831 where: bonds (distance) C4'-P energy: -72.429 bonds (distance) P-C4' energy: -78.962 flat angles C4'-P-C4' energy: -88.353 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -980.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.312201 (E_RNA) where: Base-Base interactions energy: -654.976 where: short stacking energy: -266.681 Base-Backbone interact. energy: -0.838 local terms energy: -329.498209 where: bonds (distance) C4'-P energy: -69.526 bonds (distance) P-C4' energy: -80.042 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 4.782 (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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -744.948834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.948834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.440301 (E_RNA) where: Base-Base interactions energy: -473.256 where: short stacking energy: -197.142 Base-Backbone interact. energy: 2.542 local terms energy: -284.725590 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -75.426 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 10.491 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -627.123418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.123418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.840706 (E_RNA) where: Base-Base interactions energy: -360.408 where: short stacking energy: -179.931 Base-Backbone interact. energy: 4.543 local terms energy: -291.975822 where: bonds (distance) C4'-P energy: -79.172 bonds (distance) P-C4' energy: -81.495 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 20.717 (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: 186 Temperature: 0.900000 Total energy: -1586.505289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.505289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.325984 (E_RNA) where: Base-Base interactions energy: -1100.184 where: short stacking energy: -448.619 Base-Backbone interact. energy: 1.591 local terms energy: -492.733240 where: bonds (distance) C4'-P energy: -93.880 bonds (distance) P-C4' energy: -100.857 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -72.193 tors. eta vs tors. theta energy: -131.375 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1565.431294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.431294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.939011 (E_RNA) where: Base-Base interactions energy: -1081.100 where: short stacking energy: -460.875 Base-Backbone interact. energy: -2.828 local terms energy: -489.011001 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -88.404 flat angles C4'-P-C4' energy: -108.555 flat angles P-C4'-P energy: -73.371 tors. eta vs tors. theta energy: -138.195 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1526.511299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.511299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.871310 (E_RNA) where: Base-Base interactions energy: -1052.972 where: short stacking energy: -439.138 Base-Backbone interact. energy: 0.158 local terms energy: -477.058077 where: bonds (distance) C4'-P energy: -79.242 bonds (distance) P-C4' energy: -94.052 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -70.402 tors. eta vs tors. theta energy: -136.446 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1474.883475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.883475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.499586 (E_RNA) where: Base-Base interactions energy: -1038.357 where: short stacking energy: -436.053 Base-Backbone interact. energy: -2.172 local terms energy: -439.970515 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -83.034 flat angles C4'-P-C4' energy: -103.270 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -131.144 Dist. restrs. and SS energy: 5.616 (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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1337.201265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.201265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.369793 (E_RNA) where: Base-Base interactions energy: -919.713 where: short stacking energy: -367.276 Base-Backbone interact. energy: -1.100 local terms energy: -422.555989 where: bonds (distance) C4'-P energy: -83.941 bonds (distance) P-C4' energy: -79.978 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: 6.169 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1186.118500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.118500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.382115 (E_RNA) where: Base-Base interactions energy: -811.024 where: short stacking energy: -319.803 Base-Backbone interact. energy: 1.290 local terms energy: -384.648462 where: bonds (distance) C4'-P energy: -84.425 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -52.113 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: 8.264 (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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1025.221118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.221118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.894449 (E_RNA) where: Base-Base interactions energy: -711.911 where: short stacking energy: -268.965 Base-Backbone interact. energy: 4.149 local terms energy: -336.132786 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -91.243 flat angles C4'-P-C4' energy: -76.236 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 18.673 (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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1042.675307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.675307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.233217 (E_RNA) where: Base-Base interactions energy: -702.529 where: short stacking energy: -303.540 Base-Backbone interact. energy: -1.060 local terms energy: -352.644746 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -87.582 flat angles C4'-P-C4' energy: -93.024 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -786.572812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.572812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.871906 (E_RNA) where: Base-Base interactions energy: -488.888 where: short stacking energy: -214.279 Base-Backbone interact. energy: -2.349 local terms energy: -303.635430 where: bonds (distance) C4'-P energy: -76.473 bonds (distance) P-C4' energy: -76.806 flat angles C4'-P-C4' energy: -79.943 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -719.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.694954 (E_RNA) where: Base-Base interactions energy: -472.401 where: short stacking energy: -186.927 Base-Backbone interact. energy: -1.224 local terms energy: -256.069770 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1596.188912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.188912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.112638 (E_RNA) where: Base-Base interactions energy: -1106.713 where: short stacking energy: -458.611 Base-Backbone interact. energy: -0.072 local terms energy: -496.326984 where: bonds (distance) C4'-P energy: -95.755 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -104.638 flat angles P-C4'-P energy: -74.345 tors. eta vs tors. theta energy: -138.393 Dist. restrs. and SS energy: 6.924 (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: 187 Temperature: 0.950000 Total energy: -1575.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.044576 (E_RNA) where: Base-Base interactions energy: -1090.385 where: short stacking energy: -456.940 Base-Backbone interact. energy: -0.692 local terms energy: -493.967055 where: bonds (distance) C4'-P energy: -97.428 bonds (distance) P-C4' energy: -80.634 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -69.953 tors. eta vs tors. theta energy: -149.874 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1546.307753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.307753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.266539 (E_RNA) where: Base-Base interactions energy: -1073.303 where: short stacking energy: -461.430 Base-Backbone interact. energy: -1.508 local terms energy: -473.456029 where: bonds (distance) C4'-P energy: -88.996 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -103.424 flat angles P-C4'-P energy: -58.197 tors. eta vs tors. theta energy: -138.084 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1495.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.752426 (E_RNA) where: Base-Base interactions energy: -1063.205 where: short stacking energy: -410.605 Base-Backbone interact. energy: 6.149 local terms energy: -451.695763 where: bonds (distance) C4'-P energy: -88.655 bonds (distance) P-C4' energy: -86.327 flat angles C4'-P-C4' energy: -91.246 flat angles P-C4'-P energy: -59.678 tors. eta vs tors. theta energy: -125.790 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1329.541522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.541522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.941432 (E_RNA) where: Base-Base interactions energy: -940.285 where: short stacking energy: -368.277 Base-Backbone interact. energy: -1.567 local terms energy: -390.088897 where: bonds (distance) C4'-P energy: -88.653 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -86.560 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1225.100672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.100672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.622350 (E_RNA) where: Base-Base interactions energy: -853.122 where: short stacking energy: -341.323 Base-Backbone interact. energy: 6.452 local terms energy: -389.952114 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -72.247 flat angles C4'-P-C4' energy: -76.042 flat angles P-C4'-P energy: -73.974 tors. eta vs tors. theta energy: -98.576 Dist. restrs. and SS energy: 11.522 (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: 187 Temperature: 1.200000 Total energy: -1005.409251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.409251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.231199 (E_RNA) where: Base-Base interactions energy: -671.637 where: short stacking energy: -289.227 Base-Backbone interact. energy: -1.496 local terms energy: -352.099000 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 19.822 (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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -973.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.003603 (E_RNA) where: Base-Base interactions energy: -657.282 where: short stacking energy: -247.651 Base-Backbone interact. energy: -3.704 local terms energy: -328.017170 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -821.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.376019 (E_RNA) where: Base-Base interactions energy: -521.242 where: short stacking energy: -210.152 Base-Backbone interact. energy: -1.053 local terms energy: -306.081189 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -730.277775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.277775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.907730 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -196.532 Base-Backbone interact. energy: 2.888 local terms energy: -266.269296 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 13.630 (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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1594.230182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.230182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.242743 (E_RNA) where: Base-Base interactions energy: -1110.979 where: short stacking energy: -467.802 Base-Backbone interact. energy: -0.844 local terms energy: -490.419316 where: bonds (distance) C4'-P energy: -89.634 bonds (distance) P-C4' energy: -84.416 flat angles C4'-P-C4' energy: -102.984 flat angles P-C4'-P energy: -70.861 tors. eta vs tors. theta energy: -142.524 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1554.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.042767 (E_RNA) where: Base-Base interactions energy: -1078.465 where: short stacking energy: -455.988 Base-Backbone interact. energy: -1.843 local terms energy: -481.735118 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -87.481 flat angles C4'-P-C4' energy: -104.745 flat angles P-C4'-P energy: -67.715 tors. eta vs tors. theta energy: -131.400 Dist. restrs. and SS energy: 7.528 (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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1525.511743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.511743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.871272 (E_RNA) where: Base-Base interactions energy: -1058.293 where: short stacking energy: -433.799 Base-Backbone interact. energy: -1.565 local terms energy: -467.013204 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -87.128 flat angles C4'-P-C4' energy: -96.282 flat angles P-C4'-P energy: -63.380 tors. eta vs tors. theta energy: -134.653 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1462.564685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.564685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.464557 (E_RNA) where: Base-Base interactions energy: -991.332 where: short stacking energy: -416.832 Base-Backbone interact. energy: -1.161 local terms energy: -479.970949 where: bonds (distance) C4'-P energy: -87.127 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -108.700 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -136.241 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1325.115435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.115435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.018926 (E_RNA) where: Base-Base interactions energy: -903.542 where: short stacking energy: -369.635 Base-Backbone interact. energy: -1.833 local terms energy: -421.644386 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -93.008 flat angles P-C4'-P energy: -60.291 tors. eta vs tors. theta energy: -98.826 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1240.002044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.002044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.219356 (E_RNA) where: Base-Base interactions energy: -847.588 where: short stacking energy: -346.733 Base-Backbone interact. energy: 0.876 local terms energy: -403.507626 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -85.919 flat angles C4'-P-C4' energy: -86.884 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -101.897 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -983.173696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.173696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.180073 (E_RNA) where: Base-Base interactions energy: -667.226 where: short stacking energy: -273.448 Base-Backbone interact. energy: -5.079 local terms energy: -327.874691 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -85.960 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 17.006 (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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -970.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.011095 (E_RNA) where: Base-Base interactions energy: -660.260 where: short stacking energy: -263.636 Base-Backbone interact. energy: -1.153 local terms energy: -325.598196 where: bonds (distance) C4'-P energy: -73.532 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 16.905 (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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -836.930267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.930267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.935241 (E_RNA) where: Base-Base interactions energy: -551.638 where: short stacking energy: -232.652 Base-Backbone interact. energy: -2.028 local terms energy: -291.268849 where: bonds (distance) C4'-P energy: -72.899 bonds (distance) P-C4' energy: -81.913 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -710.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.868600 (E_RNA) where: Base-Base interactions energy: -453.191 where: short stacking energy: -179.180 Base-Backbone interact. energy: -3.122 local terms energy: -266.555529 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -68.396 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 12.008 (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: 189 Temperature: 0.900000 Total energy: -1599.005661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.005661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.857862 (E_RNA) where: Base-Base interactions energy: -1100.292 where: short stacking energy: -459.499 Base-Backbone interact. energy: 1.856 local terms energy: -508.422751 where: bonds (distance) C4'-P energy: -98.628 bonds (distance) P-C4' energy: -92.996 flat angles C4'-P-C4' energy: -105.412 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -143.811 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1566.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.549854 (E_RNA) where: Base-Base interactions energy: -1072.277 where: short stacking energy: -450.338 Base-Backbone interact. energy: 0.466 local terms energy: -502.739266 where: bonds (distance) C4'-P energy: -95.752 bonds (distance) P-C4' energy: -88.677 flat angles C4'-P-C4' energy: -105.003 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -145.136 Dist. restrs. and SS energy: 8.038 (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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1532.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.993016 (E_RNA) where: Base-Base interactions energy: -1072.325 where: short stacking energy: -461.011 Base-Backbone interact. energy: -1.400 local terms energy: -461.267789 where: bonds (distance) C4'-P energy: -73.526 bonds (distance) P-C4' energy: -89.734 flat angles C4'-P-C4' energy: -94.062 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -131.031 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1453.038510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.038510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.154406 (E_RNA) where: Base-Base interactions energy: -1010.434 where: short stacking energy: -397.896 Base-Backbone interact. energy: 2.187 local terms energy: -446.907629 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -89.731 flat angles C4'-P-C4' energy: -90.311 flat angles P-C4'-P energy: -69.421 tors. eta vs tors. theta energy: -112.555 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1294.891363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.891363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.867973 (E_RNA) where: Base-Base interactions energy: -890.707 where: short stacking energy: -361.650 Base-Backbone interact. energy: -0.823 local terms energy: -410.338637 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -88.432 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: 6.977 (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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1238.658350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.658350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.932901 (E_RNA) where: Base-Base interactions energy: -850.693 where: short stacking energy: -336.196 Base-Backbone interact. energy: 1.554 local terms energy: -406.793864 where: bonds (distance) C4'-P energy: -71.961 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 17.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1041.165667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.165667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.237298 (E_RNA) where: Base-Base interactions energy: -732.652 where: short stacking energy: -312.597 Base-Backbone interact. energy: 0.298 local terms energy: -324.883053 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 16.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -946.667242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.667242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.595217 (E_RNA) where: Base-Base interactions energy: -634.167 where: short stacking energy: -239.699 Base-Backbone interact. energy: -1.385 local terms energy: -323.043149 where: bonds (distance) C4'-P energy: -75.725 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 11.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -833.929418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.929418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.111758 (E_RNA) where: Base-Base interactions energy: -558.507 where: short stacking energy: -232.307 Base-Backbone interact. energy: -4.766 local terms energy: -284.839093 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -63.322 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 14.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -782.848058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.848058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.965168 (E_RNA) where: Base-Base interactions energy: -511.082 where: short stacking energy: -203.709 Base-Backbone interact. energy: -2.890 local terms energy: -276.993335 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -64.903 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1585.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.885603 (E_RNA) where: Base-Base interactions energy: -1069.882 where: short stacking energy: -476.889 Base-Backbone interact. energy: -2.089 local terms energy: -521.914637 where: bonds (distance) C4'-P energy: -90.057 bonds (distance) P-C4' energy: -92.163 flat angles C4'-P-C4' energy: -111.158 flat angles P-C4'-P energy: -77.770 tors. eta vs tors. theta energy: -150.767 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1564.416952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.416952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.662254 (E_RNA) where: Base-Base interactions energy: -1079.036 where: short stacking energy: -451.754 Base-Backbone interact. energy: -0.249 local terms energy: -494.377408 where: bonds (distance) C4'-P energy: -94.523 bonds (distance) P-C4' energy: -90.352 flat angles C4'-P-C4' energy: -104.056 flat angles P-C4'-P energy: -66.216 tors. eta vs tors. theta energy: -139.230 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1546.221589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.221589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.900955 (E_RNA) where: Base-Base interactions energy: -1105.483 where: short stacking energy: -446.129 Base-Backbone interact. energy: -0.581 local terms energy: -442.837221 where: bonds (distance) C4'-P energy: -84.764 bonds (distance) P-C4' energy: -85.337 flat angles C4'-P-C4' energy: -81.362 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -128.436 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: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1456.692925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.692925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.641721 (E_RNA) where: Base-Base interactions energy: -1004.846 where: short stacking energy: -405.618 Base-Backbone interact. energy: -2.944 local terms energy: -452.852317 where: bonds (distance) C4'-P energy: -84.814 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -97.660 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -130.324 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1294.098453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.098453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.336357 (E_RNA) where: Base-Base interactions energy: -892.685 where: short stacking energy: -351.850 Base-Backbone interact. energy: -1.467 local terms energy: -406.184777 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -87.241 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -105.610 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1176.972328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.972328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.566616 (E_RNA) where: Base-Base interactions energy: -804.853 where: short stacking energy: -320.130 Base-Backbone interact. energy: -4.697 local terms energy: -378.016761 where: bonds (distance) C4'-P energy: -70.709 bonds (distance) P-C4' energy: -82.422 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -62.918 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 10.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1045.486121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.486121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.682262 (E_RNA) where: Base-Base interactions energy: -699.127 where: short stacking energy: -286.716 Base-Backbone interact. energy: -1.420 local terms energy: -360.135929 where: bonds (distance) C4'-P energy: -79.013 bonds (distance) P-C4' energy: -73.692 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: 15.196 (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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -959.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.877599 (E_RNA) where: Base-Base interactions energy: -648.869 where: short stacking energy: -255.018 Base-Backbone interact. energy: 3.443 local terms energy: -323.452082 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -87.715 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -50.405 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 9.644 (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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -856.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.873870 (E_RNA) where: Base-Base interactions energy: -568.442 where: short stacking energy: -249.793 Base-Backbone interact. energy: -2.068 local terms energy: -297.363668 where: bonds (distance) C4'-P energy: -76.385 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -71.061 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 11.625 (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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -809.911465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.911465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.523974 (E_RNA) where: Base-Base interactions energy: -529.717 where: short stacking energy: -229.191 Base-Backbone interact. energy: -0.100 local terms energy: -290.706018 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 10.613 (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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1578.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.765819 (E_RNA) where: Base-Base interactions energy: -1069.964 where: short stacking energy: -458.377 Base-Backbone interact. energy: -2.802 local terms energy: -512.000117 where: bonds (distance) C4'-P energy: -96.952 bonds (distance) P-C4' energy: -86.694 flat angles C4'-P-C4' energy: -103.684 flat angles P-C4'-P energy: -76.973 tors. eta vs tors. theta energy: -147.697 Dist. restrs. and SS energy: 5.872 (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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1573.978275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.978275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.435743 (E_RNA) where: Base-Base interactions energy: -1110.584 where: short stacking energy: -456.006 Base-Backbone interact. energy: -1.133 local terms energy: -463.718915 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -88.966 flat angles C4'-P-C4' energy: -101.403 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -133.196 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1541.510011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.510011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.204362 (E_RNA) where: Base-Base interactions energy: -1086.404 where: short stacking energy: -444.299 Base-Backbone interact. energy: -2.385 local terms energy: -462.415305 where: bonds (distance) C4'-P energy: -72.215 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -102.390 flat angles P-C4'-P energy: -67.738 tors. eta vs tors. theta energy: -135.276 Dist. restrs. and SS energy: 9.694 (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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1438.820765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.820765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.431344 (E_RNA) where: Base-Base interactions energy: -998.593 where: short stacking energy: -413.518 Base-Backbone interact. energy: -0.718 local terms energy: -448.120843 where: bonds (distance) C4'-P energy: -90.871 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -66.401 tors. eta vs tors. theta energy: -121.683 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1290.154145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.154145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.695432 (E_RNA) where: Base-Base interactions energy: -890.012 where: short stacking energy: -373.279 Base-Backbone interact. energy: -0.974 local terms energy: -404.710012 where: bonds (distance) C4'-P energy: -70.998 bonds (distance) P-C4' energy: -83.320 flat angles C4'-P-C4' energy: -93.180 flat angles P-C4'-P energy: -57.433 tors. eta vs tors. theta energy: -99.779 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1188.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.898778 (E_RNA) where: Base-Base interactions energy: -805.090 where: short stacking energy: -337.134 Base-Backbone interact. energy: 1.250 local terms energy: -396.058999 where: bonds (distance) C4'-P energy: -86.853 bonds (distance) P-C4' energy: -83.176 flat angles C4'-P-C4' energy: -87.379 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1045.286570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.380482 (E_RNA) where: Base-Base interactions energy: -701.875 where: short stacking energy: -285.325 Base-Backbone interact. energy: -1.979 local terms energy: -353.526336 where: bonds (distance) C4'-P energy: -77.501 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: 12.094 (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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -908.295530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.295530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.811128 (E_RNA) where: Base-Base interactions energy: -591.063 where: short stacking energy: -239.649 Base-Backbone interact. energy: 2.646 local terms energy: -324.394319 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -894.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.615390 (E_RNA) where: Base-Base interactions energy: -596.403 where: short stacking energy: -241.355 Base-Backbone interact. energy: -2.134 local terms energy: -310.078456 where: bonds (distance) C4'-P energy: -71.492 bonds (distance) P-C4' energy: -78.902 flat angles C4'-P-C4' energy: -82.648 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 14.518 (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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -766.222113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.222113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.659394 (E_RNA) where: Base-Base interactions energy: -492.997 where: short stacking energy: -204.766 Base-Backbone interact. energy: -4.192 local terms energy: -282.470046 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 13.437 (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: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1618.292820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.292820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.474042 (E_RNA) where: Base-Base interactions energy: -1111.311 where: short stacking energy: -481.837 Base-Backbone interact. energy: -2.310 local terms energy: -509.853565 where: bonds (distance) C4'-P energy: -90.794 bonds (distance) P-C4' energy: -96.840 flat angles C4'-P-C4' energy: -100.750 flat angles P-C4'-P energy: -64.408 tors. eta vs tors. theta energy: -157.062 Dist. restrs. and SS energy: 5.181 (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: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1583.133747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.133747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.508463 (E_RNA) where: Base-Base interactions energy: -1096.233 where: short stacking energy: -458.287 Base-Backbone interact. energy: -1.153 local terms energy: -487.122016 where: bonds (distance) C4'-P energy: -88.126 bonds (distance) P-C4' energy: -101.052 flat angles C4'-P-C4' energy: -99.965 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -141.170 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1476.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.091892 (E_RNA) where: Base-Base interactions energy: -1040.419 where: short stacking energy: -418.630 Base-Backbone interact. energy: -2.205 local terms energy: -438.467633 where: bonds (distance) C4'-P energy: -71.452 bonds (distance) P-C4' energy: -86.843 flat angles C4'-P-C4' energy: -94.778 flat angles P-C4'-P energy: -60.430 tors. eta vs tors. theta energy: -124.965 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1476.588927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.588927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.231722 (E_RNA) where: Base-Base interactions energy: -1050.622 where: short stacking energy: -452.071 Base-Backbone interact. energy: 0.744 local terms energy: -435.352771 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -91.327 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -135.486 Dist. restrs. and SS energy: 8.643 (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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1286.060726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.060726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.397816 (E_RNA) where: Base-Base interactions energy: -892.157 where: short stacking energy: -374.831 Base-Backbone interact. energy: -3.718 local terms energy: -402.522796 where: bonds (distance) C4'-P energy: -77.719 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -90.046 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -107.309 Dist. restrs. and SS energy: 12.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1174.882094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.882094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.710424 (E_RNA) where: Base-Base interactions energy: -781.964 where: short stacking energy: -322.152 Base-Backbone interact. energy: 0.605 local terms energy: -411.352239 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -93.844 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -91.507 Dist. restrs. and SS energy: 17.828 (S_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: 192 Temperature: 1.200000 Total energy: -1022.883430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.883430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.831858 (E_RNA) where: Base-Base interactions energy: -689.114 where: short stacking energy: -285.142 Base-Backbone interact. energy: 2.736 local terms energy: -348.453663 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -84.145 flat angles C4'-P-C4' energy: -98.163 flat angles P-C4'-P energy: -50.884 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1016.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.048087 (E_RNA) where: Base-Base interactions energy: -686.974 where: short stacking energy: -267.792 Base-Backbone interact. energy: 2.857 local terms energy: -350.931346 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -78.297 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: 18.229 (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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -836.676278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.676278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.146831 (E_RNA) where: Base-Base interactions energy: -594.252 where: short stacking energy: -242.879 Base-Backbone interact. energy: 0.933 local terms energy: -265.828159 where: bonds (distance) C4'-P energy: -61.629 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 22.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -798.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.227265 (E_RNA) where: Base-Base interactions energy: -501.625 where: short stacking energy: -207.965 Base-Backbone interact. energy: 3.095 local terms energy: -309.697346 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1597.507968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.507968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.935878 (E_RNA) where: Base-Base interactions energy: -1096.809 where: short stacking energy: -481.902 Base-Backbone interact. energy: -2.682 local terms energy: -503.445487 where: bonds (distance) C4'-P energy: -92.352 bonds (distance) P-C4' energy: -87.219 flat angles C4'-P-C4' energy: -112.337 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -150.125 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1571.327608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.327608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.471918 (E_RNA) where: Base-Base interactions energy: -1085.165 where: short stacking energy: -469.294 Base-Backbone interact. energy: 1.576 local terms energy: -490.882125 where: bonds (distance) C4'-P energy: -94.101 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -99.325 flat angles P-C4'-P energy: -67.906 tors. eta vs tors. theta energy: -146.716 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1488.947693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.947693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.983360 (E_RNA) where: Base-Base interactions energy: -1039.136 where: short stacking energy: -430.112 Base-Backbone interact. energy: -2.534 local terms energy: -451.312453 where: bonds (distance) C4'-P energy: -85.207 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -99.297 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -131.048 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1475.562232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.562232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.904519 (E_RNA) where: Base-Base interactions energy: -1035.798 where: short stacking energy: -431.700 Base-Backbone interact. energy: -2.451 local terms energy: -444.655186 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -83.681 flat angles C4'-P-C4' energy: -96.579 flat angles P-C4'-P energy: -68.502 tors. eta vs tors. theta energy: -131.444 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1325.582035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.582035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.789828 (E_RNA) where: Base-Base interactions energy: -888.029 where: short stacking energy: -354.346 Base-Backbone interact. energy: 0.515 local terms energy: -439.275879 where: bonds (distance) C4'-P energy: -89.947 bonds (distance) P-C4' energy: -89.139 flat angles C4'-P-C4' energy: -92.879 flat angles P-C4'-P energy: -62.311 tors. eta vs tors. theta energy: -105.000 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1192.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.402925 (E_RNA) where: Base-Base interactions energy: -814.857 where: short stacking energy: -356.317 Base-Backbone interact. energy: 3.935 local terms energy: -391.481101 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -82.881 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1064.040578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.983132 (E_RNA) where: Base-Base interactions energy: -726.483 where: short stacking energy: -301.741 Base-Backbone interact. energy: -3.511 local terms energy: -339.988719 where: bonds (distance) C4'-P energy: -84.409 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 5.943 (S_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: 193 Temperature: 1.250000 Total energy: -1038.569507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.569507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.996600 (E_RNA) where: Base-Base interactions energy: -717.015 where: short stacking energy: -281.784 Base-Backbone interact. energy: -1.370 local terms energy: -338.611210 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 18.427 (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: 193 Temperature: 1.300000 Total energy: -848.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.930336 (E_RNA) where: Base-Base interactions energy: -542.033 where: short stacking energy: -204.850 Base-Backbone interact. energy: 2.793 local terms energy: -316.690327 where: bonds (distance) C4'-P energy: -69.059 bonds (distance) P-C4' energy: -94.035 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -784.830487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.830487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.402642 (E_RNA) where: Base-Base interactions energy: -505.038 where: short stacking energy: -227.338 Base-Backbone interact. energy: 1.726 local terms energy: -292.090261 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -81.518 flat angles C4'-P-C4' energy: -70.270 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 10.572 (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: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1609.538563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.702229 (E_RNA) where: Base-Base interactions energy: -1102.978 where: short stacking energy: -483.916 Base-Backbone interact. energy: -2.186 local terms energy: -510.537680 where: bonds (distance) C4'-P energy: -102.297 bonds (distance) P-C4' energy: -84.540 flat angles C4'-P-C4' energy: -103.421 flat angles P-C4'-P energy: -68.282 tors. eta vs tors. theta energy: -151.997 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1580.416939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.513260 (E_RNA) where: Base-Base interactions energy: -1106.977 where: short stacking energy: -458.137 Base-Backbone interact. energy: -2.417 local terms energy: -472.118930 where: bonds (distance) C4'-P energy: -85.386 bonds (distance) P-C4' energy: -77.610 flat angles C4'-P-C4' energy: -101.826 flat angles P-C4'-P energy: -69.962 tors. eta vs tors. theta energy: -137.334 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1483.938456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.938456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.181124 (E_RNA) where: Base-Base interactions energy: -1020.609 where: short stacking energy: -431.613 Base-Backbone interact. energy: 2.234 local terms energy: -469.806657 where: bonds (distance) C4'-P energy: -89.343 bonds (distance) P-C4' energy: -95.324 flat angles C4'-P-C4' energy: -95.042 flat angles P-C4'-P energy: -62.166 tors. eta vs tors. theta energy: -127.933 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1461.372215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.372215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.865385 (E_RNA) where: Base-Base interactions energy: -1000.371 where: short stacking energy: -432.014 Base-Backbone interact. energy: -1.095 local terms energy: -471.399192 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -94.020 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -141.095 Dist. restrs. and SS energy: 11.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1337.460444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.460444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.359329 (E_RNA) where: Base-Base interactions energy: -916.700 where: short stacking energy: -382.147 Base-Backbone interact. energy: -2.294 local terms energy: -419.364626 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -76.416 flat angles C4'-P-C4' energy: -102.008 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -102.902 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1199.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.418634 (E_RNA) where: Base-Base interactions energy: -838.962 where: short stacking energy: -339.405 Base-Backbone interact. energy: -0.194 local terms energy: -367.262792 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -89.069 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -93.216 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1116.219504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.219504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.615453 (E_RNA) where: Base-Base interactions energy: -759.371 where: short stacking energy: -325.770 Base-Backbone interact. energy: -1.057 local terms energy: -365.187502 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -74.163 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1052.665009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.665009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.814651 (E_RNA) where: Base-Base interactions energy: -679.869 where: short stacking energy: -291.943 Base-Backbone interact. energy: -0.119 local terms energy: -379.826690 where: bonds (distance) C4'-P energy: -84.706 bonds (distance) P-C4' energy: -91.654 flat angles C4'-P-C4' energy: -79.742 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -844.169718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.169718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.209563 (E_RNA) where: Base-Base interactions energy: -543.629 where: short stacking energy: -226.299 Base-Backbone interact. energy: -2.908 local terms energy: -304.673053 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -829.076639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.076639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.263112 (E_RNA) where: Base-Base interactions energy: -521.911 where: short stacking energy: -223.430 Base-Backbone interact. energy: -1.805 local terms energy: -311.546630 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -83.877 flat angles C4'-P-C4' energy: -67.129 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 6.186 (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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1621.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.768317 (E_RNA) where: Base-Base interactions energy: -1117.423 where: short stacking energy: -477.931 Base-Backbone interact. energy: -1.785 local terms energy: -508.561133 where: bonds (distance) C4'-P energy: -92.940 bonds (distance) P-C4' energy: -89.194 flat angles C4'-P-C4' energy: -103.127 flat angles P-C4'-P energy: -71.916 tors. eta vs tors. theta energy: -151.384 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1541.278040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.700807 (E_RNA) where: Base-Base interactions energy: -1053.705 where: short stacking energy: -432.907 Base-Backbone interact. energy: -3.226 local terms energy: -492.769812 where: bonds (distance) C4'-P energy: -90.539 bonds (distance) P-C4' energy: -104.444 flat angles C4'-P-C4' energy: -104.341 flat angles P-C4'-P energy: -74.413 tors. eta vs tors. theta energy: -119.032 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1530.932226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.932226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.578877 (E_RNA) where: Base-Base interactions energy: -1053.731 where: short stacking energy: -457.353 Base-Backbone interact. energy: -2.312 local terms energy: -476.536649 where: bonds (distance) C4'-P energy: -85.866 bonds (distance) P-C4' energy: -86.513 flat angles C4'-P-C4' energy: -98.301 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -146.439 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1451.248143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.248143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.307351 (E_RNA) where: Base-Base interactions energy: -994.667 where: short stacking energy: -425.005 Base-Backbone interact. energy: -0.035 local terms energy: -466.605260 where: bonds (distance) C4'-P energy: -88.509 bonds (distance) P-C4' energy: -90.468 flat angles C4'-P-C4' energy: -106.853 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -120.228 Dist. restrs. and SS energy: 10.059 (S_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: 195 Temperature: 1.100000 Total energy: -1346.585334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.585334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.030107 (E_RNA) where: Base-Base interactions energy: -927.229 where: short stacking energy: -363.223 Base-Backbone interact. energy: 0.362 local terms energy: -421.162571 where: bonds (distance) C4'-P energy: -82.772 bonds (distance) P-C4' energy: -74.419 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -69.150 tors. eta vs tors. theta energy: -99.839 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1151.031808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.031808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.997721 (E_RNA) where: Base-Base interactions energy: -795.380 where: short stacking energy: -333.918 Base-Backbone interact. energy: -2.783 local terms energy: -362.834853 where: bonds (distance) C4'-P energy: -66.955 bonds (distance) P-C4' energy: -85.384 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1179.512254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.512254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.922173 (E_RNA) where: Base-Base interactions energy: -780.608 where: short stacking energy: -327.408 Base-Backbone interact. energy: -3.135 local terms energy: -413.179212 where: bonds (distance) C4'-P energy: -81.611 bonds (distance) P-C4' energy: -80.492 flat angles C4'-P-C4' energy: -92.947 flat angles P-C4'-P energy: -63.172 tors. eta vs tors. theta energy: -94.957 Dist. restrs. and SS energy: 17.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1016.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.369844 (E_RNA) where: Base-Base interactions energy: -694.654 where: short stacking energy: -287.476 Base-Backbone interact. energy: 0.217 local terms energy: -325.933102 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -83.363 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -64.318 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -816.768720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.768720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.056986 (E_RNA) where: Base-Base interactions energy: -540.545 where: short stacking energy: -220.814 Base-Backbone interact. energy: -1.559 local terms energy: -288.952700 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -81.422 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -54.658 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -802.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.491170 (E_RNA) where: Base-Base interactions energy: -543.096 where: short stacking energy: -230.897 Base-Backbone interact. energy: 3.042 local terms energy: -272.437200 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1613.037048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.209747 (E_RNA) where: Base-Base interactions energy: -1111.246 where: short stacking energy: -480.737 Base-Backbone interact. energy: -2.712 local terms energy: -504.252080 where: bonds (distance) C4'-P energy: -96.431 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -103.323 flat angles P-C4'-P energy: -66.065 tors. eta vs tors. theta energy: -149.625 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1548.328045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.328045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.757237 (E_RNA) where: Base-Base interactions energy: -1099.779 where: short stacking energy: -436.157 Base-Backbone interact. energy: -1.950 local terms energy: -456.027939 where: bonds (distance) C4'-P energy: -79.375 bonds (distance) P-C4' energy: -87.092 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -65.850 tors. eta vs tors. theta energy: -128.598 Dist. restrs. and SS energy: 9.429 (S_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: 196 Temperature: 1.000000 Total energy: -1506.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.259545 (E_RNA) where: Base-Base interactions energy: -1041.356 where: short stacking energy: -415.174 Base-Backbone interact. energy: -0.522 local terms energy: -466.381967 where: bonds (distance) C4'-P energy: -76.897 bonds (distance) P-C4' energy: -83.019 flat angles C4'-P-C4' energy: -96.633 flat angles P-C4'-P energy: -68.000 tors. eta vs tors. theta energy: -141.833 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1457.055561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.055561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.088091 (E_RNA) where: Base-Base interactions energy: -1018.362 where: short stacking energy: -441.040 Base-Backbone interact. energy: -1.905 local terms energy: -446.822034 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -91.654 flat angles C4'-P-C4' energy: -93.192 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -128.961 Dist. restrs. and SS energy: 10.033 (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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1299.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.947512 (E_RNA) where: Base-Base interactions energy: -882.263 where: short stacking energy: -347.724 Base-Backbone interact. energy: -3.763 local terms energy: -418.921428 where: bonds (distance) C4'-P energy: -70.656 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -96.530 flat angles P-C4'-P energy: -63.794 tors. eta vs tors. theta energy: -101.315 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1151.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.015061 (E_RNA) where: Base-Base interactions energy: -761.511 where: short stacking energy: -338.408 Base-Backbone interact. energy: 1.148 local terms energy: -401.652018 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -83.497 flat angles C4'-P-C4' energy: -91.588 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -90.275 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1071.315573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.315573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.267808 (E_RNA) where: Base-Base interactions energy: -738.465 where: short stacking energy: -314.943 Base-Backbone interact. energy: 0.726 local terms energy: -354.528568 where: bonds (distance) C4'-P energy: -76.372 bonds (distance) P-C4' energy: -73.180 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -85.702 Dist. restrs. and SS energy: 20.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1002.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.999128 (E_RNA) where: Base-Base interactions energy: -666.905 where: short stacking energy: -292.538 Base-Backbone interact. energy: -0.096 local terms energy: -345.998871 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -77.310 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -65.857 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -849.515151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.515151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.588019 (E_RNA) where: Base-Base interactions energy: -547.074 where: short stacking energy: -244.951 Base-Backbone interact. energy: -0.312 local terms energy: -313.201681 where: bonds (distance) C4'-P energy: -86.888 bonds (distance) P-C4' energy: -75.985 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -772.209170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.209170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.162318 (E_RNA) where: Base-Base interactions energy: -512.721 where: short stacking energy: -208.760 Base-Backbone interact. energy: -1.496 local terms energy: -271.945657 where: bonds (distance) C4'-P energy: -79.954 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 13.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1599.898910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.898910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.371428 (E_RNA) where: Base-Base interactions energy: -1128.766 where: short stacking energy: -476.816 Base-Backbone interact. energy: -2.269 local terms energy: -476.336161 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -107.696 flat angles P-C4'-P energy: -62.731 tors. eta vs tors. theta energy: -145.227 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1543.700317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.700317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.524020 (E_RNA) where: Base-Base interactions energy: -1070.014 where: short stacking energy: -427.631 Base-Backbone interact. energy: -1.950 local terms energy: -481.559851 where: bonds (distance) C4'-P energy: -90.123 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -112.480 flat angles P-C4'-P energy: -63.895 tors. eta vs tors. theta energy: -131.644 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1499.301298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.301298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.717986 (E_RNA) where: Base-Base interactions energy: -1038.298 where: short stacking energy: -434.935 Base-Backbone interact. energy: -2.877 local terms energy: -461.542970 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -83.873 flat angles C4'-P-C4' energy: -101.738 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -129.675 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1457.846758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.846758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.730207 (E_RNA) where: Base-Base interactions energy: -1024.450 where: short stacking energy: -435.030 Base-Backbone interact. energy: 0.540 local terms energy: -442.819443 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -98.249 flat angles P-C4'-P energy: -69.611 tors. eta vs tors. theta energy: -132.611 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1328.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.488836 (E_RNA) where: Base-Base interactions energy: -915.252 where: short stacking energy: -348.555 Base-Backbone interact. energy: -1.603 local terms energy: -418.633405 where: bonds (distance) C4'-P energy: -85.541 bonds (distance) P-C4' energy: -81.827 flat angles C4'-P-C4' energy: -90.731 flat angles P-C4'-P energy: -61.538 tors. eta vs tors. theta energy: -98.997 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1180.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.840235 (E_RNA) where: Base-Base interactions energy: -821.071 where: short stacking energy: -350.942 Base-Backbone interact. energy: 1.941 local terms energy: -374.709896 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -98.483 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1152.628220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.628220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.357781 (E_RNA) where: Base-Base interactions energy: -792.653 where: short stacking energy: -333.259 Base-Backbone interact. energy: 0.724 local terms energy: -376.428722 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -80.932 flat angles C4'-P-C4' energy: -80.324 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -88.175 Dist. restrs. and SS energy: 15.730 (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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -939.236356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.236356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.819878 (E_RNA) where: Base-Base interactions energy: -623.612 where: short stacking energy: -272.634 Base-Backbone interact. energy: -0.822 local terms energy: -320.386699 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -87.778 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -850.870940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.870940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.274928 (E_RNA) where: Base-Base interactions energy: -535.782 where: short stacking energy: -243.391 Base-Backbone interact. energy: -2.403 local terms energy: -317.090372 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -82.552 flat angles C4'-P-C4' energy: -77.550 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -759.242358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.242358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.572521 (E_RNA) where: Base-Base interactions energy: -509.757 where: short stacking energy: -209.290 Base-Backbone interact. energy: -0.567 local terms energy: -269.247861 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 20.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1583.708392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.708392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.334751 (E_RNA) where: Base-Base interactions energy: -1089.843 where: short stacking energy: -465.908 Base-Backbone interact. energy: -3.755 local terms energy: -498.736713 where: bonds (distance) C4'-P energy: -80.215 bonds (distance) P-C4' energy: -88.015 flat angles C4'-P-C4' energy: -106.323 flat angles P-C4'-P energy: -75.799 tors. eta vs tors. theta energy: -148.384 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1577.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.353395 (E_RNA) where: Base-Base interactions energy: -1099.803 where: short stacking energy: -465.309 Base-Backbone interact. energy: -0.658 local terms energy: -485.892511 where: bonds (distance) C4'-P energy: -84.609 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -114.329 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -139.528 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1533.184783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.184783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.411167 (E_RNA) where: Base-Base interactions energy: -1040.930 where: short stacking energy: -444.780 Base-Backbone interact. energy: -0.004 local terms energy: -495.477035 where: bonds (distance) C4'-P energy: -90.400 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -104.187 flat angles P-C4'-P energy: -78.288 tors. eta vs tors. theta energy: -138.844 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1453.031339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.031339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.726214 (E_RNA) where: Base-Base interactions energy: -1015.374 where: short stacking energy: -440.828 Base-Backbone interact. energy: 6.734 local terms energy: -458.085800 where: bonds (distance) C4'-P energy: -81.178 bonds (distance) P-C4' energy: -81.007 flat angles C4'-P-C4' energy: -92.064 flat angles P-C4'-P energy: -67.763 tors. eta vs tors. theta energy: -136.073 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1313.460830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.460830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.856248 (E_RNA) where: Base-Base interactions energy: -924.806 where: short stacking energy: -381.476 Base-Backbone interact. energy: 1.082 local terms energy: -392.132698 where: bonds (distance) C4'-P energy: -66.134 bonds (distance) P-C4' energy: -80.904 flat angles C4'-P-C4' energy: -89.856 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -100.402 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1143.252486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.252486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.754207 (E_RNA) where: Base-Base interactions energy: -790.337 where: short stacking energy: -315.912 Base-Backbone interact. energy: -3.827 local terms energy: -368.590413 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: 19.502 (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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1140.394623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.394623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.683431 (E_RNA) where: Base-Base interactions energy: -787.539 where: short stacking energy: -328.175 Base-Backbone interact. energy: -1.518 local terms energy: -367.626307 where: bonds (distance) C4'-P energy: -76.933 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -86.129 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -95.498 Dist. restrs. and SS energy: 16.289 (S_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: 198 Temperature: 1.250000 Total energy: -930.484887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.484887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.871351 (E_RNA) where: Base-Base interactions energy: -616.891 where: short stacking energy: -240.365 Base-Backbone interact. energy: -2.483 local terms energy: -318.498271 where: bonds (distance) C4'-P energy: -75.249 bonds (distance) P-C4' energy: -97.631 flat angles C4'-P-C4' energy: -70.191 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -810.553041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.553041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.847393 (E_RNA) where: Base-Base interactions energy: -534.999 where: short stacking energy: -224.932 Base-Backbone interact. energy: -2.163 local terms energy: -283.685231 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -68.285 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -786.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.960959 (E_RNA) where: Base-Base interactions energy: -500.776 where: short stacking energy: -205.434 Base-Backbone interact. energy: 2.775 local terms energy: -303.960612 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -83.569 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1566.129113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.129113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.779535 (E_RNA) where: Base-Base interactions energy: -1091.436 where: short stacking energy: -456.064 Base-Backbone interact. energy: -6.063 local terms energy: -477.281045 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -91.202 flat angles C4'-P-C4' energy: -99.437 flat angles P-C4'-P energy: -68.073 tors. eta vs tors. theta energy: -131.963 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1586.668790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.668790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.281013 (E_RNA) where: Base-Base interactions energy: -1105.058 where: short stacking energy: -471.252 Base-Backbone interact. energy: 0.199 local terms energy: -491.421927 where: bonds (distance) C4'-P energy: -97.061 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -101.968 flat angles P-C4'-P energy: -66.434 tors. eta vs tors. theta energy: -146.601 Dist. restrs. and SS energy: 9.612 (S_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: 199 Temperature: 1.000000 Total energy: -1508.599729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.599729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.678198 (E_RNA) where: Base-Base interactions energy: -1025.170 where: short stacking energy: -436.910 Base-Backbone interact. energy: -2.254 local terms energy: -484.253772 where: bonds (distance) C4'-P energy: -90.939 bonds (distance) P-C4' energy: -87.692 flat angles C4'-P-C4' energy: -106.552 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -141.764 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1456.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.168953 (E_RNA) where: Base-Base interactions energy: -1031.409 where: short stacking energy: -432.306 Base-Backbone interact. energy: 3.347 local terms energy: -439.106752 where: bonds (distance) C4'-P energy: -86.255 bonds (distance) P-C4' energy: -70.740 flat angles C4'-P-C4' energy: -99.684 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -134.384 Dist. restrs. and SS energy: 10.174 (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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1359.357833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.623929 (E_RNA) where: Base-Base interactions energy: -933.757 where: short stacking energy: -412.981 Base-Backbone interact. energy: -1.059 local terms energy: -425.808308 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -88.808 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -120.020 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1155.237369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.237369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.908810 (E_RNA) where: Base-Base interactions energy: -777.119 where: short stacking energy: -303.991 Base-Backbone interact. energy: -0.425 local terms energy: -395.365465 where: bonds (distance) C4'-P energy: -75.410 bonds (distance) P-C4' energy: -86.267 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -67.502 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: 17.671 (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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1086.381293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.392479 (E_RNA) where: Base-Base interactions energy: -731.314 where: short stacking energy: -281.223 Base-Backbone interact. energy: -1.099 local terms energy: -363.979959 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -82.135 flat angles C4'-P-C4' energy: -82.630 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -75.746 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -918.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.742086 (E_RNA) where: Base-Base interactions energy: -617.636 where: short stacking energy: -248.377 Base-Backbone interact. energy: -2.230 local terms energy: -302.876804 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -50.543 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -883.731767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.731767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.811703 (E_RNA) where: Base-Base interactions energy: -561.374 where: short stacking energy: -253.339 Base-Backbone interact. energy: 0.858 local terms energy: -332.296499 where: bonds (distance) C4'-P energy: -80.092 bonds (distance) P-C4' energy: -82.774 flat angles C4'-P-C4' energy: -79.416 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -770.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.956068 (E_RNA) where: Base-Base interactions energy: -489.993 where: short stacking energy: -213.012 Base-Backbone interact. energy: -2.985 local terms energy: -286.977699 where: bonds (distance) C4'-P energy: -85.253 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1606.522552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.522552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.959471 (E_RNA) where: Base-Base interactions energy: -1111.575 where: short stacking energy: -480.385 Base-Backbone interact. energy: -1.664 local terms energy: -500.720860 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -93.434 flat angles C4'-P-C4' energy: -105.462 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -148.862 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1529.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.430528 (E_RNA) where: Base-Base interactions energy: -1067.574 where: short stacking energy: -430.331 Base-Backbone interact. energy: -1.131 local terms energy: -467.726088 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -83.700 flat angles C4'-P-C4' energy: -98.574 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -136.043 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1519.542984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.542984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.018901 (E_RNA) where: Base-Base interactions energy: -1062.303 where: short stacking energy: -450.771 Base-Backbone interact. energy: 1.488 local terms energy: -463.203853 where: bonds (distance) C4'-P energy: -80.131 bonds (distance) P-C4' energy: -86.601 flat angles C4'-P-C4' energy: -93.358 flat angles P-C4'-P energy: -61.301 tors. eta vs tors. theta energy: -141.813 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1492.194771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.194771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.099384 (E_RNA) where: Base-Base interactions energy: -1049.936 where: short stacking energy: -426.806 Base-Backbone interact. energy: -2.754 local terms energy: -448.410159 where: bonds (distance) C4'-P energy: -84.155 bonds (distance) P-C4' energy: -87.674 flat angles C4'-P-C4' energy: -89.385 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -123.939 Dist. restrs. and SS energy: 8.905 (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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1320.458735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.458735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.382798 (E_RNA) where: Base-Base interactions energy: -898.538 where: short stacking energy: -351.543 Base-Backbone interact. energy: 2.575 local terms energy: -426.420162 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -95.228 flat angles C4'-P-C4' energy: -94.935 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -101.194 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: 200 Temperature: 1.150000 Total energy: -1154.389147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.389147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.546403 (E_RNA) where: Base-Base interactions energy: -790.097 where: short stacking energy: -336.638 Base-Backbone interact. energy: -2.381 local terms energy: -376.068176 where: bonds (distance) C4'-P energy: -77.745 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -86.116 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1072.240964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.494752 (E_RNA) where: Base-Base interactions energy: -715.822 where: short stacking energy: -300.656 Base-Backbone interact. energy: -1.760 local terms energy: -367.912918 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -76.646 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 13.254 (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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -928.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.127273 (E_RNA) where: Base-Base interactions energy: -623.926 where: short stacking energy: -253.019 Base-Backbone interact. energy: 0.119 local terms energy: -311.320670 where: bonds (distance) C4'-P energy: -74.338 bonds (distance) P-C4' energy: -79.857 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -851.759706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.759706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.035180 (E_RNA) where: Base-Base interactions energy: -578.570 where: short stacking energy: -251.160 Base-Backbone interact. energy: 2.975 local terms energy: -286.439231 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -71.404 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -771.230348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.165761 (E_RNA) where: Base-Base interactions energy: -503.069 where: short stacking energy: -203.030 Base-Backbone interact. energy: 3.786 local terms energy: -284.882444 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 12.935 (S_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: 201 Temperature: 0.900000 Total energy: -1596.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.876348 (E_RNA) where: Base-Base interactions energy: -1092.626 where: short stacking energy: -472.351 Base-Backbone interact. energy: -1.903 local terms energy: -510.346563 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -107.021 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -150.942 Dist. restrs. and SS energy: 8.837 (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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1527.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.118995 (E_RNA) where: Base-Base interactions energy: -1048.101 where: short stacking energy: -442.144 Base-Backbone interact. energy: 2.642 local terms energy: -486.659933 where: bonds (distance) C4'-P energy: -85.187 bonds (distance) P-C4' energy: -87.300 flat angles C4'-P-C4' energy: -102.194 flat angles P-C4'-P energy: -76.741 tors. eta vs tors. theta energy: -135.237 Dist. restrs. and SS energy: 4.185 (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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1523.067106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.067106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.540537 (E_RNA) where: Base-Base interactions energy: -1065.463 where: short stacking energy: -449.390 Base-Backbone interact. energy: -1.886 local terms energy: -458.191434 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -102.286 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -140.258 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1486.889685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.889685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.594198 (E_RNA) where: Base-Base interactions energy: -1044.964 where: short stacking energy: -430.925 Base-Backbone interact. energy: -2.416 local terms energy: -448.214310 where: bonds (distance) C4'-P energy: -79.190 bonds (distance) P-C4' energy: -91.701 flat angles C4'-P-C4' energy: -87.858 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -128.576 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1335.697436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.697436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.829052 (E_RNA) where: Base-Base interactions energy: -938.245 where: short stacking energy: -377.027 Base-Backbone interact. energy: -2.511 local terms energy: -397.072642 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -70.132 flat angles C4'-P-C4' energy: -94.497 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -100.044 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1145.375563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.375563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.027815 (E_RNA) where: Base-Base interactions energy: -785.416 where: short stacking energy: -323.773 Base-Backbone interact. energy: -2.027 local terms energy: -370.584851 where: bonds (distance) C4'-P energy: -75.111 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -89.238 flat angles P-C4'-P energy: -47.793 tors. eta vs tors. theta energy: -78.973 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1083.280531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.280531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.140471 (E_RNA) where: Base-Base interactions energy: -750.691 where: short stacking energy: -308.146 Base-Backbone interact. energy: -2.331 local terms energy: -343.118411 where: bonds (distance) C4'-P energy: -67.944 bonds (distance) P-C4' energy: -81.001 flat angles C4'-P-C4' energy: -73.792 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -88.841 Dist. restrs. and SS energy: 12.860 (S_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: 201 Temperature: 1.250000 Total energy: -905.472673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.472673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.426102 (E_RNA) where: Base-Base interactions energy: -594.910 where: short stacking energy: -242.634 Base-Backbone interact. energy: -3.263 local terms energy: -314.252763 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -96.738 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 6.953 (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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -822.450272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.450272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.484857 (E_RNA) where: Base-Base interactions energy: -510.098 where: short stacking energy: -213.359 Base-Backbone interact. energy: 0.771 local terms energy: -318.158351 where: bonds (distance) C4'-P energy: -86.153 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -820.525269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.525269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.868086 (E_RNA) where: Base-Base interactions energy: -531.423 where: short stacking energy: -242.026 Base-Backbone interact. energy: 0.371 local terms energy: -298.816685 where: bonds (distance) C4'-P energy: -69.322 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -50.260 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1591.639811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.639811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.346725 (E_RNA) where: Base-Base interactions energy: -1078.638 where: short stacking energy: -482.565 Base-Backbone interact. energy: -0.729 local terms energy: -519.979145 where: bonds (distance) C4'-P energy: -89.760 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -104.330 flat angles P-C4'-P energy: -76.677 tors. eta vs tors. theta energy: -150.761 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1545.501267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.501267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.440069 (E_RNA) where: Base-Base interactions energy: -1081.128 where: short stacking energy: -456.161 Base-Backbone interact. energy: -1.995 local terms energy: -469.317430 where: bonds (distance) C4'-P energy: -82.627 bonds (distance) P-C4' energy: -93.676 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -131.974 Dist. restrs. and SS energy: 6.939 (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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1515.501960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.501960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.978915 (E_RNA) where: Base-Base interactions energy: -1025.841 where: short stacking energy: -429.167 Base-Backbone interact. energy: -4.856 local terms energy: -486.281479 where: bonds (distance) C4'-P energy: -93.842 bonds (distance) P-C4' energy: -101.065 flat angles C4'-P-C4' energy: -105.056 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -137.486 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1461.028019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.028019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.703089 (E_RNA) where: Base-Base interactions energy: -1022.401 where: short stacking energy: -421.618 Base-Backbone interact. energy: -2.698 local terms energy: -443.603996 where: bonds (distance) C4'-P energy: -84.765 bonds (distance) P-C4' energy: -81.671 flat angles C4'-P-C4' energy: -87.081 flat angles P-C4'-P energy: -59.600 tors. eta vs tors. theta energy: -130.488 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1314.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.824303 (E_RNA) where: Base-Base interactions energy: -905.965 where: short stacking energy: -367.272 Base-Backbone interact. energy: -1.466 local terms energy: -409.393149 where: bonds (distance) C4'-P energy: -76.392 bonds (distance) P-C4' energy: -83.691 flat angles C4'-P-C4' energy: -100.462 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -102.986 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1152.554410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.554410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.928184 (E_RNA) where: Base-Base interactions energy: -785.106 where: short stacking energy: -300.668 Base-Backbone interact. energy: -4.305 local terms energy: -378.517532 where: bonds (distance) C4'-P energy: -67.598 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -60.793 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: 15.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1093.777806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.777806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.312446 (E_RNA) where: Base-Base interactions energy: -727.860 where: short stacking energy: -312.613 Base-Backbone interact. energy: 1.518 local terms energy: -379.970524 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -75.546 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -51.874 tors. eta vs tors. theta energy: -93.336 Dist. restrs. and SS energy: 12.535 (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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -908.055839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.055839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.186718 (E_RNA) where: Base-Base interactions energy: -614.056 where: short stacking energy: -252.401 Base-Backbone interact. energy: 2.796 local terms energy: -303.925879 where: bonds (distance) C4'-P energy: -77.014 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -847.880364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.880364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.869863 (E_RNA) where: Base-Base interactions energy: -535.526 where: short stacking energy: -247.400 Base-Backbone interact. energy: -3.417 local terms energy: -323.926634 where: bonds (distance) C4'-P energy: -67.227 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 14.989 (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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -822.576444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.576444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.548903 (E_RNA) where: Base-Base interactions energy: -527.885 where: short stacking energy: -236.414 Base-Backbone interact. energy: 0.104 local terms energy: -302.768012 where: bonds (distance) C4'-P energy: -86.906 bonds (distance) P-C4' energy: -67.678 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 7.972 (S_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: 203 Temperature: 0.900000 Total energy: -1625.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.732025 (E_RNA) where: Base-Base interactions energy: -1109.602 where: short stacking energy: -491.659 Base-Backbone interact. energy: -2.350 local terms energy: -522.780479 where: bonds (distance) C4'-P energy: -100.450 bonds (distance) P-C4' energy: -89.727 flat angles C4'-P-C4' energy: -112.486 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -148.399 Dist. restrs. and SS energy: 9.325 (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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1563.166470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.166470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.243404 (E_RNA) where: Base-Base interactions energy: -1094.788 where: short stacking energy: -464.789 Base-Backbone interact. energy: 0.276 local terms energy: -470.731334 where: bonds (distance) C4'-P energy: -75.338 bonds (distance) P-C4' energy: -81.018 flat angles C4'-P-C4' energy: -101.593 flat angles P-C4'-P energy: -70.684 tors. eta vs tors. theta energy: -142.099 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1528.393168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.683349 (E_RNA) where: Base-Base interactions energy: -1058.356 where: short stacking energy: -442.958 Base-Backbone interact. energy: -4.011 local terms energy: -469.315815 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -109.400 flat angles P-C4'-P energy: -62.781 tors. eta vs tors. theta energy: -137.664 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1464.157926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.157926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.081348 (E_RNA) where: Base-Base interactions energy: -1007.903 where: short stacking energy: -413.842 Base-Backbone interact. energy: -0.303 local terms energy: -464.875590 where: bonds (distance) C4'-P energy: -90.499 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -96.236 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -126.658 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1306.539250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.539250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.100796 (E_RNA) where: Base-Base interactions energy: -895.039 where: short stacking energy: -359.160 Base-Backbone interact. energy: -2.515 local terms energy: -415.547112 where: bonds (distance) C4'-P energy: -85.375 bonds (distance) P-C4' energy: -80.959 flat angles C4'-P-C4' energy: -92.413 flat angles P-C4'-P energy: -54.038 tors. eta vs tors. theta energy: -102.763 Dist. restrs. and SS energy: 6.562 (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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1178.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.697891 (E_RNA) where: Base-Base interactions energy: -795.575 where: short stacking energy: -313.715 Base-Backbone interact. energy: -1.375 local terms energy: -391.748321 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -81.515 Dist. restrs. and SS energy: 9.765 (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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1077.479307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.479307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.838429 (E_RNA) where: Base-Base interactions energy: -726.671 where: short stacking energy: -323.512 Base-Backbone interact. energy: -1.315 local terms energy: -364.852025 where: bonds (distance) C4'-P energy: -68.728 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -84.086 Dist. restrs. and SS energy: 15.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -898.921557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.921557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.860684 (E_RNA) where: Base-Base interactions energy: -608.776 where: short stacking energy: -251.336 Base-Backbone interact. energy: -2.003 local terms energy: -296.081540 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 7.939 (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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -911.752902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.752902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.973468 (E_RNA) where: Base-Base interactions energy: -606.387 where: short stacking energy: -257.451 Base-Backbone interact. energy: 0.941 local terms energy: -311.527259 where: bonds (distance) C4'-P energy: -77.004 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -836.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.416131 (E_RNA) where: Base-Base interactions energy: -535.335 where: short stacking energy: -203.926 Base-Backbone interact. energy: -3.068 local terms energy: -303.013465 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1614.944410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.944410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.264099 (E_RNA) where: Base-Base interactions energy: -1100.682 where: short stacking energy: -463.461 Base-Backbone interact. energy: -2.448 local terms energy: -519.134450 where: bonds (distance) C4'-P energy: -96.272 bonds (distance) P-C4' energy: -103.551 flat angles C4'-P-C4' energy: -109.217 flat angles P-C4'-P energy: -69.621 tors. eta vs tors. theta energy: -140.474 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1579.751439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.751439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.662746 (E_RNA) where: Base-Base interactions energy: -1081.734 where: short stacking energy: -459.601 Base-Backbone interact. energy: -3.982 local terms energy: -495.947104 where: bonds (distance) C4'-P energy: -88.001 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -108.751 flat angles P-C4'-P energy: -64.218 tors. eta vs tors. theta energy: -140.178 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1504.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.242327 (E_RNA) where: Base-Base interactions energy: -1071.207 where: short stacking energy: -451.418 Base-Backbone interact. energy: 1.782 local terms energy: -441.816833 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -98.779 flat angles P-C4'-P energy: -67.985 tors. eta vs tors. theta energy: -122.412 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1481.122508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.122508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.841115 (E_RNA) where: Base-Base interactions energy: -1020.271 where: short stacking energy: -428.873 Base-Backbone interact. energy: -3.309 local terms energy: -466.260875 where: bonds (distance) C4'-P energy: -86.880 bonds (distance) P-C4' energy: -93.006 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -51.439 tors. eta vs tors. theta energy: -131.321 Dist. restrs. and SS energy: 8.719 (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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1266.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.294235 (E_RNA) where: Base-Base interactions energy: -876.287 where: short stacking energy: -362.618 Base-Backbone interact. energy: -0.049 local terms energy: -398.957874 where: bonds (distance) C4'-P energy: -82.081 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -53.611 tors. eta vs tors. theta energy: -95.784 Dist. restrs. and SS energy: 8.547 (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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1193.053848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.053848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.233818 (E_RNA) where: Base-Base interactions energy: -800.356 where: short stacking energy: -330.748 Base-Backbone interact. energy: -1.145 local terms energy: -403.733608 where: bonds (distance) C4'-P energy: -93.708 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -98.759 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -86.008 Dist. restrs. and SS energy: 12.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1059.682932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.737682 (E_RNA) where: Base-Base interactions energy: -705.676 where: short stacking energy: -309.875 Base-Backbone interact. energy: -2.432 local terms energy: -369.630111 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -91.692 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: 18.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -924.563510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.563510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.622010 (E_RNA) where: Base-Base interactions energy: -612.047 where: short stacking energy: -244.395 Base-Backbone interact. energy: 0.256 local terms energy: -321.831128 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -84.879 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -882.504411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.504411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.741400 (E_RNA) where: Base-Base interactions energy: -568.915 where: short stacking energy: -241.822 Base-Backbone interact. energy: -2.661 local terms energy: -317.165750 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -91.372 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -768.632705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.715347 (E_RNA) where: Base-Base interactions energy: -509.869 where: short stacking energy: -199.675 Base-Backbone interact. energy: 3.786 local terms energy: -272.632229 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 10.083 (S_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: 205 Temperature: 0.900000 Total energy: -1589.294019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.294019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.519344 (E_RNA) where: Base-Base interactions energy: -1098.931 where: short stacking energy: -471.481 Base-Backbone interact. energy: -1.611 local terms energy: -496.977095 where: bonds (distance) C4'-P energy: -84.062 bonds (distance) P-C4' energy: -86.209 flat angles C4'-P-C4' energy: -104.144 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -148.747 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1586.469243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.469243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.771281 (E_RNA) where: Base-Base interactions energy: -1076.876 where: short stacking energy: -442.187 Base-Backbone interact. energy: -3.029 local terms energy: -508.866539 where: bonds (distance) C4'-P energy: -101.267 bonds (distance) P-C4' energy: -90.105 flat angles C4'-P-C4' energy: -100.391 flat angles P-C4'-P energy: -67.714 tors. eta vs tors. theta energy: -149.389 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1490.366371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.366371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.677760 (E_RNA) where: Base-Base interactions energy: -1023.796 where: short stacking energy: -446.359 Base-Backbone interact. energy: 3.039 local terms energy: -475.920763 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -94.528 flat angles C4'-P-C4' energy: -102.177 flat angles P-C4'-P energy: -71.438 tors. eta vs tors. theta energy: -131.594 Dist. restrs. and SS energy: 6.311 (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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1495.371337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.371337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.429457 (E_RNA) where: Base-Base interactions energy: -1033.634 where: short stacking energy: -415.192 Base-Backbone interact. energy: -2.871 local terms energy: -467.923702 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -101.585 flat angles P-C4'-P energy: -70.142 tors. eta vs tors. theta energy: -124.423 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1322.118055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.118055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.903718 (E_RNA) where: Base-Base interactions energy: -892.360 where: short stacking energy: -356.487 Base-Backbone interact. energy: -1.779 local terms energy: -438.765141 where: bonds (distance) C4'-P energy: -91.662 bonds (distance) P-C4' energy: -87.396 flat angles C4'-P-C4' energy: -93.419 flat angles P-C4'-P energy: -65.331 tors. eta vs tors. theta energy: -100.957 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1180.913071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.913071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.112746 (E_RNA) where: Base-Base interactions energy: -785.169 where: short stacking energy: -330.576 Base-Backbone interact. energy: -0.832 local terms energy: -399.111916 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -92.803 flat angles C4'-P-C4' energy: -81.822 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -91.700 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1104.025298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.025298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.692358 (E_RNA) where: Base-Base interactions energy: -749.550 where: short stacking energy: -313.439 Base-Backbone interact. energy: -1.542 local terms energy: -375.600397 where: bonds (distance) C4'-P energy: -83.047 bonds (distance) P-C4' energy: -92.283 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -78.832 Dist. restrs. and SS energy: 22.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -939.412733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.412733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.508086 (E_RNA) where: Base-Base interactions energy: -610.997 where: short stacking energy: -272.230 Base-Backbone interact. energy: -0.892 local terms energy: -341.619217 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -85.525 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 14.095 (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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -886.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.712425 (E_RNA) where: Base-Base interactions energy: -589.663 where: short stacking energy: -248.389 Base-Backbone interact. energy: 0.635 local terms energy: -309.685079 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -70.362 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 12.465 (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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -775.295604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.295604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.810930 (E_RNA) where: Base-Base interactions energy: -505.150 where: short stacking energy: -204.585 Base-Backbone interact. energy: 2.653 local terms energy: -282.314615 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -88.659 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 9.515 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1623.652005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.652005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.931373 (E_RNA) where: Base-Base interactions energy: -1137.556 where: short stacking energy: -465.523 Base-Backbone interact. energy: -2.045 local terms energy: -485.330190 where: bonds (distance) C4'-P energy: -80.219 bonds (distance) P-C4' energy: -91.433 flat angles C4'-P-C4' energy: -98.091 flat angles P-C4'-P energy: -74.680 tors. eta vs tors. theta energy: -140.907 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1551.672523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.672523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.997748 (E_RNA) where: Base-Base interactions energy: -1071.425 where: short stacking energy: -448.744 Base-Backbone interact. energy: -0.880 local terms energy: -485.692511 where: bonds (distance) C4'-P energy: -90.436 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -100.092 flat angles P-C4'-P energy: -72.404 tors. eta vs tors. theta energy: -138.570 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1527.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.267974 (E_RNA) where: Base-Base interactions energy: -1077.261 where: short stacking energy: -448.181 Base-Backbone interact. energy: -2.439 local terms energy: -453.568095 where: bonds (distance) C4'-P energy: -85.055 bonds (distance) P-C4' energy: -90.090 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -120.999 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1447.447325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.447325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.749327 (E_RNA) where: Base-Base interactions energy: -999.005 where: short stacking energy: -432.501 Base-Backbone interact. energy: -1.944 local terms energy: -452.799773 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -84.051 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -133.534 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1334.365607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.365607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.624227 (E_RNA) where: Base-Base interactions energy: -920.270 where: short stacking energy: -395.210 Base-Backbone interact. energy: -1.414 local terms energy: -413.940393 where: bonds (distance) C4'-P energy: -88.195 bonds (distance) P-C4' energy: -85.014 flat angles C4'-P-C4' energy: -77.811 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -106.589 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1178.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.006659 (E_RNA) where: Base-Base interactions energy: -794.906 where: short stacking energy: -348.706 Base-Backbone interact. energy: -2.046 local terms energy: -390.054262 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -95.192 flat angles P-C4'-P energy: -51.613 tors. eta vs tors. theta energy: -85.473 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1086.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.139966 (E_RNA) where: Base-Base interactions energy: -755.339 where: short stacking energy: -285.831 Base-Backbone interact. energy: -0.873 local terms energy: -355.927742 where: bonds (distance) C4'-P energy: -76.007 bonds (distance) P-C4' energy: -81.504 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 25.978 (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: 206 Temperature: 1.250000 Total energy: -976.000424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.000424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.228217 (E_RNA) where: Base-Base interactions energy: -636.855 where: short stacking energy: -261.377 Base-Backbone interact. energy: 2.055 local terms energy: -346.427810 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -78.205 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 5.228 (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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -840.138705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.138705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.760166 (E_RNA) where: Base-Base interactions energy: -577.185 where: short stacking energy: -248.707 Base-Backbone interact. energy: 3.208 local terms energy: -278.783289 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -70.390 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -784.272288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.272288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.999800 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -213.962 Base-Backbone interact. energy: -2.629 local terms energy: -286.629224 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -74.629 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1614.031679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.031679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.737434 (E_RNA) where: Base-Base interactions energy: -1121.313 where: short stacking energy: -456.644 Base-Backbone interact. energy: -1.323 local terms energy: -493.101618 where: bonds (distance) C4'-P energy: -89.881 bonds (distance) P-C4' energy: -84.358 flat angles C4'-P-C4' energy: -109.505 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -140.371 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: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1564.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.187658 (E_RNA) where: Base-Base interactions energy: -1083.311 where: short stacking energy: -471.647 Base-Backbone interact. energy: -2.030 local terms energy: -487.846165 where: bonds (distance) C4'-P energy: -85.295 bonds (distance) P-C4' energy: -91.524 flat angles C4'-P-C4' energy: -98.656 flat angles P-C4'-P energy: -70.917 tors. eta vs tors. theta energy: -141.454 Dist. restrs. and SS energy: 8.842 (S_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: 207 Temperature: 1.000000 Total energy: -1493.255206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.255206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.171870 (E_RNA) where: Base-Base interactions energy: -1045.051 where: short stacking energy: -456.305 Base-Backbone interact. energy: -3.035 local terms energy: -453.085415 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -95.631 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -133.183 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1501.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.987768 (E_RNA) where: Base-Base interactions energy: -1047.443 where: short stacking energy: -438.958 Base-Backbone interact. energy: -3.997 local terms energy: -452.547544 where: bonds (distance) C4'-P energy: -87.701 bonds (distance) P-C4' energy: -83.571 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -127.385 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1334.021194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.021194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.822900 (E_RNA) where: Base-Base interactions energy: -899.120 where: short stacking energy: -360.659 Base-Backbone interact. energy: -1.834 local terms energy: -439.868609 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -90.831 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -106.130 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1126.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.554755 (E_RNA) where: Base-Base interactions energy: -744.300 where: short stacking energy: -325.885 Base-Backbone interact. energy: -1.092 local terms energy: -396.162614 where: bonds (distance) C4'-P energy: -85.501 bonds (distance) P-C4' energy: -89.728 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -84.938 Dist. restrs. and SS energy: 14.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1104.793379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.793379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.309820 (E_RNA) where: Base-Base interactions energy: -764.831 where: short stacking energy: -304.298 Base-Backbone interact. energy: -1.262 local terms energy: -361.216743 where: bonds (distance) C4'-P energy: -81.097 bonds (distance) P-C4' energy: -81.269 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: 22.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -991.423922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.423922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.234178 (E_RNA) where: Base-Base interactions energy: -669.427 where: short stacking energy: -264.094 Base-Backbone interact. energy: 0.717 local terms energy: -327.524324 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -81.743 flat angles C4'-P-C4' energy: -73.523 flat angles P-C4'-P energy: -55.691 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -827.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.541667 (E_RNA) where: Base-Base interactions energy: -549.307 where: short stacking energy: -250.214 Base-Backbone interact. energy: 2.277 local terms energy: -292.511312 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -73.754 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -758.562117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.562117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.408890 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -203.197 Base-Backbone interact. energy: -0.215 local terms energy: -276.305460 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 9.847 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1593.063591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.063591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.206931 (E_RNA) where: Base-Base interactions energy: -1102.248 where: short stacking energy: -476.916 Base-Backbone interact. energy: 0.814 local terms energy: -498.772645 where: bonds (distance) C4'-P energy: -92.803 bonds (distance) P-C4' energy: -91.843 flat angles C4'-P-C4' energy: -97.656 flat angles P-C4'-P energy: -75.687 tors. eta vs tors. theta energy: -140.782 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1582.799594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.799594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.608503 (E_RNA) where: Base-Base interactions energy: -1090.098 where: short stacking energy: -457.386 Base-Backbone interact. energy: 0.436 local terms energy: -495.946963 where: bonds (distance) C4'-P energy: -84.808 bonds (distance) P-C4' energy: -88.000 flat angles C4'-P-C4' energy: -102.934 flat angles P-C4'-P energy: -73.994 tors. eta vs tors. theta energy: -146.210 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1528.725831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.725831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.963690 (E_RNA) where: Base-Base interactions energy: -1051.018 where: short stacking energy: -445.924 Base-Backbone interact. energy: -2.927 local terms energy: -481.018407 where: bonds (distance) C4'-P energy: -86.207 bonds (distance) P-C4' energy: -87.118 flat angles C4'-P-C4' energy: -99.950 flat angles P-C4'-P energy: -73.701 tors. eta vs tors. theta energy: -134.042 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1490.063346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.063346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.237351 (E_RNA) where: Base-Base interactions energy: -1042.369 where: short stacking energy: -425.927 Base-Backbone interact. energy: 0.246 local terms energy: -454.113628 where: bonds (distance) C4'-P energy: -86.709 bonds (distance) P-C4' energy: -90.266 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -124.847 Dist. restrs. and SS energy: 6.174 (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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1316.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.812250 (E_RNA) where: Base-Base interactions energy: -935.965 where: short stacking energy: -374.821 Base-Backbone interact. energy: -1.415 local terms energy: -380.432299 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -86.290 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -103.208 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1131.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.261687 (E_RNA) where: Base-Base interactions energy: -774.617 where: short stacking energy: -314.544 Base-Backbone interact. energy: 0.787 local terms energy: -371.431051 where: bonds (distance) C4'-P energy: -78.799 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 13.806 (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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1144.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.417099 (E_RNA) where: Base-Base interactions energy: -780.026 where: short stacking energy: -308.052 Base-Backbone interact. energy: -3.492 local terms energy: -378.898976 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -84.511 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: 18.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -970.262644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.064102 (E_RNA) where: Base-Base interactions energy: -650.960 where: short stacking energy: -272.881 Base-Backbone interact. energy: -0.833 local terms energy: -321.271814 where: bonds (distance) C4'-P energy: -77.398 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -58.421 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -810.718166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.718166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.565978 (E_RNA) where: Base-Base interactions energy: -525.068 where: short stacking energy: -219.917 Base-Backbone interact. energy: -2.158 local terms energy: -294.339412 where: bonds (distance) C4'-P energy: -71.326 bonds (distance) P-C4' energy: -73.357 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -743.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.419027 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -237.667 Base-Backbone interact. energy: -0.086 local terms energy: -308.510299 where: bonds (distance) C4'-P energy: -70.090 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -72.508 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 10.647 (S_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: 209 Temperature: 0.900000 Total energy: -1597.092839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.092839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.645001 (E_RNA) where: Base-Base interactions energy: -1099.700 where: short stacking energy: -474.839 Base-Backbone interact. energy: -0.982 local terms energy: -504.963232 where: bonds (distance) C4'-P energy: -93.368 bonds (distance) P-C4' energy: -94.020 flat angles C4'-P-C4' energy: -98.819 flat angles P-C4'-P energy: -74.186 tors. eta vs tors. theta energy: -144.569 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1590.903394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.903394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.530095 (E_RNA) where: Base-Base interactions energy: -1090.421 where: short stacking energy: -459.211 Base-Backbone interact. energy: -1.911 local terms energy: -500.198556 where: bonds (distance) C4'-P energy: -92.146 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -101.115 flat angles P-C4'-P energy: -76.425 tors. eta vs tors. theta energy: -137.231 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1552.756926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.756926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.698435 (E_RNA) where: Base-Base interactions energy: -1089.187 where: short stacking energy: -463.940 Base-Backbone interact. energy: -2.330 local terms energy: -466.182253 where: bonds (distance) C4'-P energy: -73.953 bonds (distance) P-C4' energy: -98.640 flat angles C4'-P-C4' energy: -93.506 flat angles P-C4'-P energy: -64.594 tors. eta vs tors. theta energy: -135.489 Dist. restrs. and SS energy: 4.942 (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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1486.709577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.709577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.584407 (E_RNA) where: Base-Base interactions energy: -1057.208 where: short stacking energy: -432.111 Base-Backbone interact. energy: -2.153 local terms energy: -435.223632 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -77.013 flat angles C4'-P-C4' energy: -101.928 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -126.028 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1351.503653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.503653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.738708 (E_RNA) where: Base-Base interactions energy: -933.774 where: short stacking energy: -372.444 Base-Backbone interact. energy: -2.976 local terms energy: -417.988458 where: bonds (distance) C4'-P energy: -84.898 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -96.100 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -106.916 Dist. restrs. and SS energy: 3.235 (S_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: 209 Temperature: 1.150000 Total energy: -1204.257313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.257313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.974902 (E_RNA) where: Base-Base interactions energy: -832.234 where: short stacking energy: -348.342 Base-Backbone interact. energy: 2.679 local terms energy: -389.420246 where: bonds (distance) C4'-P energy: -88.092 bonds (distance) P-C4' energy: -76.653 flat angles C4'-P-C4' energy: -69.401 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -98.334 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. 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: -1123.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.785249 (E_RNA) where: Base-Base interactions energy: -754.326 where: short stacking energy: -311.177 Base-Backbone interact. energy: -2.168 local terms energy: -375.291313 where: bonds (distance) C4'-P energy: -90.222 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -929.233606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.233606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.529111 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -237.143 Base-Backbone interact. energy: -2.504 local terms energy: -324.876542 where: bonds (distance) C4'-P energy: -77.046 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -80.344 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 7.296 (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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -815.454544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.454544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.547938 (E_RNA) where: Base-Base interactions energy: -542.276 where: short stacking energy: -235.552 Base-Backbone interact. energy: 7.452 local terms energy: -296.724242 where: bonds (distance) C4'-P energy: -73.297 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 16.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -738.959775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.959775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.926395 (E_RNA) where: Base-Base interactions energy: -449.513 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.816 local terms energy: -296.597493 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 7.967 (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: 210 Temperature: 0.900000 Total energy: -1585.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.667436 (E_RNA) where: Base-Base interactions energy: -1103.803 where: short stacking energy: -471.208 Base-Backbone interact. energy: -2.416 local terms energy: -486.448550 where: bonds (distance) C4'-P energy: -87.504 bonds (distance) P-C4' energy: -85.562 flat angles C4'-P-C4' energy: -108.520 flat angles P-C4'-P energy: -61.798 tors. eta vs tors. theta energy: -143.064 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1566.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.307409 (E_RNA) where: Base-Base interactions energy: -1100.265 where: short stacking energy: -450.898 Base-Backbone interact. energy: 0.600 local terms energy: -467.642361 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -101.820 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -138.757 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1533.637291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.637291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.600871 (E_RNA) where: Base-Base interactions energy: -1065.025 where: short stacking energy: -446.857 Base-Backbone interact. energy: -0.831 local terms energy: -474.745727 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -95.053 flat angles C4'-P-C4' energy: -104.132 flat angles P-C4'-P energy: -67.591 tors. eta vs tors. theta energy: -139.243 Dist. restrs. and SS energy: 6.964 (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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1462.320199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.320199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.297773 (E_RNA) where: Base-Base interactions energy: -1010.220 where: short stacking energy: -416.703 Base-Backbone interact. energy: -4.255 local terms energy: -454.823403 where: bonds (distance) C4'-P energy: -80.183 bonds (distance) P-C4' energy: -88.034 flat angles C4'-P-C4' energy: -100.401 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -131.009 Dist. restrs. and SS energy: 6.978 (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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1326.754512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.754512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.770173 (E_RNA) where: Base-Base interactions energy: -938.965 where: short stacking energy: -372.664 Base-Backbone interact. energy: -1.084 local terms energy: -388.721296 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -76.614 flat angles C4'-P-C4' energy: -84.084 flat angles P-C4'-P energy: -55.868 tors. eta vs tors. theta energy: -100.707 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1159.297931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.297931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.960517 (E_RNA) where: Base-Base interactions energy: -814.083 where: short stacking energy: -333.850 Base-Backbone interact. energy: -2.479 local terms energy: -359.399188 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -82.470 flat angles C4'-P-C4' energy: -86.952 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -90.598 Dist. restrs. and SS energy: 16.663 (S_DIST_RNA) chem. 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: -1102.006531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.006531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.231354 (E_RNA) where: Base-Base interactions energy: -743.542 where: short stacking energy: -294.688 Base-Backbone interact. energy: 1.211 local terms energy: -368.900310 where: bonds (distance) C4'-P energy: -82.528 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -974.662812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.662812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.867007 (E_RNA) where: Base-Base interactions energy: -654.355 where: short stacking energy: -278.506 Base-Backbone interact. energy: -3.942 local terms energy: -324.570401 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -73.825 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -823.580243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.580243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.126426 (E_RNA) where: Base-Base interactions energy: -564.847 where: short stacking energy: -248.245 Base-Backbone interact. energy: -0.678 local terms energy: -273.601591 where: bonds (distance) C4'-P energy: -61.408 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 15.546 (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: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -817.813714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.813714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.170141 (E_RNA) where: Base-Base interactions energy: -541.056 where: short stacking energy: -238.187 Base-Backbone interact. energy: -1.766 local terms energy: -287.347867 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -67.880 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 12.356 (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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1588.677792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.677792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.791529 (E_RNA) where: Base-Base interactions energy: -1090.663 where: short stacking energy: -485.749 Base-Backbone interact. energy: -3.420 local terms energy: -502.708585 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -89.248 flat angles C4'-P-C4' energy: -109.086 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -149.159 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1599.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.678084 (E_RNA) where: Base-Base interactions energy: -1123.370 where: short stacking energy: -465.230 Base-Backbone interact. energy: 0.539 local terms energy: -478.847303 where: bonds (distance) C4'-P energy: -88.633 bonds (distance) P-C4' energy: -78.235 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -71.520 tors. eta vs tors. theta energy: -137.593 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1538.532255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.532255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.347838 (E_RNA) where: Base-Base interactions energy: -1065.527 where: short stacking energy: -448.769 Base-Backbone interact. energy: -2.475 local terms energy: -475.346004 where: bonds (distance) C4'-P energy: -86.186 bonds (distance) P-C4' energy: -87.185 flat angles C4'-P-C4' energy: -104.598 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -141.294 Dist. restrs. and SS energy: 4.816 (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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1479.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.552406 (E_RNA) where: Base-Base interactions energy: -1041.948 where: short stacking energy: -432.711 Base-Backbone interact. energy: -2.547 local terms energy: -444.057179 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -76.515 flat angles C4'-P-C4' energy: -97.360 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -130.155 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1291.926855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.926855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.693683 (E_RNA) where: Base-Base interactions energy: -902.123 where: short stacking energy: -364.394 Base-Backbone interact. energy: 2.798 local terms energy: -395.369371 where: bonds (distance) C4'-P energy: -78.760 bonds (distance) P-C4' energy: -71.295 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -99.316 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1210.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.980745 (E_RNA) where: Base-Base interactions energy: -847.969 where: short stacking energy: -346.088 Base-Backbone interact. energy: -2.016 local terms energy: -371.995002 where: bonds (distance) C4'-P energy: -83.694 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -81.254 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -89.118 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. 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: -1089.490952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.490952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.010045 (E_RNA) where: Base-Base interactions energy: -745.314 where: short stacking energy: -283.777 Base-Backbone interact. energy: -1.435 local terms energy: -351.261098 where: bonds (distance) C4'-P energy: -82.307 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -92.640 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -946.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.904131 (E_RNA) where: Base-Base interactions energy: -596.471 where: short stacking energy: -266.540 Base-Backbone interact. energy: -1.009 local terms energy: -357.423876 where: bonds (distance) C4'-P energy: -79.074 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -828.159887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.159887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.852568 (E_RNA) where: Base-Base interactions energy: -528.920 where: short stacking energy: -231.079 Base-Backbone interact. energy: -1.277 local terms energy: -308.655653 where: bonds (distance) C4'-P energy: -72.353 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -797.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.707929 (E_RNA) where: Base-Base interactions energy: -496.329 where: short stacking energy: -209.427 Base-Backbone interact. energy: -1.713 local terms energy: -304.665498 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -87.463 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1593.309518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.309518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.688028 (E_RNA) where: Base-Base interactions energy: -1089.647 where: short stacking energy: -467.447 Base-Backbone interact. energy: -2.092 local terms energy: -508.949811 where: bonds (distance) C4'-P energy: -96.838 bonds (distance) P-C4' energy: -94.990 flat angles C4'-P-C4' energy: -104.180 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -146.130 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1585.490375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.490375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.358385 (E_RNA) where: Base-Base interactions energy: -1081.858 where: short stacking energy: -465.503 Base-Backbone interact. energy: -4.558 local terms energy: -501.942157 where: bonds (distance) C4'-P energy: -89.437 bonds (distance) P-C4' energy: -93.035 flat angles C4'-P-C4' energy: -103.705 flat angles P-C4'-P energy: -74.666 tors. eta vs tors. theta energy: -141.099 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1532.482188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.482188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.195509 (E_RNA) where: Base-Base interactions energy: -1055.965 where: short stacking energy: -435.591 Base-Backbone interact. energy: 0.715 local terms energy: -482.944934 where: bonds (distance) C4'-P energy: -77.406 bonds (distance) P-C4' energy: -100.756 flat angles C4'-P-C4' energy: -105.577 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -133.692 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1485.891380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.891380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.226079 (E_RNA) where: Base-Base interactions energy: -1028.319 where: short stacking energy: -433.302 Base-Backbone interact. energy: -1.536 local terms energy: -462.370405 where: bonds (distance) C4'-P energy: -82.109 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -96.147 flat angles P-C4'-P energy: -66.224 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1310.394088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.394088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.794706 (E_RNA) where: Base-Base interactions energy: -911.686 where: short stacking energy: -353.890 Base-Backbone interact. energy: -2.768 local terms energy: -398.341196 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -81.952 flat angles C4'-P-C4' energy: -99.801 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -90.686 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1248.186158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.186158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.665949 (E_RNA) where: Base-Base interactions energy: -877.892 where: short stacking energy: -364.540 Base-Backbone interact. energy: -3.938 local terms energy: -382.836191 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -76.516 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -101.695 Dist. restrs. and SS energy: 16.480 (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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1103.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.329602 (E_RNA) where: Base-Base interactions energy: -764.887 where: short stacking energy: -314.783 Base-Backbone interact. energy: -3.394 local terms energy: -344.048015 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -84.602 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -989.390963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.390963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.449134 (E_RNA) where: Base-Base interactions energy: -636.976 where: short stacking energy: -276.796 Base-Backbone interact. energy: 0.243 local terms energy: -362.715753 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -93.506 flat angles C4'-P-C4' energy: -76.313 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -823.039059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.039059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.438690 (E_RNA) where: Base-Base interactions energy: -513.502 where: short stacking energy: -237.746 Base-Backbone interact. energy: -2.954 local terms energy: -311.982930 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -79.378 flat angles C4'-P-C4' energy: -73.098 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -774.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.631095 (E_RNA) where: Base-Base interactions energy: -504.174 where: short stacking energy: -225.379 Base-Backbone interact. energy: 2.779 local terms energy: -281.235938 where: bonds (distance) C4'-P energy: -85.765 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 8.349 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1590.076596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.037153 (E_RNA) where: Base-Base interactions energy: -1103.977 where: short stacking energy: -457.162 Base-Backbone interact. energy: -0.500 local terms energy: -491.559994 where: bonds (distance) C4'-P energy: -84.448 bonds (distance) P-C4' energy: -92.927 flat angles C4'-P-C4' energy: -104.628 flat angles P-C4'-P energy: -70.628 tors. eta vs tors. theta energy: -138.929 Dist. restrs. and SS energy: 5.961 (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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1607.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.370262 (E_RNA) where: Base-Base interactions energy: -1117.373 where: short stacking energy: -447.847 Base-Backbone interact. energy: -4.450 local terms energy: -491.546735 where: bonds (distance) C4'-P energy: -83.901 bonds (distance) P-C4' energy: -85.635 flat angles C4'-P-C4' energy: -106.560 flat angles P-C4'-P energy: -69.486 tors. eta vs tors. theta energy: -145.964 Dist. restrs. and SS energy: 6.143 (S_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: 213 Temperature: 1.000000 Total energy: -1542.796117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.796117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.029226 (E_RNA) where: Base-Base interactions energy: -1058.769 where: short stacking energy: -437.999 Base-Backbone interact. energy: -2.927 local terms energy: -483.333014 where: bonds (distance) C4'-P energy: -87.225 bonds (distance) P-C4' energy: -87.152 flat angles C4'-P-C4' energy: -104.736 flat angles P-C4'-P energy: -71.811 tors. eta vs tors. theta energy: -132.410 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1462.018003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.626935 (E_RNA) where: Base-Base interactions energy: -1017.804 where: short stacking energy: -420.963 Base-Backbone interact. energy: -2.839 local terms energy: -451.983635 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -76.835 flat angles C4'-P-C4' energy: -103.663 flat angles P-C4'-P energy: -66.183 tors. eta vs tors. theta energy: -124.910 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1316.948190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.948190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.549162 (E_RNA) where: Base-Base interactions energy: -911.639 where: short stacking energy: -367.543 Base-Backbone interact. energy: -2.712 local terms energy: -404.198608 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -83.345 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -84.017 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1304.695267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.695267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.970105 (E_RNA) where: Base-Base interactions energy: -890.828 where: short stacking energy: -350.476 Base-Backbone interact. energy: -0.788 local terms energy: -424.353680 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -86.582 flat angles C4'-P-C4' energy: -95.745 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -109.148 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1049.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.625783 (E_RNA) where: Base-Base interactions energy: -676.615 where: short stacking energy: -300.602 Base-Backbone interact. energy: 0.929 local terms energy: -381.940261 where: bonds (distance) C4'-P energy: -69.598 bonds (distance) P-C4' energy: -86.064 flat angles C4'-P-C4' energy: -88.749 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -80.671 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -994.469727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.469727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.942386 (E_RNA) where: Base-Base interactions energy: -638.626 where: short stacking energy: -253.247 Base-Backbone interact. energy: -0.244 local terms energy: -360.071700 where: bonds (distance) C4'-P energy: -74.360 bonds (distance) P-C4' energy: -84.355 flat angles C4'-P-C4' energy: -88.446 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -53.437 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -786.401747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.401747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.576173 (E_RNA) where: Base-Base interactions energy: -496.976 where: short stacking energy: -218.295 Base-Backbone interact. energy: -1.024 local terms energy: -295.576331 where: bonds (distance) C4'-P energy: -79.598 bonds (distance) P-C4' energy: -71.594 flat angles C4'-P-C4' energy: -75.637 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -718.669369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.669369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.975488 (E_RNA) where: Base-Base interactions energy: -469.708 where: short stacking energy: -185.365 Base-Backbone interact. energy: -4.167 local terms energy: -259.100686 where: bonds (distance) C4'-P energy: -90.139 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1629.917763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.917763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.261290 (E_RNA) where: Base-Base interactions energy: -1105.349 where: short stacking energy: -463.393 Base-Backbone interact. energy: -3.121 local terms energy: -528.791326 where: bonds (distance) C4'-P energy: -96.994 bonds (distance) P-C4' energy: -94.835 flat angles C4'-P-C4' energy: -108.062 flat angles P-C4'-P energy: -79.735 tors. eta vs tors. theta energy: -149.165 Dist. restrs. and SS energy: 7.344 (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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1543.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.557953 (E_RNA) where: Base-Base interactions energy: -1071.549 where: short stacking energy: -469.138 Base-Backbone interact. energy: -1.972 local terms energy: -475.037673 where: bonds (distance) C4'-P energy: -83.083 bonds (distance) P-C4' energy: -89.430 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -67.095 tors. eta vs tors. theta energy: -140.559 Dist. restrs. and SS energy: 5.442 (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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1537.347488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.772506 (E_RNA) where: Base-Base interactions energy: -1070.776 where: short stacking energy: -430.293 Base-Backbone interact. energy: -3.154 local terms energy: -465.842128 where: bonds (distance) C4'-P energy: -88.647 bonds (distance) P-C4' energy: -90.149 flat angles C4'-P-C4' energy: -94.309 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -127.636 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1489.567951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.567951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.827121 (E_RNA) where: Base-Base interactions energy: -1039.616 where: short stacking energy: -425.726 Base-Backbone interact. energy: -0.098 local terms energy: -457.112609 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -77.952 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -60.378 tors. eta vs tors. theta energy: -137.586 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1309.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.862146 (E_RNA) where: Base-Base interactions energy: -894.659 where: short stacking energy: -372.994 Base-Backbone interact. energy: -1.160 local terms energy: -425.043910 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -113.701 Dist. restrs. and SS energy: 11.854 (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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1285.601654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.601654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.646948 (E_RNA) where: Base-Base interactions energy: -879.712 where: short stacking energy: -351.485 Base-Backbone interact. energy: 0.082 local terms energy: -408.017301 where: bonds (distance) C4'-P energy: -94.879 bonds (distance) P-C4' energy: -79.602 flat angles C4'-P-C4' energy: -87.853 flat angles P-C4'-P energy: -54.529 tors. eta vs tors. theta energy: -91.154 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1066.674675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.312171 (E_RNA) where: Base-Base interactions energy: -734.536 where: short stacking energy: -297.212 Base-Backbone interact. energy: -0.537 local terms energy: -341.239080 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -73.492 flat angles C4'-P-C4' energy: -80.918 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -945.956437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.956437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.339486 (E_RNA) where: Base-Base interactions energy: -627.127 where: short stacking energy: -263.615 Base-Backbone interact. energy: -1.548 local terms energy: -321.664712 where: bonds (distance) C4'-P energy: -65.753 bonds (distance) P-C4' energy: -70.303 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -737.980643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.980643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.683891 (E_RNA) where: Base-Base interactions energy: -455.288 where: short stacking energy: -192.576 Base-Backbone interact. energy: -4.155 local terms energy: -297.241027 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -95.138 flat angles C4'-P-C4' energy: -71.689 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 18.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -746.274171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.762476 (E_RNA) where: Base-Base interactions energy: -464.216 where: short stacking energy: -190.585 Base-Backbone interact. energy: 8.810 local terms energy: -295.356318 where: bonds (distance) C4'-P energy: -72.912 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1652.214788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.214788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.741697 (E_RNA) where: Base-Base interactions energy: -1151.289 where: short stacking energy: -469.757 Base-Backbone interact. energy: -4.791 local terms energy: -500.661812 where: bonds (distance) C4'-P energy: -87.694 bonds (distance) P-C4' energy: -98.763 flat angles C4'-P-C4' energy: -101.152 flat angles P-C4'-P energy: -62.902 tors. eta vs tors. theta energy: -150.152 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1547.617265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.617265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.298616 (E_RNA) where: Base-Base interactions energy: -1073.557 where: short stacking energy: -468.556 Base-Backbone interact. energy: -1.278 local terms energy: -479.463491 where: bonds (distance) C4'-P energy: -77.988 bonds (distance) P-C4' energy: -87.733 flat angles C4'-P-C4' energy: -103.168 flat angles P-C4'-P energy: -69.392 tors. eta vs tors. theta energy: -141.183 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1530.802204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.802204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.257960 (E_RNA) where: Base-Base interactions energy: -1066.479 where: short stacking energy: -421.955 Base-Backbone interact. energy: 0.555 local terms energy: -466.334036 where: bonds (distance) C4'-P energy: -91.539 bonds (distance) P-C4' energy: -91.060 flat angles C4'-P-C4' energy: -94.428 flat angles P-C4'-P energy: -71.929 tors. eta vs tors. theta energy: -117.378 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1510.169526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.169526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.977534 (E_RNA) where: Base-Base interactions energy: -1067.698 where: short stacking energy: -442.489 Base-Backbone interact. energy: -1.434 local terms energy: -447.844989 where: bonds (distance) C4'-P energy: -71.753 bonds (distance) P-C4' energy: -73.580 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -63.648 tors. eta vs tors. theta energy: -139.597 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1340.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.768877 (E_RNA) where: Base-Base interactions energy: -922.436 where: short stacking energy: -411.950 Base-Backbone interact. energy: -1.985 local terms energy: -434.347375 where: bonds (distance) C4'-P energy: -94.169 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -89.923 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -121.633 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1279.559534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.559534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.065402 (E_RNA) where: Base-Base interactions energy: -905.934 where: short stacking energy: -357.788 Base-Backbone interact. energy: 2.971 local terms energy: -383.102498 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -71.461 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1058.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.357333 (E_RNA) where: Base-Base interactions energy: -697.148 where: short stacking energy: -292.351 Base-Backbone interact. energy: -2.263 local terms energy: -372.946323 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -87.799 flat angles C4'-P-C4' energy: -90.215 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 13.798 (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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -952.020329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.020329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.867951 (E_RNA) where: Base-Base interactions energy: -625.433 where: short stacking energy: -284.857 Base-Backbone interact. energy: -0.962 local terms energy: -328.472578 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -63.039 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -753.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.823202 (E_RNA) where: Base-Base interactions energy: -505.046 where: short stacking energy: -238.526 Base-Backbone interact. energy: 0.690 local terms energy: -268.467122 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 19.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -782.411569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.411569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.324159 (E_RNA) where: Base-Base interactions energy: -482.060 where: short stacking energy: -190.559 Base-Backbone interact. energy: -1.056 local terms energy: -301.208337 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -37.938 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1632.954362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.954362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.863600 (E_RNA) where: Base-Base interactions energy: -1134.954 where: short stacking energy: -466.861 Base-Backbone interact. energy: -2.254 local terms energy: -503.655839 where: bonds (distance) C4'-P energy: -84.981 bonds (distance) P-C4' energy: -101.281 flat angles C4'-P-C4' energy: -101.168 flat angles P-C4'-P energy: -74.927 tors. eta vs tors. theta energy: -141.300 Dist. restrs. and SS energy: 7.909 (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: 216 Temperature: 0.950000 Total energy: -1533.104700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.104700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.225350 (E_RNA) where: Base-Base interactions energy: -1074.638 where: short stacking energy: -460.527 Base-Backbone interact. energy: -1.729 local terms energy: -461.857950 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -84.652 flat angles C4'-P-C4' energy: -104.557 flat angles P-C4'-P energy: -58.442 tors. eta vs tors. theta energy: -131.090 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1504.549815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.549815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.680753 (E_RNA) where: Base-Base interactions energy: -1056.227 where: short stacking energy: -412.359 Base-Backbone interact. energy: -2.690 local terms energy: -447.764109 where: bonds (distance) C4'-P energy: -75.059 bonds (distance) P-C4' energy: -85.138 flat angles C4'-P-C4' energy: -94.037 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -121.483 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1467.020102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.020102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.682287 (E_RNA) where: Base-Base interactions energy: -1017.248 where: short stacking energy: -427.961 Base-Backbone interact. energy: 2.081 local terms energy: -460.515126 where: bonds (distance) C4'-P energy: -79.577 bonds (distance) P-C4' energy: -79.672 flat angles C4'-P-C4' energy: -105.531 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -130.092 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1342.107664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.107664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.277941 (E_RNA) where: Base-Base interactions energy: -920.225 where: short stacking energy: -381.894 Base-Backbone interact. energy: 0.131 local terms energy: -433.183614 where: bonds (distance) C4'-P energy: -76.493 bonds (distance) P-C4' energy: -86.037 flat angles C4'-P-C4' energy: -97.931 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -116.583 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1283.545318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.545318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.537567 (E_RNA) where: Base-Base interactions energy: -885.390 where: short stacking energy: -353.768 Base-Backbone interact. energy: 3.548 local terms energy: -402.696261 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -85.443 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -101.031 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1105.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.701529 (E_RNA) where: Base-Base interactions energy: -748.424 where: short stacking energy: -307.515 Base-Backbone interact. energy: -2.272 local terms energy: -362.004947 where: bonds (distance) C4'-P energy: -87.009 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -975.465628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.465628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.664600 (E_RNA) where: Base-Base interactions energy: -647.145 where: short stacking energy: -264.855 Base-Backbone interact. energy: -3.691 local terms energy: -329.828164 where: bonds (distance) C4'-P energy: -69.862 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 5.199 (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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -800.727077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.727077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.251542 (E_RNA) where: Base-Base interactions energy: -498.669 where: short stacking energy: -229.099 Base-Backbone interact. energy: -1.270 local terms energy: -306.312491 where: bonds (distance) C4'-P energy: -71.987 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -751.795099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.795099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.796215 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -197.400 Base-Backbone interact. energy: 2.944 local terms energy: -294.283084 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -75.798 flat angles C4'-P-C4' energy: -80.263 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 21.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1618.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.406332 (E_RNA) where: Base-Base interactions energy: -1136.191 where: short stacking energy: -443.194 Base-Backbone interact. energy: -2.106 local terms energy: -488.109724 where: bonds (distance) C4'-P energy: -95.586 bonds (distance) P-C4' energy: -88.556 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -133.115 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1553.390927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.390927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.188633 (E_RNA) where: Base-Base interactions energy: -1065.535 where: short stacking energy: -464.930 Base-Backbone interact. energy: -0.063 local terms energy: -496.591073 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -94.129 flat angles C4'-P-C4' energy: -107.448 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -145.261 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1540.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.305022 (E_RNA) where: Base-Base interactions energy: -1071.618 where: short stacking energy: -449.575 Base-Backbone interact. energy: -0.871 local terms energy: -469.816372 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -92.389 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -63.629 tors. eta vs tors. theta energy: -139.605 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1514.262594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.262594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.021802 (E_RNA) where: Base-Base interactions energy: -1045.827 where: short stacking energy: -429.850 Base-Backbone interact. energy: -1.906 local terms energy: -475.288253 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -86.519 flat angles C4'-P-C4' energy: -92.474 flat angles P-C4'-P energy: -66.746 tors. eta vs tors. theta energy: -142.174 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1338.929225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.929225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.970742 (E_RNA) where: Base-Base interactions energy: -930.818 where: short stacking energy: -395.065 Base-Backbone interact. energy: -1.216 local terms energy: -425.936505 where: bonds (distance) C4'-P energy: -75.086 bonds (distance) P-C4' energy: -85.518 flat angles C4'-P-C4' energy: -81.403 flat angles P-C4'-P energy: -62.145 tors. eta vs tors. theta energy: -121.784 Dist. restrs. and SS energy: 19.042 (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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1249.164613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.164613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.078245 (E_RNA) where: Base-Base interactions energy: -841.964 where: short stacking energy: -351.024 Base-Backbone interact. energy: -0.272 local terms energy: -411.842375 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -87.433 flat angles C4'-P-C4' energy: -88.974 flat angles P-C4'-P energy: -54.797 tors. eta vs tors. theta energy: -102.888 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1083.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.193143 (E_RNA) where: Base-Base interactions energy: -732.160 where: short stacking energy: -292.705 Base-Backbone interact. energy: -1.290 local terms energy: -358.743313 where: bonds (distance) C4'-P energy: -65.802 bonds (distance) P-C4' energy: -81.683 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -980.155605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.155605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.175540 (E_RNA) where: Base-Base interactions energy: -628.705 where: short stacking energy: -275.626 Base-Backbone interact. energy: -2.915 local terms energy: -355.555293 where: bonds (distance) C4'-P energy: -80.237 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -83.291 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 7.020 (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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -755.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.002178 (E_RNA) where: Base-Base interactions energy: -466.950 where: short stacking energy: -224.236 Base-Backbone interact. energy: -2.158 local terms energy: -291.894250 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -79.482 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -715.520581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.520581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.834293 (E_RNA) where: Base-Base interactions energy: -479.145 where: short stacking energy: -203.524 Base-Backbone interact. energy: 1.478 local terms energy: -255.166613 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 17.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1627.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.187950 (E_RNA) where: Base-Base interactions energy: -1133.765 where: short stacking energy: -440.776 Base-Backbone interact. energy: -0.681 local terms energy: -500.742532 where: bonds (distance) C4'-P energy: -86.950 bonds (distance) P-C4' energy: -95.501 flat angles C4'-P-C4' energy: -106.135 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -136.309 Dist. restrs. and SS energy: 8.046 (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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1554.753497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.753497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.471564 (E_RNA) where: Base-Base interactions energy: -1072.942 where: short stacking energy: -453.920 Base-Backbone interact. energy: -3.067 local terms energy: -485.462246 where: bonds (distance) C4'-P energy: -88.710 bonds (distance) P-C4' energy: -99.339 flat angles C4'-P-C4' energy: -102.541 flat angles P-C4'-P energy: -60.238 tors. eta vs tors. theta energy: -134.635 Dist. restrs. and SS energy: 6.718 (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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1521.670090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.670090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.641189 (E_RNA) where: Base-Base interactions energy: -1032.361 where: short stacking energy: -427.541 Base-Backbone interact. energy: -1.077 local terms energy: -490.203148 where: bonds (distance) C4'-P energy: -90.417 bonds (distance) P-C4' energy: -94.580 flat angles C4'-P-C4' energy: -97.711 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -137.658 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1480.673458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.673458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.117614 (E_RNA) where: Base-Base interactions energy: -1026.889 where: short stacking energy: -448.148 Base-Backbone interact. energy: -2.345 local terms energy: -457.883523 where: bonds (distance) C4'-P energy: -76.275 bonds (distance) P-C4' energy: -88.905 flat angles C4'-P-C4' energy: -98.882 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -133.486 Dist. restrs. and SS energy: 6.444 (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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1329.106442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.106442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.651901 (E_RNA) where: Base-Base interactions energy: -908.691 where: short stacking energy: -385.790 Base-Backbone interact. energy: -0.848 local terms energy: -421.112835 where: bonds (distance) C4'-P energy: -78.182 bonds (distance) P-C4' energy: -82.814 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1296.041465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.041465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.051043 (E_RNA) where: Base-Base interactions energy: -917.931 where: short stacking energy: -366.418 Base-Backbone interact. energy: -0.339 local terms energy: -397.780251 where: bonds (distance) C4'-P energy: -70.215 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -94.737 flat angles P-C4'-P energy: -57.744 tors. eta vs tors. theta energy: -104.551 Dist. restrs. and SS energy: 20.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1153.877951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.170446 (E_RNA) where: Base-Base interactions energy: -797.953 where: short stacking energy: -333.666 Base-Backbone interact. energy: 0.299 local terms energy: -363.516401 where: bonds (distance) C4'-P energy: -78.072 bonds (distance) P-C4' energy: -70.076 flat angles C4'-P-C4' energy: -81.992 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -88.995 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -989.583480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.583480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.194290 (E_RNA) where: Base-Base interactions energy: -663.113 where: short stacking energy: -293.821 Base-Backbone interact. energy: -3.399 local terms energy: -327.681880 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -71.958 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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -782.126302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.126302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.745333 (E_RNA) where: Base-Base interactions energy: -467.839 where: short stacking energy: -214.682 Base-Backbone interact. energy: -2.082 local terms energy: -318.824686 where: bonds (distance) C4'-P energy: -83.052 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -747.814292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.814292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.712004 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -202.410 Base-Backbone interact. energy: 1.746 local terms energy: -328.049600 where: bonds (distance) C4'-P energy: -89.096 bonds (distance) P-C4' energy: -84.046 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 29.898 (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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1639.483982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.483982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.689237 (E_RNA) where: Base-Base interactions energy: -1153.440 where: short stacking energy: -457.333 Base-Backbone interact. energy: -1.063 local terms energy: -486.186067 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -98.230 flat angles C4'-P-C4' energy: -110.588 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -131.608 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1566.395976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.395976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.057168 (E_RNA) where: Base-Base interactions energy: -1090.682 where: short stacking energy: -466.788 Base-Backbone interact. energy: -0.105 local terms energy: -477.270820 where: bonds (distance) C4'-P energy: -90.310 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -102.851 flat angles P-C4'-P energy: -67.796 tors. eta vs tors. theta energy: -141.209 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1531.716691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.716691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.943253 (E_RNA) where: Base-Base interactions energy: -1054.354 where: short stacking energy: -458.660 Base-Backbone interact. energy: 2.981 local terms energy: -488.570867 where: bonds (distance) C4'-P energy: -91.888 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -94.447 flat angles P-C4'-P energy: -76.246 tors. eta vs tors. theta energy: -139.654 Dist. restrs. and SS energy: 8.227 (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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1464.777458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.777458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.711146 (E_RNA) where: Base-Base interactions energy: -1005.573 where: short stacking energy: -423.000 Base-Backbone interact. energy: -1.035 local terms energy: -465.103482 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -74.894 flat angles C4'-P-C4' energy: -93.647 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -137.069 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1328.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.508352 (E_RNA) where: Base-Base interactions energy: -896.106 where: short stacking energy: -373.335 Base-Backbone interact. energy: -0.520 local terms energy: -434.883095 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -79.342 flat angles C4'-P-C4' energy: -94.583 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -110.423 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1266.943453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.943453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.586571 (E_RNA) where: Base-Base interactions energy: -874.614 where: short stacking energy: -368.085 Base-Backbone interact. energy: -1.280 local terms energy: -402.693060 where: bonds (distance) C4'-P energy: -83.531 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -94.335 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -109.917 Dist. restrs. and SS energy: 11.643 (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: 219 Temperature: 1.200000 Total energy: -1060.586328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.586328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.160373 (E_RNA) where: Base-Base interactions energy: -727.709 where: short stacking energy: -276.075 Base-Backbone interact. energy: -1.843 local terms energy: -339.607697 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -89.482 flat angles C4'-P-C4' energy: -77.411 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 8.574 (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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -986.822304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.822304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.069222 (E_RNA) where: Base-Base interactions energy: -638.131 where: short stacking energy: -292.981 Base-Backbone interact. energy: -1.229 local terms energy: -354.709526 where: bonds (distance) C4'-P energy: -93.018 bonds (distance) P-C4' energy: -71.298 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -779.452978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.452978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.028471 (E_RNA) where: Base-Base interactions energy: -498.361 where: short stacking energy: -204.717 Base-Backbone interact. energy: 3.416 local terms energy: -295.083537 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -68.492 flat angles P-C4'-P energy: -52.917 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -730.949987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.949987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.898726 (E_RNA) where: Base-Base interactions energy: -443.705 where: short stacking energy: -198.794 Base-Backbone interact. energy: -3.082 local terms energy: -291.111381 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -84.977 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1619.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.293813 (E_RNA) where: Base-Base interactions energy: -1119.375 where: short stacking energy: -449.637 Base-Backbone interact. energy: -0.615 local terms energy: -500.303681 where: bonds (distance) C4'-P energy: -83.098 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -111.668 flat angles P-C4'-P energy: -80.276 tors. eta vs tors. theta energy: -136.630 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1577.893345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.893345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.952282 (E_RNA) where: Base-Base interactions energy: -1066.920 where: short stacking energy: -455.041 Base-Backbone interact. energy: 2.419 local terms energy: -514.451579 where: bonds (distance) C4'-P energy: -88.903 bonds (distance) P-C4' energy: -105.251 flat angles C4'-P-C4' energy: -108.822 flat angles P-C4'-P energy: -67.864 tors. eta vs tors. theta energy: -143.611 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1525.882098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.602079 (E_RNA) where: Base-Base interactions energy: -1074.268 where: short stacking energy: -449.153 Base-Backbone interact. energy: -2.636 local terms energy: -456.698103 where: bonds (distance) C4'-P energy: -83.260 bonds (distance) P-C4' energy: -86.181 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -132.253 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1486.896284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.896284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.541152 (E_RNA) where: Base-Base interactions energy: -1037.376 where: short stacking energy: -433.749 Base-Backbone interact. energy: -1.063 local terms energy: -459.102389 where: bonds (distance) C4'-P energy: -76.970 bonds (distance) P-C4' energy: -89.738 flat angles C4'-P-C4' energy: -92.374 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -138.383 Dist. restrs. and SS energy: 10.645 (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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1380.881117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.881117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.998167 (E_RNA) where: Base-Base interactions energy: -953.788 where: short stacking energy: -408.729 Base-Backbone interact. energy: -0.339 local terms energy: -441.871458 where: bonds (distance) C4'-P energy: -86.960 bonds (distance) P-C4' energy: -83.614 flat angles C4'-P-C4' energy: -101.893 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -114.885 Dist. restrs. and SS energy: 15.117 (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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1268.513194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.513194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.374425 (E_RNA) where: Base-Base interactions energy: -880.763 where: short stacking energy: -360.476 Base-Backbone interact. energy: -3.005 local terms energy: -386.606979 where: bonds (distance) C4'-P energy: -74.005 bonds (distance) P-C4' energy: -80.986 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -105.214 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1131.150167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.150167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.709342 (E_RNA) where: Base-Base interactions energy: -755.903 where: short stacking energy: -328.271 Base-Backbone interact. energy: 0.849 local terms energy: -385.655274 where: bonds (distance) C4'-P energy: -79.881 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 9.559 (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: 220 Temperature: 1.250000 Total energy: -995.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.936851 (E_RNA) where: Base-Base interactions energy: -639.021 where: short stacking energy: -284.953 Base-Backbone interact. energy: -2.501 local terms energy: -359.414798 where: bonds (distance) C4'-P energy: -77.266 bonds (distance) P-C4' energy: -77.203 flat angles C4'-P-C4' energy: -83.471 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -787.697561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.118424 (E_RNA) where: Base-Base interactions energy: -523.403 where: short stacking energy: -228.842 Base-Backbone interact. energy: 2.571 local terms energy: -283.287234 where: bonds (distance) C4'-P energy: -81.979 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -764.580373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.580373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.218627 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -222.679 Base-Backbone interact. energy: -0.807 local terms energy: -295.407631 where: bonds (distance) C4'-P energy: -79.748 bonds (distance) P-C4' energy: -73.655 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 20.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1634.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.721882 (E_RNA) where: Base-Base interactions energy: -1135.392 where: short stacking energy: -455.737 Base-Backbone interact. energy: -3.971 local terms energy: -500.358492 where: bonds (distance) C4'-P energy: -81.746 bonds (distance) P-C4' energy: -96.451 flat angles C4'-P-C4' energy: -103.135 flat angles P-C4'-P energy: -74.779 tors. eta vs tors. theta energy: -144.248 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1564.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.131889 (E_RNA) where: Base-Base interactions energy: -1077.010 where: short stacking energy: -455.910 Base-Backbone interact. energy: -0.163 local terms energy: -487.958338 where: bonds (distance) C4'-P energy: -89.828 bonds (distance) P-C4' energy: -78.051 flat angles C4'-P-C4' energy: -103.374 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -146.178 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1526.432826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.432826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.626465 (E_RNA) where: Base-Base interactions energy: -1044.554 where: short stacking energy: -453.367 Base-Backbone interact. energy: -1.235 local terms energy: -490.838221 where: bonds (distance) C4'-P energy: -92.887 bonds (distance) P-C4' energy: -91.376 flat angles C4'-P-C4' energy: -103.248 flat angles P-C4'-P energy: -64.068 tors. eta vs tors. theta energy: -139.258 Dist. restrs. and SS energy: 10.194 (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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1464.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.594129 (E_RNA) where: Base-Base interactions energy: -1003.324 where: short stacking energy: -433.407 Base-Backbone interact. energy: -1.779 local terms energy: -467.491588 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -91.395 flat angles P-C4'-P energy: -63.449 tors. eta vs tors. theta energy: -143.512 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1326.087372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.087372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.091492 (E_RNA) where: Base-Base interactions energy: -913.985 where: short stacking energy: -376.273 Base-Backbone interact. energy: 2.536 local terms energy: -426.642826 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -85.449 flat angles P-C4'-P energy: -70.009 tors. eta vs tors. theta energy: -126.294 Dist. restrs. and SS energy: 12.004 (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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1237.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.700042 (E_RNA) where: Base-Base interactions energy: -857.129 where: short stacking energy: -351.859 Base-Backbone interact. energy: 0.991 local terms energy: -384.561513 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -80.703 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -91.744 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1101.711301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.711301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.443376 (E_RNA) where: Base-Base interactions energy: -755.481 where: short stacking energy: -310.602 Base-Backbone interact. energy: -2.996 local terms energy: -352.965712 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -80.315 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: 9.732 (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: 221 Temperature: 1.250000 Total energy: -986.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.942775 (E_RNA) where: Base-Base interactions energy: -680.702 where: short stacking energy: -303.983 Base-Backbone interact. energy: 7.167 local terms energy: -322.408283 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -49.634 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -787.119633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.119633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.930270 (E_RNA) where: Base-Base interactions energy: -506.053 where: short stacking energy: -228.571 Base-Backbone interact. energy: -1.145 local terms energy: -288.732160 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -85.777 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -31.272 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -754.672584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.672584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.170817 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -214.091 Base-Backbone interact. energy: 0.147 local terms energy: -302.423763 where: bonds (distance) C4'-P energy: -77.962 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1614.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.911137 (E_RNA) where: Base-Base interactions energy: -1127.948 where: short stacking energy: -464.838 Base-Backbone interact. energy: -2.775 local terms energy: -488.187976 where: bonds (distance) C4'-P energy: -78.487 bonds (distance) P-C4' energy: -101.298 flat angles C4'-P-C4' energy: -104.616 flat angles P-C4'-P energy: -59.506 tors. eta vs tors. theta energy: -144.281 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1542.285109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.285109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.022101 (E_RNA) where: Base-Base interactions energy: -1061.148 where: short stacking energy: -442.938 Base-Backbone interact. energy: 0.788 local terms energy: -483.662172 where: bonds (distance) C4'-P energy: -86.539 bonds (distance) P-C4' energy: -85.262 flat angles C4'-P-C4' energy: -106.077 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -144.750 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1504.071190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.222069 (E_RNA) where: Base-Base interactions energy: -1024.916 where: short stacking energy: -425.841 Base-Backbone interact. energy: -0.669 local terms energy: -486.636661 where: bonds (distance) C4'-P energy: -90.097 bonds (distance) P-C4' energy: -86.909 flat angles C4'-P-C4' energy: -105.189 flat angles P-C4'-P energy: -69.349 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: 8.151 (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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1474.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.991090 (E_RNA) where: Base-Base interactions energy: -1016.074 where: short stacking energy: -437.549 Base-Backbone interact. energy: 2.445 local terms energy: -469.362241 where: bonds (distance) C4'-P energy: -80.876 bonds (distance) P-C4' energy: -85.005 flat angles C4'-P-C4' energy: -103.839 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -136.808 Dist. restrs. and SS energy: 8.912 (S_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: 222 Temperature: 1.100000 Total energy: -1319.102060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.102060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.045970 (E_RNA) where: Base-Base interactions energy: -901.377 where: short stacking energy: -381.018 Base-Backbone interact. energy: -3.012 local terms energy: -416.657155 where: bonds (distance) C4'-P energy: -81.086 bonds (distance) P-C4' energy: -95.177 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -94.992 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1292.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.473721 (E_RNA) where: Base-Base interactions energy: -885.192 where: short stacking energy: -362.230 Base-Backbone interact. energy: 2.989 local terms energy: -422.270154 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -73.664 flat angles C4'-P-C4' energy: -97.162 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -109.149 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1088.747581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.117553 (E_RNA) where: Base-Base interactions energy: -729.263 where: short stacking energy: -275.539 Base-Backbone interact. energy: 0.185 local terms energy: -366.039119 where: bonds (distance) C4'-P energy: -78.427 bonds (distance) P-C4' energy: -80.932 flat angles C4'-P-C4' energy: -82.122 flat angles P-C4'-P energy: -58.928 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -930.532664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.532664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.453473 (E_RNA) where: Base-Base interactions energy: -601.687 where: short stacking energy: -256.250 Base-Backbone interact. energy: -0.688 local terms energy: -333.078879 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -78.254 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -770.840304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.840304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.821799 (E_RNA) where: Base-Base interactions energy: -493.758 where: short stacking energy: -222.940 Base-Backbone interact. energy: -1.267 local terms energy: -292.797250 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -75.721 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 16.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -719.270410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.270410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.057638 (E_RNA) where: Base-Base interactions energy: -482.956 where: short stacking energy: -194.170 Base-Backbone interact. energy: -1.593 local terms energy: -242.508284 where: bonds (distance) C4'-P energy: -64.605 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 7.787 (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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1631.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.058561 (E_RNA) where: Base-Base interactions energy: -1135.761 where: short stacking energy: -485.011 Base-Backbone interact. energy: 6.008 local terms energy: -506.305172 where: bonds (distance) C4'-P energy: -91.587 bonds (distance) P-C4' energy: -89.148 flat angles C4'-P-C4' energy: -111.760 flat angles P-C4'-P energy: -75.901 tors. eta vs tors. theta energy: -137.909 Dist. restrs. and SS energy: 4.898 (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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1579.960052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.319776 (E_RNA) where: Base-Base interactions energy: -1073.544 where: short stacking energy: -437.135 Base-Backbone interact. energy: -2.144 local terms energy: -506.631059 where: bonds (distance) C4'-P energy: -92.268 bonds (distance) P-C4' energy: -95.898 flat angles C4'-P-C4' energy: -109.378 flat angles P-C4'-P energy: -70.025 tors. eta vs tors. theta energy: -139.062 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1532.828260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.828260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.764789 (E_RNA) where: Base-Base interactions energy: -1053.094 where: short stacking energy: -440.771 Base-Backbone interact. energy: -1.072 local terms energy: -485.598629 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -88.896 flat angles C4'-P-C4' energy: -101.613 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -134.452 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1502.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.423269 (E_RNA) where: Base-Base interactions energy: -1032.430 where: short stacking energy: -449.958 Base-Backbone interact. energy: 1.403 local terms energy: -479.395709 where: bonds (distance) C4'-P energy: -88.293 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -92.008 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -147.921 Dist. restrs. and SS energy: 7.545 (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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1328.034928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.034928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.340125 (E_RNA) where: Base-Base interactions energy: -921.419 where: short stacking energy: -364.307 Base-Backbone interact. energy: 0.189 local terms energy: -419.110317 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -80.371 flat angles C4'-P-C4' energy: -94.992 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -110.506 Dist. restrs. and SS energy: 12.305 (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: 223 Temperature: 1.150000 Total energy: -1260.437572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.437572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.286641 (E_RNA) where: Base-Base interactions energy: -874.128 where: short stacking energy: -368.847 Base-Backbone interact. energy: 3.761 local terms energy: -400.919002 where: bonds (distance) C4'-P energy: -76.663 bonds (distance) P-C4' energy: -75.288 flat angles C4'-P-C4' energy: -85.640 flat angles P-C4'-P energy: -54.667 tors. eta vs tors. theta energy: -108.661 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1098.181605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.181605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.872458 (E_RNA) where: Base-Base interactions energy: -748.444 where: short stacking energy: -304.831 Base-Backbone interact. energy: -1.538 local terms energy: -357.890465 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -83.031 flat angles C4'-P-C4' energy: -85.299 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -74.880 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -941.615047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.615047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.017845 (E_RNA) where: Base-Base interactions energy: -621.038 where: short stacking energy: -255.167 Base-Backbone interact. energy: 1.437 local terms energy: -326.417179 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -53.693 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -815.292325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.292325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.611949 (E_RNA) where: Base-Base interactions energy: -523.833 where: short stacking energy: -219.468 Base-Backbone interact. energy: 1.229 local terms energy: -308.008256 where: bonds (distance) C4'-P energy: -82.925 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 15.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -716.602452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.602452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.792130 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -180.266 Base-Backbone interact. energy: 1.592 local terms energy: -273.052267 where: bonds (distance) C4'-P energy: -61.631 bonds (distance) P-C4' energy: -77.262 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1653.646305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.646305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.931790 (E_RNA) where: Base-Base interactions energy: -1140.016 where: short stacking energy: -470.414 Base-Backbone interact. energy: -3.363 local terms energy: -515.553199 where: bonds (distance) C4'-P energy: -100.454 bonds (distance) P-C4' energy: -100.167 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -76.447 tors. eta vs tors. theta energy: -142.362 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1581.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.709821 (E_RNA) where: Base-Base interactions energy: -1081.570 where: short stacking energy: -454.016 Base-Backbone interact. energy: -0.119 local terms energy: -503.020694 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -88.583 flat angles C4'-P-C4' energy: -102.367 flat angles P-C4'-P energy: -73.179 tors. eta vs tors. theta energy: -150.989 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1517.999375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.999375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.046719 (E_RNA) where: Base-Base interactions energy: -1058.014 where: short stacking energy: -451.488 Base-Backbone interact. energy: -1.774 local terms energy: -465.259200 where: bonds (distance) C4'-P energy: -78.855 bonds (distance) P-C4' energy: -85.331 flat angles C4'-P-C4' energy: -98.321 flat angles P-C4'-P energy: -64.258 tors. eta vs tors. theta energy: -138.494 Dist. restrs. and SS energy: 7.047 (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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1514.873040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.873040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.013433 (E_RNA) where: Base-Base interactions energy: -1052.267 where: short stacking energy: -445.409 Base-Backbone interact. energy: -1.854 local terms energy: -470.891995 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -85.292 flat angles C4'-P-C4' energy: -105.002 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -133.533 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1311.428065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.428065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.031012 (E_RNA) where: Base-Base interactions energy: -900.480 where: short stacking energy: -380.400 Base-Backbone interact. energy: -1.295 local terms energy: -428.256075 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -66.695 tors. eta vs tors. theta energy: -121.997 Dist. restrs. and SS energy: 18.603 (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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1264.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.874266 (E_RNA) where: Base-Base interactions energy: -910.897 where: short stacking energy: -353.393 Base-Backbone interact. energy: -1.930 local terms energy: -358.047878 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -87.900 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1110.070314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.070314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.129023 (E_RNA) where: Base-Base interactions energy: -735.481 where: short stacking energy: -318.590 Base-Backbone interact. energy: 1.715 local terms energy: -383.363095 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -87.634 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -973.851733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.851733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.090516 (E_RNA) where: Base-Base interactions energy: -631.351 where: short stacking energy: -262.548 Base-Backbone interact. energy: -5.174 local terms energy: -346.565964 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -79.424 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -847.872397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.074582 (E_RNA) where: Base-Base interactions energy: -545.377 where: short stacking energy: -242.554 Base-Backbone interact. energy: 2.689 local terms energy: -316.386679 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -69.236 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -707.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.307745 (E_RNA) where: Base-Base interactions energy: -463.304 where: short stacking energy: -207.282 Base-Backbone interact. energy: 3.490 local terms energy: -252.494171 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1641.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.514465 (E_RNA) where: Base-Base interactions energy: -1139.453 where: short stacking energy: -480.361 Base-Backbone interact. energy: -4.728 local terms energy: -503.334201 where: bonds (distance) C4'-P energy: -95.557 bonds (distance) P-C4' energy: -81.658 flat angles C4'-P-C4' energy: -109.300 flat angles P-C4'-P energy: -73.933 tors. eta vs tors. theta energy: -142.885 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1565.150451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.540678 (E_RNA) where: Base-Base interactions energy: -1072.859 where: short stacking energy: -443.281 Base-Backbone interact. energy: -1.076 local terms energy: -492.605548 where: bonds (distance) C4'-P energy: -79.894 bonds (distance) P-C4' energy: -101.424 flat angles C4'-P-C4' energy: -96.813 flat angles P-C4'-P energy: -73.120 tors. eta vs tors. theta energy: -141.355 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1514.050996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.050996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.760941 (E_RNA) where: Base-Base interactions energy: -1046.864 where: short stacking energy: -450.824 Base-Backbone interact. energy: -1.452 local terms energy: -477.445060 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -84.641 flat angles C4'-P-C4' energy: -102.056 flat angles P-C4'-P energy: -67.958 tors. eta vs tors. theta energy: -147.069 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1531.740986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.740986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.155471 (E_RNA) where: Base-Base interactions energy: -1057.228 where: short stacking energy: -462.947 Base-Backbone interact. energy: -1.795 local terms energy: -482.132505 where: bonds (distance) C4'-P energy: -85.036 bonds (distance) P-C4' energy: -77.617 flat angles C4'-P-C4' energy: -108.666 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -147.632 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1315.757240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.757240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.779101 (E_RNA) where: Base-Base interactions energy: -901.807 where: short stacking energy: -390.212 Base-Backbone interact. energy: -4.217 local terms energy: -425.754887 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -76.701 flat angles C4'-P-C4' energy: -96.058 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -125.749 Dist. restrs. and SS energy: 16.022 (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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1294.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.508488 (E_RNA) where: Base-Base interactions energy: -882.354 where: short stacking energy: -345.571 Base-Backbone interact. energy: -2.754 local terms energy: -415.400344 where: bonds (distance) C4'-P energy: -81.337 bonds (distance) P-C4' energy: -95.816 flat angles C4'-P-C4' energy: -83.726 flat angles P-C4'-P energy: -61.185 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1082.890346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.890346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.303472 (E_RNA) where: Base-Base interactions energy: -748.269 where: short stacking energy: -310.405 Base-Backbone interact. energy: 0.338 local terms energy: -353.371616 where: bonds (distance) C4'-P energy: -87.091 bonds (distance) P-C4' energy: -83.195 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 18.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -955.444962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.444962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.143771 (E_RNA) where: Base-Base interactions energy: -612.810 where: short stacking energy: -275.140 Base-Backbone interact. energy: 1.257 local terms energy: -351.589882 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -86.789 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -871.403583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.403583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.760459 (E_RNA) where: Base-Base interactions energy: -556.190 where: short stacking energy: -250.819 Base-Backbone interact. energy: -1.758 local terms energy: -321.811998 where: bonds (distance) C4'-P energy: -71.327 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -79.173 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -715.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.731911 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -200.550 Base-Backbone interact. energy: -0.319 local terms energy: -279.447851 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 4.975 (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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1597.920217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.920217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.741991 (E_RNA) where: Base-Base interactions energy: -1103.463 where: short stacking energy: -464.450 Base-Backbone interact. energy: -3.745 local terms energy: -492.533942 where: bonds (distance) C4'-P energy: -87.336 bonds (distance) P-C4' energy: -92.201 flat angles C4'-P-C4' energy: -90.528 flat angles P-C4'-P energy: -67.585 tors. eta vs tors. theta energy: -154.884 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1600.381976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.381976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.624604 (E_RNA) where: Base-Base interactions energy: -1122.535 where: short stacking energy: -452.117 Base-Backbone interact. energy: -2.706 local terms energy: -480.384077 where: bonds (distance) C4'-P energy: -84.536 bonds (distance) P-C4' energy: -90.850 flat angles C4'-P-C4' energy: -96.682 flat angles P-C4'-P energy: -68.465 tors. eta vs tors. theta energy: -139.851 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1522.824653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.824653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.863677 (E_RNA) where: Base-Base interactions energy: -1065.220 where: short stacking energy: -443.368 Base-Backbone interact. energy: -0.995 local terms energy: -466.648552 where: bonds (distance) C4'-P energy: -85.525 bonds (distance) P-C4' energy: -93.049 flat angles C4'-P-C4' energy: -89.506 flat angles P-C4'-P energy: -63.904 tors. eta vs tors. theta energy: -134.664 Dist. restrs. and SS energy: 10.039 (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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1501.365380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.365380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.649157 (E_RNA) where: Base-Base interactions energy: -1050.637 where: short stacking energy: -444.439 Base-Backbone interact. energy: 0.944 local terms energy: -462.955704 where: bonds (distance) C4'-P energy: -80.650 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -104.809 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -144.128 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1308.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.008687 (E_RNA) where: Base-Base interactions energy: -895.604 where: short stacking energy: -371.267 Base-Backbone interact. energy: 1.198 local terms energy: -421.602794 where: bonds (distance) C4'-P energy: -77.771 bonds (distance) P-C4' energy: -93.029 flat angles C4'-P-C4' energy: -96.034 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -101.382 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1282.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.770814 (E_RNA) where: Base-Base interactions energy: -903.557 where: short stacking energy: -386.896 Base-Backbone interact. energy: -2.534 local terms energy: -398.680273 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -87.662 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -117.554 Dist. restrs. and SS energy: 22.416 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1124.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.457089 (E_RNA) where: Base-Base interactions energy: -777.801 where: short stacking energy: -312.730 Base-Backbone interact. energy: 2.175 local terms energy: -359.831416 where: bonds (distance) C4'-P energy: -87.227 bonds (distance) P-C4' energy: -72.250 flat angles C4'-P-C4' energy: -77.869 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -74.282 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -950.062685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.062685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.462477 (E_RNA) where: Base-Base interactions energy: -599.349 where: short stacking energy: -252.815 Base-Backbone interact. energy: -3.108 local terms energy: -350.005626 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -98.790 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -839.074104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.074104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.859541 (E_RNA) where: Base-Base interactions energy: -531.157 where: short stacking energy: -220.329 Base-Backbone interact. energy: -1.154 local terms energy: -315.548684 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -76.839 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 8.785 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -710.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.680407 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -202.716 Base-Backbone interact. energy: 4.361 local terms energy: -277.041518 where: bonds (distance) C4'-P energy: -73.875 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -72.948 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 11.885 (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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1606.288665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.288665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.744746 (E_RNA) where: Base-Base interactions energy: -1111.102 where: short stacking energy: -464.529 Base-Backbone interact. energy: -1.932 local terms energy: -495.710287 where: bonds (distance) C4'-P energy: -87.636 bonds (distance) P-C4' energy: -90.898 flat angles C4'-P-C4' energy: -102.293 flat angles P-C4'-P energy: -76.998 tors. eta vs tors. theta energy: -137.884 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1590.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.055880 (E_RNA) where: Base-Base interactions energy: -1109.150 where: short stacking energy: -453.076 Base-Backbone interact. energy: -2.423 local terms energy: -486.482854 where: bonds (distance) C4'-P energy: -94.332 bonds (distance) P-C4' energy: -83.263 flat angles C4'-P-C4' energy: -104.571 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -131.648 Dist. restrs. and SS energy: 7.128 (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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1508.235574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.235574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.784127 (E_RNA) where: Base-Base interactions energy: -1056.660 where: short stacking energy: -434.459 Base-Backbone interact. energy: -2.852 local terms energy: -456.271719 where: bonds (distance) C4'-P energy: -79.906 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -63.829 tors. eta vs tors. theta energy: -137.804 Dist. restrs. and SS energy: 7.549 (S_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: -1486.064723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.064723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.829111 (E_RNA) where: Base-Base interactions energy: -1067.514 where: short stacking energy: -442.331 Base-Backbone interact. energy: -0.984 local terms energy: -426.331341 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -95.173 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -139.079 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1326.731881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.731881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.258222 (E_RNA) where: Base-Base interactions energy: -910.375 where: short stacking energy: -372.894 Base-Backbone interact. energy: -2.659 local terms energy: -420.224294 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -80.861 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -58.844 tors. eta vs tors. theta energy: -117.314 Dist. restrs. and SS energy: 6.526 (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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1276.534948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.534948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.793464 (E_RNA) where: Base-Base interactions energy: -880.627 where: short stacking energy: -365.152 Base-Backbone interact. energy: -1.953 local terms energy: -414.213193 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -83.478 flat angles P-C4'-P energy: -67.668 tors. eta vs tors. theta energy: -114.960 Dist. restrs. and SS energy: 20.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1100.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.176646 (E_RNA) where: Base-Base interactions energy: -771.218 where: short stacking energy: -300.503 Base-Backbone interact. energy: 3.074 local terms energy: -341.033102 where: bonds (distance) C4'-P energy: -77.805 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 9.137 (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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -911.744923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.744923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.155349 (E_RNA) where: Base-Base interactions energy: -611.590 where: short stacking energy: -250.946 Base-Backbone interact. energy: 5.378 local terms energy: -310.943355 where: bonds (distance) C4'-P energy: -79.955 bonds (distance) P-C4' energy: -83.664 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -863.650069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.650069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.851953 (E_RNA) where: Base-Base interactions energy: -564.736 where: short stacking energy: -218.551 Base-Backbone interact. energy: -1.957 local terms energy: -310.158949 where: bonds (distance) C4'-P energy: -65.116 bonds (distance) P-C4' energy: -73.400 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -720.008701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.008701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.573392 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -195.605 Base-Backbone interact. energy: -4.807 local terms energy: -283.026906 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -83.832 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 14.565 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1620.581747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.581747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.501609 (E_RNA) where: Base-Base interactions energy: -1120.713 where: short stacking energy: -477.409 Base-Backbone interact. energy: 1.576 local terms energy: -503.365276 where: bonds (distance) C4'-P energy: -101.240 bonds (distance) P-C4' energy: -87.491 flat angles C4'-P-C4' energy: -98.066 flat angles P-C4'-P energy: -73.706 tors. eta vs tors. theta energy: -142.862 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1580.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.968744 (E_RNA) where: Base-Base interactions energy: -1099.803 where: short stacking energy: -446.198 Base-Backbone interact. energy: -1.512 local terms energy: -484.653978 where: bonds (distance) C4'-P energy: -95.350 bonds (distance) P-C4' energy: -78.447 flat angles C4'-P-C4' energy: -113.183 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -130.368 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1517.771450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.771450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.004285 (E_RNA) where: Base-Base interactions energy: -1038.689 where: short stacking energy: -450.750 Base-Backbone interact. energy: -1.690 local terms energy: -485.625356 where: bonds (distance) C4'-P energy: -95.945 bonds (distance) P-C4' energy: -87.199 flat angles C4'-P-C4' energy: -92.241 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -143.073 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1484.169304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.169304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.725952 (E_RNA) where: Base-Base interactions energy: -1034.830 where: short stacking energy: -454.395 Base-Backbone interact. energy: -1.484 local terms energy: -458.411577 where: bonds (distance) C4'-P energy: -82.189 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -100.081 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -142.528 Dist. restrs. and SS energy: 10.557 (S_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: 228 Temperature: 1.100000 Total energy: -1358.227724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.227724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.302247 (E_RNA) where: Base-Base interactions energy: -955.061 where: short stacking energy: -376.225 Base-Backbone interact. energy: 1.887 local terms energy: -411.128933 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -91.811 flat angles C4'-P-C4' energy: -90.048 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -107.184 Dist. restrs. and SS energy: 6.075 (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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1272.990340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.990340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.438554 (E_RNA) where: Base-Base interactions energy: -891.842 where: short stacking energy: -371.579 Base-Backbone interact. energy: 0.190 local terms energy: -398.786454 where: bonds (distance) C4'-P energy: -80.609 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -113.261 Dist. restrs. and SS energy: 17.448 (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: 228 Temperature: 1.200000 Total energy: -1141.033677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.033677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.148546 (E_RNA) where: Base-Base interactions energy: -814.237 where: short stacking energy: -324.323 Base-Backbone interact. energy: 2.436 local terms energy: -337.347765 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -73.837 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -956.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.200539 (E_RNA) where: Base-Base interactions energy: -649.208 where: short stacking energy: -263.448 Base-Backbone interact. energy: 0.327 local terms energy: -310.320103 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -76.189 flat angles C4'-P-C4' energy: -77.950 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -789.749971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.749971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.794733 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -214.682 Base-Backbone interact. energy: 2.823 local terms energy: -299.734654 where: bonds (distance) C4'-P energy: -85.376 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -30.395 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -661.430516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.430516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.129738 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -197.689 Base-Backbone interact. energy: 0.873 local terms energy: -252.320644 where: bonds (distance) C4'-P energy: -67.401 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 18.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1620.424310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.424310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.011579 (E_RNA) where: Base-Base interactions energy: -1127.355 where: short stacking energy: -452.663 Base-Backbone interact. energy: 0.776 local terms energy: -495.432547 where: bonds (distance) C4'-P energy: -87.032 bonds (distance) P-C4' energy: -93.420 flat angles C4'-P-C4' energy: -96.910 flat angles P-C4'-P energy: -71.757 tors. eta vs tors. theta energy: -146.314 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1571.079421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.079421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.201927 (E_RNA) where: Base-Base interactions energy: -1098.777 where: short stacking energy: -445.540 Base-Backbone interact. energy: -2.921 local terms energy: -478.504163 where: bonds (distance) C4'-P energy: -81.498 bonds (distance) P-C4' energy: -102.420 flat angles C4'-P-C4' energy: -98.189 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -130.609 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1513.242328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.242328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.463130 (E_RNA) where: Base-Base interactions energy: -1040.901 where: short stacking energy: -425.945 Base-Backbone interact. energy: -2.746 local terms energy: -475.816864 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -96.362 flat angles C4'-P-C4' energy: -101.185 flat angles P-C4'-P energy: -72.535 tors. eta vs tors. theta energy: -132.225 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1464.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.151330 (E_RNA) where: Base-Base interactions energy: -1019.462 where: short stacking energy: -443.910 Base-Backbone interact. energy: -0.465 local terms energy: -451.223597 where: bonds (distance) C4'-P energy: -89.357 bonds (distance) P-C4' energy: -78.811 flat angles C4'-P-C4' energy: -96.996 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -133.717 Dist. restrs. and SS energy: 7.125 (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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1400.473930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.473930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.688262 (E_RNA) where: Base-Base interactions energy: -981.204 where: short stacking energy: -378.271 Base-Backbone interact. energy: -1.912 local terms energy: -419.572283 where: bonds (distance) C4'-P energy: -83.887 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -85.870 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -104.829 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1258.556485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.556485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.427801 (E_RNA) where: Base-Base interactions energy: -851.873 where: short stacking energy: -360.328 Base-Backbone interact. energy: 0.614 local terms energy: -421.169259 where: bonds (distance) C4'-P energy: -84.665 bonds (distance) P-C4' energy: -91.257 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -100.000 Dist. restrs. and SS energy: 13.871 (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: 229 Temperature: 1.200000 Total energy: -1129.533047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.533047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.843834 (E_RNA) where: Base-Base interactions energy: -785.153 where: short stacking energy: -318.987 Base-Backbone interact. energy: -0.721 local terms energy: -350.969632 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -960.946795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.946795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.951598 (E_RNA) where: Base-Base interactions energy: -630.380 where: short stacking energy: -257.263 Base-Backbone interact. energy: -0.076 local terms energy: -334.495486 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -95.897 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -836.192996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.192996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.048325 (E_RNA) where: Base-Base interactions energy: -564.456 where: short stacking energy: -227.622 Base-Backbone interact. energy: 1.083 local terms energy: -283.676171 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -73.304 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -692.404765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.404765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.377769 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -172.324 Base-Backbone interact. energy: -2.050 local terms energy: -265.814448 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -77.620 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1590.027655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.027655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.710578 (E_RNA) where: Base-Base interactions energy: -1096.439 where: short stacking energy: -464.956 Base-Backbone interact. energy: -5.344 local terms energy: -490.927712 where: bonds (distance) C4'-P energy: -77.078 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -93.839 flat angles P-C4'-P energy: -69.213 tors. eta vs tors. theta energy: -150.000 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1556.952534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.656690 (E_RNA) where: Base-Base interactions energy: -1084.259 where: short stacking energy: -446.330 Base-Backbone interact. energy: -0.870 local terms energy: -475.527292 where: bonds (distance) C4'-P energy: -91.094 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -100.054 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -132.406 Dist. restrs. and SS energy: 3.704 (S_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: 230 Temperature: 1.000000 Total energy: -1532.942577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.942577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.802261 (E_RNA) where: Base-Base interactions energy: -1069.527 where: short stacking energy: -450.338 Base-Backbone interact. energy: -1.737 local terms energy: -470.537970 where: bonds (distance) C4'-P energy: -87.335 bonds (distance) P-C4' energy: -84.789 flat angles C4'-P-C4' energy: -90.608 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -139.901 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1462.950889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.950889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.352530 (E_RNA) where: Base-Base interactions energy: -1017.269 where: short stacking energy: -434.673 Base-Backbone interact. energy: -0.116 local terms energy: -454.966978 where: bonds (distance) C4'-P energy: -79.127 bonds (distance) P-C4' energy: -90.397 flat angles C4'-P-C4' energy: -92.079 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -133.323 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1338.115953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.836497 (E_RNA) where: Base-Base interactions energy: -912.771 where: short stacking energy: -368.700 Base-Backbone interact. energy: -1.971 local terms energy: -426.094872 where: bonds (distance) C4'-P energy: -81.169 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -88.870 flat angles P-C4'-P energy: -71.117 tors. eta vs tors. theta energy: -107.694 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1270.065003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.065003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.697916 (E_RNA) where: Base-Base interactions energy: -878.977 where: short stacking energy: -366.879 Base-Backbone interact. energy: 0.958 local terms energy: -412.678436 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -83.018 flat angles C4'-P-C4' energy: -88.184 flat angles P-C4'-P energy: -57.315 tors. eta vs tors. theta energy: -122.309 Dist. restrs. and SS energy: 20.633 (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: 230 Temperature: 1.200000 Total energy: -1060.277090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.897885 (E_RNA) where: Base-Base interactions energy: -727.725 where: short stacking energy: -321.360 Base-Backbone interact. energy: -1.254 local terms energy: -348.919608 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 17.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -929.539371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.539371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.436653 (E_RNA) where: Base-Base interactions energy: -613.579 where: short stacking energy: -256.147 Base-Backbone interact. energy: 9.326 local terms energy: -327.183324 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -72.338 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -67.145 tors. eta vs tors. theta energy: -52.024 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -878.559152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.559152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.486267 (E_RNA) where: Base-Base interactions energy: -564.761 where: short stacking energy: -231.720 Base-Backbone interact. energy: -0.096 local terms energy: -322.629424 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 8.927 (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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -774.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.467326 (E_RNA) where: Base-Base interactions energy: -468.514 where: short stacking energy: -208.757 Base-Backbone interact. energy: -0.752 local terms energy: -312.201169 where: bonds (distance) C4'-P energy: -71.846 bonds (distance) P-C4' energy: -84.220 flat angles C4'-P-C4' energy: -68.463 flat angles P-C4'-P energy: -46.977 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 7.426 (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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1641.379042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.379042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.470817 (E_RNA) where: Base-Base interactions energy: -1136.888 where: short stacking energy: -477.184 Base-Backbone interact. energy: -5.160 local terms energy: -501.422619 where: bonds (distance) C4'-P energy: -91.106 bonds (distance) P-C4' energy: -97.651 flat angles C4'-P-C4' energy: -107.765 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -140.867 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1587.561825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.561825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.771530 (E_RNA) where: Base-Base interactions energy: -1117.067 where: short stacking energy: -464.103 Base-Backbone interact. energy: -4.406 local terms energy: -471.298793 where: bonds (distance) C4'-P energy: -75.405 bonds (distance) P-C4' energy: -88.839 flat angles C4'-P-C4' energy: -95.430 flat angles P-C4'-P energy: -74.961 tors. eta vs tors. theta energy: -136.663 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1529.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.570073 (E_RNA) where: Base-Base interactions energy: -1062.330 where: short stacking energy: -438.154 Base-Backbone interact. energy: -0.092 local terms energy: -475.147418 where: bonds (distance) C4'-P energy: -90.466 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -98.217 flat angles P-C4'-P energy: -55.481 tors. eta vs tors. theta energy: -147.650 Dist. restrs. and SS energy: 8.455 (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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1494.031671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.031671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.704453 (E_RNA) where: Base-Base interactions energy: -1025.726 where: short stacking energy: -445.714 Base-Backbone interact. energy: -2.466 local terms energy: -473.512789 where: bonds (distance) C4'-P energy: -89.289 bonds (distance) P-C4' energy: -91.792 flat angles C4'-P-C4' energy: -98.147 flat angles P-C4'-P energy: -61.890 tors. eta vs tors. theta energy: -132.395 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1347.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.732924 (E_RNA) where: Base-Base interactions energy: -941.487 where: short stacking energy: -410.886 Base-Backbone interact. energy: 2.200 local terms energy: -411.445697 where: bonds (distance) C4'-P energy: -70.467 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -96.443 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1280.161736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.161736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.493578 (E_RNA) where: Base-Base interactions energy: -883.192 where: short stacking energy: -386.365 Base-Backbone interact. energy: -2.806 local terms energy: -408.495746 where: bonds (distance) C4'-P energy: -62.706 bonds (distance) P-C4' energy: -89.118 flat angles C4'-P-C4' energy: -94.128 flat angles P-C4'-P energy: -55.280 tors. eta vs tors. theta energy: -107.264 Dist. restrs. and SS energy: 14.332 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1056.482019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.482019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.982526 (E_RNA) where: Base-Base interactions energy: -709.769 where: short stacking energy: -304.031 Base-Backbone interact. energy: -0.737 local terms energy: -359.476331 where: bonds (distance) C4'-P energy: -96.442 bonds (distance) P-C4' energy: -83.986 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 13.501 (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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -901.273279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.414396 (E_RNA) where: Base-Base interactions energy: -576.161 where: short stacking energy: -220.148 Base-Backbone interact. energy: -0.864 local terms energy: -329.388998 where: bonds (distance) C4'-P energy: -78.688 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -840.109384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.109384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.527180 (E_RNA) where: Base-Base interactions energy: -535.985 where: short stacking energy: -219.342 Base-Backbone interact. energy: -0.922 local terms energy: -309.620164 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -96.071 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -713.424322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.898372 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -194.977 Base-Backbone interact. energy: 1.720 local terms energy: -281.029981 where: bonds (distance) C4'-P energy: -78.454 bonds (distance) P-C4' energy: -69.839 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1605.261340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.261340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.014518 (E_RNA) where: Base-Base interactions energy: -1118.316 where: short stacking energy: -475.116 Base-Backbone interact. energy: 0.174 local terms energy: -489.871912 where: bonds (distance) C4'-P energy: -90.236 bonds (distance) P-C4' energy: -72.856 flat angles C4'-P-C4' energy: -107.951 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -147.610 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1544.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.186434 (E_RNA) where: Base-Base interactions energy: -1075.676 where: short stacking energy: -444.775 Base-Backbone interact. energy: 0.343 local terms energy: -475.853372 where: bonds (distance) C4'-P energy: -91.300 bonds (distance) P-C4' energy: -99.238 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -130.143 Dist. restrs. and SS energy: 6.197 (S_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: 232 Temperature: 1.000000 Total energy: -1534.571453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.571453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.662827 (E_RNA) where: Base-Base interactions energy: -1054.921 where: short stacking energy: -451.919 Base-Backbone interact. energy: -1.637 local terms energy: -486.104342 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -87.658 flat angles C4'-P-C4' energy: -104.114 flat angles P-C4'-P energy: -68.916 tors. eta vs tors. theta energy: -145.180 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1464.403506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.403506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.879860 (E_RNA) where: Base-Base interactions energy: -1036.763 where: short stacking energy: -471.263 Base-Backbone interact. energy: 7.449 local terms energy: -442.566618 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -89.853 flat angles C4'-P-C4' energy: -89.695 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -129.567 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1403.547085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.547085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.926506 (E_RNA) where: Base-Base interactions energy: -971.304 where: short stacking energy: -409.080 Base-Backbone interact. energy: -2.095 local terms energy: -433.527133 where: bonds (distance) C4'-P energy: -82.785 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -92.043 flat angles P-C4'-P energy: -61.641 tors. eta vs tors. theta energy: -117.577 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1304.707299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.707299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.077134 (E_RNA) where: Base-Base interactions energy: -919.286 where: short stacking energy: -375.698 Base-Backbone interact. energy: -1.718 local terms energy: -400.072888 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -78.420 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -107.447 Dist. restrs. and SS energy: 16.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1076.308633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.660136 (E_RNA) where: Base-Base interactions energy: -750.144 where: short stacking energy: -311.057 Base-Backbone interact. energy: -0.909 local terms energy: -338.606442 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -83.484 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -934.693499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.257492 (E_RNA) where: Base-Base interactions energy: -618.162 where: short stacking energy: -244.918 Base-Backbone interact. energy: -0.255 local terms energy: -325.840071 where: bonds (distance) C4'-P energy: -81.036 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 9.564 (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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -758.196659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.196659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.552641 (E_RNA) where: Base-Base interactions energy: -489.682 where: short stacking energy: -205.005 Base-Backbone interact. energy: -4.564 local terms energy: -274.306442 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -755.213653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.213653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.495090 (E_RNA) where: Base-Base interactions energy: -496.263 where: short stacking energy: -236.590 Base-Backbone interact. energy: -1.017 local terms energy: -268.215657 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 10.281 (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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1611.932988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.932988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.556023 (E_RNA) where: Base-Base interactions energy: -1126.501 where: short stacking energy: -475.659 Base-Backbone interact. energy: -2.875 local terms energy: -484.180073 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -97.328 flat angles C4'-P-C4' energy: -100.608 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -138.012 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1559.000578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.000578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.385741 (E_RNA) where: Base-Base interactions energy: -1068.422 where: short stacking energy: -443.705 Base-Backbone interact. energy: -1.755 local terms energy: -490.208363 where: bonds (distance) C4'-P energy: -87.055 bonds (distance) P-C4' energy: -86.779 flat angles C4'-P-C4' energy: -102.626 flat angles P-C4'-P energy: -68.970 tors. eta vs tors. theta energy: -144.777 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1532.587282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.587282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.131419 (E_RNA) where: Base-Base interactions energy: -1050.723 where: short stacking energy: -429.975 Base-Backbone interact. energy: -2.419 local terms energy: -488.990216 where: bonds (distance) C4'-P energy: -83.776 bonds (distance) P-C4' energy: -91.142 flat angles C4'-P-C4' energy: -104.600 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -133.086 Dist. restrs. and SS energy: 9.544 (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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1457.968976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.968976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.773788 (E_RNA) where: Base-Base interactions energy: -997.241 where: short stacking energy: -420.807 Base-Backbone interact. energy: -1.701 local terms energy: -467.831219 where: bonds (distance) C4'-P energy: -89.976 bonds (distance) P-C4' energy: -82.979 flat angles C4'-P-C4' energy: -105.258 flat angles P-C4'-P energy: -53.120 tors. eta vs tors. theta energy: -136.498 Dist. restrs. and SS energy: 8.805 (S_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: 233 Temperature: 1.100000 Total energy: -1303.968431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.968431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.491327 (E_RNA) where: Base-Base interactions energy: -910.199 where: short stacking energy: -369.686 Base-Backbone interact. energy: -1.681 local terms energy: -396.610507 where: bonds (distance) C4'-P energy: -74.768 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -80.068 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1299.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.254033 (E_RNA) where: Base-Base interactions energy: -915.434 where: short stacking energy: -382.606 Base-Backbone interact. energy: -1.190 local terms energy: -406.629969 where: bonds (distance) C4'-P energy: -86.240 bonds (distance) P-C4' energy: -72.261 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -116.136 Dist. restrs. and SS energy: 23.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1061.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.524168 (E_RNA) where: Base-Base interactions energy: -698.960 where: short stacking energy: -286.557 Base-Backbone interact. energy: -1.718 local terms energy: -376.846335 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -88.930 flat angles C4'-P-C4' energy: -75.720 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: 15.747 (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: 233 Temperature: 1.250000 Total energy: -948.928150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.928150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.284406 (E_RNA) where: Base-Base interactions energy: -615.274 where: short stacking energy: -267.287 Base-Backbone interact. energy: -2.396 local terms energy: -335.614246 where: bonds (distance) C4'-P energy: -79.546 bonds (distance) P-C4' energy: -75.138 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -766.554594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.554594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.371113 (E_RNA) where: Base-Base interactions energy: -495.573 where: short stacking energy: -198.607 Base-Backbone interact. energy: -1.697 local terms energy: -279.101023 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -773.355677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.355677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.428923 (E_RNA) where: Base-Base interactions energy: -499.120 where: short stacking energy: -202.382 Base-Backbone interact. energy: -1.239 local terms energy: -284.069419 where: bonds (distance) C4'-P energy: -73.987 bonds (distance) P-C4' energy: -75.434 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1615.607836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.607836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.649693 (E_RNA) where: Base-Base interactions energy: -1099.558 where: short stacking energy: -475.942 Base-Backbone interact. energy: -2.079 local terms energy: -516.012289 where: bonds (distance) C4'-P energy: -82.854 bonds (distance) P-C4' energy: -102.413 flat angles C4'-P-C4' energy: -106.687 flat angles P-C4'-P energy: -78.737 tors. eta vs tors. theta energy: -145.321 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1555.732877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.732877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.164233 (E_RNA) where: Base-Base interactions energy: -1082.269 where: short stacking energy: -439.540 Base-Backbone interact. energy: -3.852 local terms energy: -472.043388 where: bonds (distance) C4'-P energy: -81.335 bonds (distance) P-C4' energy: -90.498 flat angles C4'-P-C4' energy: -98.215 flat angles P-C4'-P energy: -68.846 tors. eta vs tors. theta energy: -133.150 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1529.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.469241 (E_RNA) where: Base-Base interactions energy: -1054.355 where: short stacking energy: -456.654 Base-Backbone interact. energy: -3.103 local terms energy: -479.010515 where: bonds (distance) C4'-P energy: -81.227 bonds (distance) P-C4' energy: -91.366 flat angles C4'-P-C4' energy: -93.194 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -143.810 Dist. restrs. and SS energy: 6.743 (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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1494.860993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.860993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.630108 (E_RNA) where: Base-Base interactions energy: -1032.177 where: short stacking energy: -419.544 Base-Backbone interact. energy: -1.800 local terms energy: -466.652655 where: bonds (distance) C4'-P energy: -87.867 bonds (distance) P-C4' energy: -86.161 flat angles C4'-P-C4' energy: -88.456 flat angles P-C4'-P energy: -69.177 tors. eta vs tors. theta energy: -134.991 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1367.924358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.924358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.485441 (E_RNA) where: Base-Base interactions energy: -936.928 where: short stacking energy: -405.478 Base-Backbone interact. energy: -4.004 local terms energy: -446.553917 where: bonds (distance) C4'-P energy: -80.458 bonds (distance) P-C4' energy: -100.698 flat angles C4'-P-C4' energy: -88.076 flat angles P-C4'-P energy: -55.610 tors. eta vs tors. theta energy: -121.712 Dist. restrs. and SS energy: 19.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1284.502123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.196029 (E_RNA) where: Base-Base interactions energy: -903.892 where: short stacking energy: -375.553 Base-Backbone interact. energy: -2.483 local terms energy: -380.821292 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -85.457 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -93.637 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1089.059085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.059085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.164188 (E_RNA) where: Base-Base interactions energy: -752.691 where: short stacking energy: -311.006 Base-Backbone interact. energy: 0.696 local terms energy: -353.168948 where: bonds (distance) C4'-P energy: -64.294 bonds (distance) P-C4' energy: -84.120 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 16.105 (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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -950.208636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.208636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.725289 (E_RNA) where: Base-Base interactions energy: -625.576 where: short stacking energy: -275.052 Base-Backbone interact. energy: -3.282 local terms energy: -326.867410 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -772.743998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.743998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.092990 (E_RNA) where: Base-Base interactions energy: -453.385 where: short stacking energy: -190.137 Base-Backbone interact. energy: 2.004 local terms energy: -324.712157 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -80.167 flat angles C4'-P-C4' energy: -81.034 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 3.349 (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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -710.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.164246 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -190.442 Base-Backbone interact. energy: 0.213 local terms energy: -281.410047 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 16.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1592.283810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.283810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.506324 (E_RNA) where: Base-Base interactions energy: -1101.014 where: short stacking energy: -467.374 Base-Backbone interact. energy: -1.923 local terms energy: -490.568719 where: bonds (distance) C4'-P energy: -88.229 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -97.965 flat angles P-C4'-P energy: -65.365 tors. eta vs tors. theta energy: -137.248 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1552.496070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.496070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.036570 (E_RNA) where: Base-Base interactions energy: -1063.807 where: short stacking energy: -450.386 Base-Backbone interact. energy: -2.340 local terms energy: -489.889177 where: bonds (distance) C4'-P energy: -91.029 bonds (distance) P-C4' energy: -100.735 flat angles C4'-P-C4' energy: -94.277 flat angles P-C4'-P energy: -63.025 tors. eta vs tors. theta energy: -140.823 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1524.534334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.534334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.231454 (E_RNA) where: Base-Base interactions energy: -1080.759 where: short stacking energy: -435.560 Base-Backbone interact. energy: -2.460 local terms energy: -452.012320 where: bonds (distance) C4'-P energy: -72.264 bonds (distance) P-C4' energy: -83.732 flat angles C4'-P-C4' energy: -97.774 flat angles P-C4'-P energy: -60.481 tors. eta vs tors. theta energy: -137.761 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1387.561650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.561650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.732421 (E_RNA) where: Base-Base interactions energy: -961.567 where: short stacking energy: -395.761 Base-Backbone interact. energy: -1.807 local terms energy: -445.358360 where: bonds (distance) C4'-P energy: -78.421 bonds (distance) P-C4' energy: -92.705 flat angles C4'-P-C4' energy: -91.040 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -122.088 Dist. restrs. and SS energy: 21.171 (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: 235 Temperature: 1.100000 Total energy: -1405.449186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.449186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.235093 (E_RNA) where: Base-Base interactions energy: -966.876 where: short stacking energy: -406.047 Base-Backbone interact. energy: -2.154 local terms energy: -442.205749 where: bonds (distance) C4'-P energy: -84.559 bonds (distance) P-C4' energy: -82.774 flat angles C4'-P-C4' energy: -84.834 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -124.540 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1271.273788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.273788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.953010 (E_RNA) where: Base-Base interactions energy: -887.405 where: short stacking energy: -372.306 Base-Backbone interact. energy: -5.366 local terms energy: -389.182842 where: bonds (distance) C4'-P energy: -82.436 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -87.094 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -113.120 Dist. restrs. and SS energy: 10.679 (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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1122.412056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.842521 (E_RNA) where: Base-Base interactions energy: -797.779 where: short stacking energy: -329.674 Base-Backbone interact. energy: 2.979 local terms energy: -343.042304 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -78.601 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: 15.430 (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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -935.441363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.441363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.187415 (E_RNA) where: Base-Base interactions energy: -633.449 where: short stacking energy: -233.535 Base-Backbone interact. energy: -1.187 local terms energy: -306.551122 where: bonds (distance) C4'-P energy: -85.788 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 5.746 (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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -780.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564006 (E_RNA) where: Base-Base interactions energy: -495.041 where: short stacking energy: -199.897 Base-Backbone interact. energy: 3.583 local terms energy: -298.106691 where: bonds (distance) C4'-P energy: -71.045 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -707.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.640178 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -208.926 Base-Backbone interact. energy: -1.771 local terms energy: -282.743722 where: bonds (distance) C4'-P energy: -76.616 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 17.785 (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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1610.221201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.221201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.469947 (E_RNA) where: Base-Base interactions energy: -1103.125 where: short stacking energy: -463.404 Base-Backbone interact. energy: -1.703 local terms energy: -507.641251 where: bonds (distance) C4'-P energy: -89.880 bonds (distance) P-C4' energy: -84.825 flat angles C4'-P-C4' energy: -110.442 flat angles P-C4'-P energy: -69.851 tors. eta vs tors. theta energy: -152.642 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1566.701070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.701070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.107363 (E_RNA) where: Base-Base interactions energy: -1097.665 where: short stacking energy: -447.266 Base-Backbone interact. energy: 0.235 local terms energy: -471.677256 where: bonds (distance) C4'-P energy: -84.990 bonds (distance) P-C4' energy: -90.894 flat angles C4'-P-C4' energy: -97.038 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -135.536 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1525.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.281313 (E_RNA) where: Base-Base interactions energy: -1048.410 where: short stacking energy: -454.318 Base-Backbone interact. energy: -0.774 local terms energy: -487.097531 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -80.195 flat angles C4'-P-C4' energy: -105.164 flat angles P-C4'-P energy: -62.827 tors. eta vs tors. theta energy: -147.168 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1448.910090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.910090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.157920 (E_RNA) where: Base-Base interactions energy: -1007.838 where: short stacking energy: -447.725 Base-Backbone interact. energy: -1.255 local terms energy: -461.065892 where: bonds (distance) C4'-P energy: -90.857 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -63.137 tors. eta vs tors. theta energy: -122.439 Dist. restrs. and SS energy: 21.248 (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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1412.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.254099 (E_RNA) where: Base-Base interactions energy: -986.359 where: short stacking energy: -417.082 Base-Backbone interact. energy: -2.723 local terms energy: -430.172074 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -99.889 flat angles P-C4'-P energy: -58.954 tors. eta vs tors. theta energy: -134.231 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1245.018793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.018793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.563743 (E_RNA) where: Base-Base interactions energy: -845.560 where: short stacking energy: -338.411 Base-Backbone interact. energy: -0.460 local terms energy: -402.543733 where: bonds (distance) C4'-P energy: -82.167 bonds (distance) P-C4' energy: -83.817 flat angles C4'-P-C4' energy: -90.526 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -91.470 Dist. restrs. and SS energy: 3.545 (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: 236 Temperature: 1.200000 Total energy: -1078.471335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.471335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.076107 (E_RNA) where: Base-Base interactions energy: -708.519 where: short stacking energy: -286.629 Base-Backbone interact. energy: -3.224 local terms energy: -386.332903 where: bonds (distance) C4'-P energy: -90.914 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 19.605 (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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -959.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.007515 (E_RNA) where: Base-Base interactions energy: -618.272 where: short stacking energy: -269.976 Base-Backbone interact. energy: -0.060 local terms energy: -344.676175 where: bonds (distance) C4'-P energy: -81.059 bonds (distance) P-C4' energy: -66.348 flat angles C4'-P-C4' energy: -87.486 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -63.008 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -787.134148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.134148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.067899 (E_RNA) where: Base-Base interactions energy: -504.058 where: short stacking energy: -229.030 Base-Backbone interact. energy: -0.741 local terms energy: -296.268717 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -79.132 flat angles C4'-P-C4' energy: -70.034 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 13.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -712.430768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.622197 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -192.088 Base-Backbone interact. energy: -1.550 local terms energy: -288.824494 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1608.338774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.338774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.431083 (E_RNA) where: Base-Base interactions energy: -1096.060 where: short stacking energy: -454.276 Base-Backbone interact. energy: -2.081 local terms energy: -512.290781 where: bonds (distance) C4'-P energy: -91.933 bonds (distance) P-C4' energy: -100.899 flat angles C4'-P-C4' energy: -104.525 flat angles P-C4'-P energy: -71.309 tors. eta vs tors. theta energy: -143.624 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1540.877906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.877906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.520435 (E_RNA) where: Base-Base interactions energy: -1057.605 where: short stacking energy: -453.226 Base-Backbone interact. energy: -1.185 local terms energy: -490.730935 where: bonds (distance) C4'-P energy: -93.602 bonds (distance) P-C4' energy: -83.926 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -68.367 tors. eta vs tors. theta energy: -144.983 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1546.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.539035 (E_RNA) where: Base-Base interactions energy: -1071.577 where: short stacking energy: -420.797 Base-Backbone interact. energy: -2.228 local terms energy: -475.734141 where: bonds (distance) C4'-P energy: -83.239 bonds (distance) P-C4' energy: -93.316 flat angles C4'-P-C4' energy: -96.914 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -137.542 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1433.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.331685 (E_RNA) where: Base-Base interactions energy: -999.485 where: short stacking energy: -419.393 Base-Backbone interact. energy: 0.338 local terms energy: -455.184522 where: bonds (distance) C4'-P energy: -84.433 bonds (distance) P-C4' energy: -87.141 flat angles C4'-P-C4' energy: -94.750 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -129.783 Dist. restrs. and SS energy: 21.276 (S_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: 237 Temperature: 1.100000 Total energy: -1453.294756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.294756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.619095 (E_RNA) where: Base-Base interactions energy: -1002.383 where: short stacking energy: -420.401 Base-Backbone interact. energy: 0.028 local terms energy: -458.264217 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -78.648 flat angles C4'-P-C4' energy: -101.522 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1261.611304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.611304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.124538 (E_RNA) where: Base-Base interactions energy: -889.138 where: short stacking energy: -346.874 Base-Backbone interact. energy: 2.071 local terms energy: -377.057276 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -83.816 flat angles C4'-P-C4' energy: -80.555 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -90.968 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1104.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.551906 (E_RNA) where: Base-Base interactions energy: -756.913 where: short stacking energy: -309.994 Base-Backbone interact. energy: -1.381 local terms energy: -357.257873 where: bonds (distance) C4'-P energy: -68.363 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -87.632 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -988.315495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.315495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.000147 (E_RNA) where: Base-Base interactions energy: -665.050 where: short stacking energy: -275.574 Base-Backbone interact. energy: 6.612 local terms energy: -336.562583 where: bonds (distance) C4'-P energy: -78.635 bonds (distance) P-C4' energy: -78.035 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -831.220055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.220055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.082223 (E_RNA) where: Base-Base interactions energy: -519.667 where: short stacking energy: -241.566 Base-Backbone interact. energy: 2.511 local terms energy: -322.926999 where: bonds (distance) C4'-P energy: -77.524 bonds (distance) P-C4' energy: -70.684 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -49.576 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 8.862 (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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -688.808791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.808791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.431494 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -193.884 Base-Backbone interact. energy: 1.344 local terms energy: -278.194010 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1605.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.928155 (E_RNA) where: Base-Base interactions energy: -1102.208 where: short stacking energy: -464.401 Base-Backbone interact. energy: -0.226 local terms energy: -504.493733 where: bonds (distance) C4'-P energy: -94.154 bonds (distance) P-C4' energy: -86.455 flat angles C4'-P-C4' energy: -108.057 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -143.915 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1548.717433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.717433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.336299 (E_RNA) where: Base-Base interactions energy: -1098.162 where: short stacking energy: -465.025 Base-Backbone interact. energy: -2.962 local terms energy: -456.212217 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -89.267 flat angles C4'-P-C4' energy: -97.870 flat angles P-C4'-P energy: -55.221 tors. eta vs tors. theta energy: -143.213 Dist. restrs. and SS energy: 8.619 (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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1492.657335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.657335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.856136 (E_RNA) where: Base-Base interactions energy: -1032.845 where: short stacking energy: -429.592 Base-Backbone interact. energy: -0.108 local terms energy: -462.903225 where: bonds (distance) C4'-P energy: -91.796 bonds (distance) P-C4' energy: -88.622 flat angles C4'-P-C4' energy: -88.071 flat angles P-C4'-P energy: -66.899 tors. eta vs tors. theta energy: -127.516 Dist. restrs. and SS energy: 3.199 (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: 238 Temperature: 1.050000 Total energy: -1405.819063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.571861 (E_RNA) where: Base-Base interactions energy: -940.228 where: short stacking energy: -405.283 Base-Backbone interact. energy: -1.777 local terms energy: -480.566833 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -94.728 flat angles C4'-P-C4' energy: -105.397 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -125.223 Dist. restrs. and SS energy: 16.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1455.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.096478 (E_RNA) where: Base-Base interactions energy: -1000.280 where: short stacking energy: -403.094 Base-Backbone interact. energy: -0.605 local terms energy: -460.211212 where: bonds (distance) C4'-P energy: -80.038 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -96.942 flat angles P-C4'-P energy: -73.535 tors. eta vs tors. theta energy: -135.167 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1220.432087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.449125 (E_RNA) where: Base-Base interactions energy: -848.721 where: short stacking energy: -326.613 Base-Backbone interact. energy: -0.116 local terms energy: -375.611738 where: bonds (distance) C4'-P energy: -72.875 bonds (distance) P-C4' energy: -90.583 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -45.891 tors. eta vs tors. theta energy: -91.064 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1104.720921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.720921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.858799 (E_RNA) where: Base-Base interactions energy: -746.677 where: short stacking energy: -304.660 Base-Backbone interact. energy: -1.003 local terms energy: -369.178941 where: bonds (distance) C4'-P energy: -88.053 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -971.246965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.246965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.756974 (E_RNA) where: Base-Base interactions energy: -658.405 where: short stacking energy: -277.676 Base-Backbone interact. energy: -0.272 local terms energy: -320.079978 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -82.636 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -834.226502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.226502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.095329 (E_RNA) where: Base-Base interactions energy: -535.418 where: short stacking energy: -215.714 Base-Backbone interact. energy: 3.437 local terms energy: -311.114562 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -79.074 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -658.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.725721 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -176.016 Base-Backbone interact. energy: -1.529 local terms energy: -268.774978 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 15.312 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1601.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.297223 (E_RNA) where: Base-Base interactions energy: -1105.534 where: short stacking energy: -481.370 Base-Backbone interact. energy: -1.794 local terms energy: -496.968734 where: bonds (distance) C4'-P energy: -83.994 bonds (distance) P-C4' energy: -89.897 flat angles C4'-P-C4' energy: -107.076 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -148.579 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1564.972467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.972467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.382322 (E_RNA) where: Base-Base interactions energy: -1075.896 where: short stacking energy: -449.358 Base-Backbone interact. energy: 1.758 local terms energy: -499.244643 where: bonds (distance) C4'-P energy: -80.015 bonds (distance) P-C4' energy: -86.944 flat angles C4'-P-C4' energy: -109.263 flat angles P-C4'-P energy: -78.882 tors. eta vs tors. theta energy: -144.141 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1505.820619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.820619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.897854 (E_RNA) where: Base-Base interactions energy: -1022.436 where: short stacking energy: -409.021 Base-Backbone interact. energy: -2.646 local terms energy: -482.815267 where: bonds (distance) C4'-P energy: -86.962 bonds (distance) P-C4' energy: -93.724 flat angles C4'-P-C4' energy: -102.986 flat angles P-C4'-P energy: -69.345 tors. eta vs tors. theta energy: -129.799 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1479.893641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.893641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.955169 (E_RNA) where: Base-Base interactions energy: -1017.119 where: short stacking energy: -433.962 Base-Backbone interact. energy: -0.672 local terms energy: -467.163974 where: bonds (distance) C4'-P energy: -84.116 bonds (distance) P-C4' energy: -87.075 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -143.763 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1371.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.623604 (E_RNA) where: Base-Base interactions energy: -951.464 where: short stacking energy: -408.240 Base-Backbone interact. energy: 1.928 local terms energy: -438.086982 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -76.417 flat angles C4'-P-C4' energy: -99.199 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -136.683 Dist. restrs. and SS energy: 16.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1278.598740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.598740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.080141 (E_RNA) where: Base-Base interactions energy: -900.703 where: short stacking energy: -341.163 Base-Backbone interact. energy: -2.881 local terms energy: -376.496014 where: bonds (distance) C4'-P energy: -81.784 bonds (distance) P-C4' energy: -78.317 flat angles C4'-P-C4' energy: -89.343 flat angles P-C4'-P energy: -47.176 tors. eta vs tors. theta energy: -79.877 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1112.190688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.190688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.105520 (E_RNA) where: Base-Base interactions energy: -771.772 where: short stacking energy: -314.812 Base-Backbone interact. energy: 4.972 local terms energy: -364.305485 where: bonds (distance) C4'-P energy: -75.524 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -86.456 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 18.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -918.481477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.481477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.851425 (E_RNA) where: Base-Base interactions energy: -611.559 where: short stacking energy: -257.581 Base-Backbone interact. energy: 4.261 local terms energy: -317.553231 where: bonds (distance) C4'-P energy: -76.862 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -811.164482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.164482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.172003 (E_RNA) where: Base-Base interactions energy: -506.043 where: short stacking energy: -217.043 Base-Backbone interact. energy: -1.550 local terms energy: -308.579139 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -87.187 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 5.008 (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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -695.659031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.659031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.011635 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -175.889 Base-Backbone interact. energy: 0.799 local terms energy: -269.707331 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 13.353 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1622.999321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.999321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.729149 (E_RNA) where: Base-Base interactions energy: -1113.142 where: short stacking energy: -438.010 Base-Backbone interact. energy: -0.719 local terms energy: -511.867735 where: bonds (distance) C4'-P energy: -92.238 bonds (distance) P-C4' energy: -110.198 flat angles C4'-P-C4' energy: -90.784 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -141.365 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1559.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.590419 (E_RNA) where: Base-Base interactions energy: -1070.020 where: short stacking energy: -469.337 Base-Backbone interact. energy: -0.116 local terms energy: -498.454144 where: bonds (distance) C4'-P energy: -95.821 bonds (distance) P-C4' energy: -91.687 flat angles C4'-P-C4' energy: -99.429 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -142.030 Dist. restrs. and SS energy: 9.576 (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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1511.414363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.414363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.521732 (E_RNA) where: Base-Base interactions energy: -1015.236 where: short stacking energy: -412.461 Base-Backbone interact. energy: -2.176 local terms energy: -495.110182 where: bonds (distance) C4'-P energy: -92.490 bonds (distance) P-C4' energy: -100.136 flat angles C4'-P-C4' energy: -104.846 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -126.243 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1476.000573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.000573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.941234 (E_RNA) where: Base-Base interactions energy: -1014.803 where: short stacking energy: -430.884 Base-Backbone interact. energy: -1.520 local terms energy: -465.618110 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -92.321 flat angles C4'-P-C4' energy: -95.393 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -141.887 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1381.643124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.643124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.107317 (E_RNA) where: Base-Base interactions energy: -983.079 where: short stacking energy: -425.788 Base-Backbone interact. energy: -3.876 local terms energy: -418.152320 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -76.106 flat angles C4'-P-C4' energy: -86.498 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -125.188 Dist. restrs. and SS energy: 23.464 (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: 240 Temperature: 1.150000 Total energy: -1290.638869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.638869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.894463 (E_RNA) where: Base-Base interactions energy: -892.836 where: short stacking energy: -337.895 Base-Backbone interact. energy: -3.187 local terms energy: -395.871332 where: bonds (distance) C4'-P energy: -84.411 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -102.332 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1096.113015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.113015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.675805 (E_RNA) where: Base-Base interactions energy: -743.727 where: short stacking energy: -307.510 Base-Backbone interact. energy: -2.259 local terms energy: -362.689647 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -77.055 flat angles C4'-P-C4' energy: -85.603 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -80.601 Dist. restrs. and SS energy: 12.563 (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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1039.143987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.143987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.929162 (E_RNA) where: Base-Base interactions energy: -684.332 where: short stacking energy: -281.028 Base-Backbone interact. energy: -1.282 local terms energy: -360.315407 where: bonds (distance) C4'-P energy: -88.481 bonds (distance) P-C4' energy: -84.447 flat angles C4'-P-C4' energy: -82.242 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -66.275 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -860.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.023580 (E_RNA) where: Base-Base interactions energy: -540.908 where: short stacking energy: -232.395 Base-Backbone interact. energy: -3.335 local terms energy: -318.780951 where: bonds (distance) C4'-P energy: -85.774 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -46.708 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -670.373306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.373306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.263799 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -186.582 Base-Backbone interact. energy: -1.401 local terms energy: -282.324845 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1613.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.078703 (E_RNA) where: Base-Base interactions energy: -1135.420 where: short stacking energy: -462.574 Base-Backbone interact. energy: -1.858 local terms energy: -477.800847 where: bonds (distance) C4'-P energy: -93.905 bonds (distance) P-C4' energy: -85.299 flat angles C4'-P-C4' energy: -100.625 flat angles P-C4'-P energy: -64.122 tors. eta vs tors. theta energy: -133.849 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1550.845923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.707124 (E_RNA) where: Base-Base interactions energy: -1083.628 where: short stacking energy: -452.771 Base-Backbone interact. energy: -1.798 local terms energy: -476.281138 where: bonds (distance) C4'-P energy: -83.079 bonds (distance) P-C4' energy: -86.416 flat angles C4'-P-C4' energy: -97.446 flat angles P-C4'-P energy: -64.305 tors. eta vs tors. theta energy: -145.034 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1483.678672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.678672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.007503 (E_RNA) where: Base-Base interactions energy: -1035.998 where: short stacking energy: -407.638 Base-Backbone interact. energy: -2.162 local terms energy: -446.847679 where: bonds (distance) C4'-P energy: -86.291 bonds (distance) P-C4' energy: -75.474 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -65.242 tors. eta vs tors. theta energy: -121.159 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1470.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.214537 (E_RNA) where: Base-Base interactions energy: -1003.342 where: short stacking energy: -422.442 Base-Backbone interact. energy: -2.264 local terms energy: -469.607858 where: bonds (distance) C4'-P energy: -87.169 bonds (distance) P-C4' energy: -83.232 flat angles C4'-P-C4' energy: -92.561 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -142.780 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1350.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.025466 (E_RNA) where: Base-Base interactions energy: -939.752 where: short stacking energy: -407.178 Base-Backbone interact. energy: -1.830 local terms energy: -424.443596 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -129.762 Dist. restrs. and SS energy: 15.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1310.209665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.209665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.284058 (E_RNA) where: Base-Base interactions energy: -910.553 where: short stacking energy: -385.809 Base-Backbone interact. energy: -1.254 local terms energy: -400.477111 where: bonds (distance) C4'-P energy: -81.168 bonds (distance) P-C4' energy: -79.183 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -62.128 tors. eta vs tors. theta energy: -108.502 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1121.548472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.548472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.606116 (E_RNA) where: Base-Base interactions energy: -754.889 where: short stacking energy: -327.205 Base-Backbone interact. energy: -1.457 local terms energy: -384.260449 where: bonds (distance) C4'-P energy: -79.272 bonds (distance) P-C4' energy: -84.520 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -84.338 Dist. restrs. and SS energy: 19.058 (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: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -988.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.208442 (E_RNA) where: Base-Base interactions energy: -661.115 where: short stacking energy: -264.500 Base-Backbone interact. energy: -4.612 local terms energy: -327.481018 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -91.338 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -861.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.718846 (E_RNA) where: Base-Base interactions energy: -572.832 where: short stacking energy: -243.859 Base-Backbone interact. energy: -3.771 local terms energy: -293.115374 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -673.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.444517 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -175.270 Base-Backbone interact. energy: 0.669 local terms energy: -273.951145 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 18.095 (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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1603.193430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.193430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.675797 (E_RNA) where: Base-Base interactions energy: -1119.083 where: short stacking energy: -480.626 Base-Backbone interact. energy: -1.273 local terms energy: -484.319818 where: bonds (distance) C4'-P energy: -75.062 bonds (distance) P-C4' energy: -105.857 flat angles C4'-P-C4' energy: -97.719 flat angles P-C4'-P energy: -64.298 tors. eta vs tors. theta energy: -141.384 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1569.945464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.945464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.975760 (E_RNA) where: Base-Base interactions energy: -1105.814 where: short stacking energy: -483.989 Base-Backbone interact. energy: 0.490 local terms energy: -473.652038 where: bonds (distance) C4'-P energy: -82.381 bonds (distance) P-C4' energy: -88.872 flat angles C4'-P-C4' energy: -100.852 flat angles P-C4'-P energy: -57.899 tors. eta vs tors. theta energy: -143.648 Dist. restrs. and SS energy: 9.030 (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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1506.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.756421 (E_RNA) where: Base-Base interactions energy: -1053.222 where: short stacking energy: -434.025 Base-Backbone interact. energy: -1.699 local terms energy: -459.835719 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -86.908 flat angles C4'-P-C4' energy: -93.965 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -128.459 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1471.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.379047 (E_RNA) where: Base-Base interactions energy: -1032.503 where: short stacking energy: -439.808 Base-Backbone interact. energy: 0.377 local terms energy: -444.253322 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -95.576 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -133.006 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1383.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.120987 (E_RNA) where: Base-Base interactions energy: -963.595 where: short stacking energy: -417.416 Base-Backbone interact. energy: -1.462 local terms energy: -433.063583 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -96.700 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -129.773 Dist. restrs. and SS energy: 14.533 (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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1333.994586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.994586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.629772 (E_RNA) where: Base-Base interactions energy: -934.703 where: short stacking energy: -364.085 Base-Backbone interact. energy: 0.138 local terms energy: -401.064376 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -86.356 flat angles C4'-P-C4' energy: -82.815 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -106.948 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1123.917628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.917628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.844344 (E_RNA) where: Base-Base interactions energy: -766.886 where: short stacking energy: -311.838 Base-Backbone interact. energy: -1.371 local terms energy: -368.587125 where: bonds (distance) C4'-P energy: -73.263 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: 12.927 (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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -998.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.328026 (E_RNA) where: Base-Base interactions energy: -658.555 where: short stacking energy: -271.115 Base-Backbone interact. energy: 0.909 local terms energy: -342.681715 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -90.873 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -827.746576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.746576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.995281 (E_RNA) where: Base-Base interactions energy: -529.182 where: short stacking energy: -240.959 Base-Backbone interact. energy: -1.626 local terms energy: -302.186413 where: bonds (distance) C4'-P energy: -62.761 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -76.775 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -43.467 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -632.748342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.748342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022037 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -184.322 Base-Backbone interact. energy: 3.062 local terms energy: -249.816581 where: bonds (distance) C4'-P energy: -76.932 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 18.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1596.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.156501 (E_RNA) where: Base-Base interactions energy: -1083.885 where: short stacking energy: -462.953 Base-Backbone interact. energy: -0.059 local terms energy: -514.212237 where: bonds (distance) C4'-P energy: -91.526 bonds (distance) P-C4' energy: -93.383 flat angles C4'-P-C4' energy: -103.021 flat angles P-C4'-P energy: -75.536 tors. eta vs tors. theta energy: -150.746 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1568.392575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.392575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.907532 (E_RNA) where: Base-Base interactions energy: -1091.117 where: short stacking energy: -464.957 Base-Backbone interact. energy: -1.268 local terms energy: -487.523065 where: bonds (distance) C4'-P energy: -88.134 bonds (distance) P-C4' energy: -81.431 flat angles C4'-P-C4' energy: -100.727 flat angles P-C4'-P energy: -68.557 tors. eta vs tors. theta energy: -148.674 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1501.392609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.392609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.681395 (E_RNA) where: Base-Base interactions energy: -1060.976 where: short stacking energy: -437.059 Base-Backbone interact. energy: -3.242 local terms energy: -445.463584 where: bonds (distance) C4'-P energy: -72.453 bonds (distance) P-C4' energy: -79.097 flat angles C4'-P-C4' energy: -99.003 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -129.682 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1481.523669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.523669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.738152 (E_RNA) where: Base-Base interactions energy: -1015.780 where: short stacking energy: -417.723 Base-Backbone interact. energy: 0.152 local terms energy: -474.110192 where: bonds (distance) C4'-P energy: -91.958 bonds (distance) P-C4' energy: -88.587 flat angles C4'-P-C4' energy: -94.860 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -142.900 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1380.638738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.638738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.676046 (E_RNA) where: Base-Base interactions energy: -960.706 where: short stacking energy: -395.283 Base-Backbone interact. energy: -1.848 local terms energy: -431.121951 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -100.547 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -128.451 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1327.213805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.213805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.948069 (E_RNA) where: Base-Base interactions energy: -907.047 where: short stacking energy: -367.910 Base-Backbone interact. energy: 2.138 local terms energy: -426.039672 where: bonds (distance) C4'-P energy: -86.903 bonds (distance) P-C4' energy: -90.882 flat angles C4'-P-C4' energy: -91.544 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -103.109 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1158.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.039544 (E_RNA) where: Base-Base interactions energy: -777.975 where: short stacking energy: -310.300 Base-Backbone interact. energy: -1.172 local terms energy: -394.892653 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -92.255 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: 15.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -977.623181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.623181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.830889 (E_RNA) where: Base-Base interactions energy: -659.739 where: short stacking energy: -262.137 Base-Backbone interact. energy: -0.649 local terms energy: -321.442760 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -840.281489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.281489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.203673 (E_RNA) where: Base-Base interactions energy: -545.285 where: short stacking energy: -243.866 Base-Backbone interact. energy: -1.320 local terms energy: -304.598087 where: bonds (distance) C4'-P energy: -74.767 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -67.223 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -734.974566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.974566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.997377 (E_RNA) where: Base-Base interactions energy: -458.436 where: short stacking energy: -209.836 Base-Backbone interact. energy: -1.839 local terms energy: -284.722227 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -83.498 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1569.176889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.176889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.515082 (E_RNA) where: Base-Base interactions energy: -1094.674 where: short stacking energy: -456.428 Base-Backbone interact. energy: 2.655 local terms energy: -485.496506 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -94.869 flat angles C4'-P-C4' energy: -98.016 flat angles P-C4'-P energy: -69.719 tors. eta vs tors. theta energy: -136.229 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1552.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.233461 (E_RNA) where: Base-Base interactions energy: -1053.602 where: short stacking energy: -441.514 Base-Backbone interact. energy: -1.230 local terms energy: -499.400680 where: bonds (distance) C4'-P energy: -85.742 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -103.298 flat angles P-C4'-P energy: -76.320 tors. eta vs tors. theta energy: -141.542 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1492.913178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.913178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.992810 (E_RNA) where: Base-Base interactions energy: -1069.857 where: short stacking energy: -423.137 Base-Backbone interact. energy: -4.102 local terms energy: -426.033167 where: bonds (distance) C4'-P energy: -77.076 bonds (distance) P-C4' energy: -74.416 flat angles C4'-P-C4' energy: -91.260 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -122.302 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1491.913139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.913139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.484148 (E_RNA) where: Base-Base interactions energy: -1037.707 where: short stacking energy: -446.060 Base-Backbone interact. energy: -3.416 local terms energy: -458.360665 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -77.817 flat angles C4'-P-C4' energy: -96.734 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -147.682 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1360.431153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.431153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.119875 (E_RNA) where: Base-Base interactions energy: -941.669 where: short stacking energy: -399.697 Base-Backbone interact. energy: 0.195 local terms energy: -424.645908 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -73.663 flat angles C4'-P-C4' energy: -93.701 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -114.009 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1313.339679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.339679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.229090 (E_RNA) where: Base-Base interactions energy: -890.362 where: short stacking energy: -382.375 Base-Backbone interact. energy: -1.351 local terms energy: -435.516030 where: bonds (distance) C4'-P energy: -86.260 bonds (distance) P-C4' energy: -82.571 flat angles C4'-P-C4' energy: -93.040 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -120.073 Dist. restrs. and SS energy: 13.889 (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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1130.904779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.904779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.047291 (E_RNA) where: Base-Base interactions energy: -772.034 where: short stacking energy: -331.118 Base-Backbone interact. energy: -3.398 local terms energy: -367.615366 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -46.962 tors. eta vs tors. theta energy: -89.856 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1013.338080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.338080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.791995 (E_RNA) where: Base-Base interactions energy: -676.132 where: short stacking energy: -289.115 Base-Backbone interact. energy: 3.625 local terms energy: -345.285918 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -801.818176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.818176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.754513 (E_RNA) where: Base-Base interactions energy: -514.289 where: short stacking energy: -213.548 Base-Backbone interact. energy: 5.057 local terms energy: -302.522077 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -76.966 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 9.936 (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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -834.199368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.199368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.571147 (E_RNA) where: Base-Base interactions energy: -523.708 where: short stacking energy: -240.399 Base-Backbone interact. energy: -1.240 local terms energy: -327.623399 where: bonds (distance) C4'-P energy: -80.619 bonds (distance) P-C4' energy: -79.864 flat angles C4'-P-C4' energy: -77.638 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1608.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.424618 (E_RNA) where: Base-Base interactions energy: -1114.578 where: short stacking energy: -478.390 Base-Backbone interact. energy: 0.386 local terms energy: -503.232522 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -91.799 flat angles C4'-P-C4' energy: -110.186 flat angles P-C4'-P energy: -71.371 tors. eta vs tors. theta energy: -141.350 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1612.619055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.619055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.348502 (E_RNA) where: Base-Base interactions energy: -1119.269 where: short stacking energy: -479.028 Base-Backbone interact. energy: -2.179 local terms energy: -493.900032 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -93.348 flat angles C4'-P-C4' energy: -111.089 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -145.870 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1515.267018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.267018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.877215 (E_RNA) where: Base-Base interactions energy: -1054.934 where: short stacking energy: -436.454 Base-Backbone interact. energy: -1.895 local terms energy: -468.048595 where: bonds (distance) C4'-P energy: -89.274 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -132.665 Dist. restrs. and SS energy: 9.610 (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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1473.424583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.424583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.816759 (E_RNA) where: Base-Base interactions energy: -1017.636 where: short stacking energy: -422.624 Base-Backbone interact. energy: -1.830 local terms energy: -459.349824 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -79.025 flat angles C4'-P-C4' energy: -98.957 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -137.783 Dist. restrs. and SS energy: 5.392 (S_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: 245 Temperature: 1.100000 Total energy: -1339.506010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.506010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.892249 (E_RNA) where: Base-Base interactions energy: -940.983 where: short stacking energy: -389.281 Base-Backbone interact. energy: -1.321 local terms energy: -399.587851 where: bonds (distance) C4'-P energy: -76.285 bonds (distance) P-C4' energy: -96.786 flat angles C4'-P-C4' energy: -76.419 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -92.224 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1294.769039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.769039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.477986 (E_RNA) where: Base-Base interactions energy: -921.936 where: short stacking energy: -392.919 Base-Backbone interact. energy: 1.760 local terms energy: -390.302164 where: bonds (distance) C4'-P energy: -75.537 bonds (distance) P-C4' energy: -71.707 flat angles C4'-P-C4' energy: -98.016 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -107.296 Dist. restrs. and SS energy: 15.709 (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: 245 Temperature: 1.200000 Total energy: -1173.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.262277 (E_RNA) where: Base-Base interactions energy: -783.392 where: short stacking energy: -328.723 Base-Backbone interact. energy: -1.719 local terms energy: -403.151195 where: bonds (distance) C4'-P energy: -91.085 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -82.676 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1013.929898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.929898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.107758 (E_RNA) where: Base-Base interactions energy: -675.581 where: short stacking energy: -275.424 Base-Backbone interact. energy: -1.889 local terms energy: -342.638037 where: bonds (distance) C4'-P energy: -88.113 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -82.345 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -759.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.361155 (E_RNA) where: Base-Base interactions energy: -482.986 where: short stacking energy: -201.715 Base-Backbone interact. energy: 1.240 local terms energy: -284.614719 where: bonds (distance) C4'-P energy: -71.407 bonds (distance) P-C4' energy: -84.260 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -22.664 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -811.931918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.931918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.668998 (E_RNA) where: Base-Base interactions energy: -524.818 where: short stacking energy: -223.752 Base-Backbone interact. energy: 4.002 local terms energy: -304.852969 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -84.501 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 13.737 (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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1612.863564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.863564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.898223 (E_RNA) where: Base-Base interactions energy: -1127.507 where: short stacking energy: -485.807 Base-Backbone interact. energy: -1.394 local terms energy: -485.996418 where: bonds (distance) C4'-P energy: -91.310 bonds (distance) P-C4' energy: -85.049 flat angles C4'-P-C4' energy: -107.572 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -143.511 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1550.236895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.236895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.869484 (E_RNA) where: Base-Base interactions energy: -1077.268 where: short stacking energy: -459.070 Base-Backbone interact. energy: -2.055 local terms energy: -479.546384 where: bonds (distance) C4'-P energy: -82.992 bonds (distance) P-C4' energy: -94.278 flat angles C4'-P-C4' energy: -101.704 flat angles P-C4'-P energy: -66.058 tors. eta vs tors. theta energy: -134.514 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1493.656130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.656130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.826801 (E_RNA) where: Base-Base interactions energy: -1050.701 where: short stacking energy: -426.907 Base-Backbone interact. energy: -2.666 local terms energy: -452.459407 where: bonds (distance) C4'-P energy: -80.107 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -97.274 flat angles P-C4'-P energy: -59.486 tors. eta vs tors. theta energy: -128.673 Dist. restrs. and SS energy: 12.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1468.854535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.854535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.120256 (E_RNA) where: Base-Base interactions energy: -1012.632 where: short stacking energy: -415.997 Base-Backbone interact. energy: -2.076 local terms energy: -461.411881 where: bonds (distance) C4'-P energy: -79.447 bonds (distance) P-C4' energy: -93.721 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -127.985 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1381.316970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.316970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.046059 (E_RNA) where: Base-Base interactions energy: -939.299 where: short stacking energy: -411.528 Base-Backbone interact. energy: -1.597 local terms energy: -454.149851 where: bonds (distance) C4'-P energy: -92.708 bonds (distance) P-C4' energy: -90.649 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 13.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1319.376606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.376606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.396658 (E_RNA) where: Base-Base interactions energy: -919.869 where: short stacking energy: -367.633 Base-Backbone interact. energy: 0.967 local terms energy: -403.494315 where: bonds (distance) C4'-P energy: -82.527 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -109.702 Dist. restrs. and SS energy: 3.020 (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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1150.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.744756 (E_RNA) where: Base-Base interactions energy: -778.694 where: short stacking energy: -333.461 Base-Backbone interact. energy: -3.182 local terms energy: -381.868595 where: bonds (distance) C4'-P energy: -85.545 bonds (distance) P-C4' energy: -81.289 flat angles C4'-P-C4' energy: -88.521 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: 12.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1071.967187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.967187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.703804 (E_RNA) where: Base-Base interactions energy: -733.578 where: short stacking energy: -292.801 Base-Backbone interact. energy: 8.095 local terms energy: -354.221465 where: bonds (distance) C4'-P energy: -79.373 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -62.005 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -809.121296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.121296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.932900 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -223.515 Base-Backbone interact. energy: 2.930 local terms energy: -309.434715 where: bonds (distance) C4'-P energy: -75.798 bonds (distance) P-C4' energy: -74.359 flat angles C4'-P-C4' energy: -76.037 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 10.812 (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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -669.087069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.087069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.688663 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.858 local terms energy: -280.752116 where: bonds (distance) C4'-P energy: -81.686 bonds (distance) P-C4' energy: -86.953 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1602.292943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.731954 (E_RNA) where: Base-Base interactions energy: -1105.163 where: short stacking energy: -450.559 Base-Backbone interact. energy: -1.119 local terms energy: -499.450709 where: bonds (distance) C4'-P energy: -90.711 bonds (distance) P-C4' energy: -97.642 flat angles C4'-P-C4' energy: -101.706 flat angles P-C4'-P energy: -70.150 tors. eta vs tors. theta energy: -139.242 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1569.035392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.035392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.038899 (E_RNA) where: Base-Base interactions energy: -1085.215 where: short stacking energy: -475.063 Base-Backbone interact. energy: 0.448 local terms energy: -495.272516 where: bonds (distance) C4'-P energy: -97.353 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -110.339 flat angles P-C4'-P energy: -63.432 tors. eta vs tors. theta energy: -146.128 Dist. restrs. and SS energy: 11.004 (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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1507.211696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.211696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.841597 (E_RNA) where: Base-Base interactions energy: -1061.000 where: short stacking energy: -430.626 Base-Backbone interact. energy: -2.458 local terms energy: -460.384020 where: bonds (distance) C4'-P energy: -88.078 bonds (distance) P-C4' energy: -84.371 flat angles C4'-P-C4' energy: -102.815 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -124.111 Dist. restrs. and SS energy: 16.630 (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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1477.170651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.170651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.754827 (E_RNA) where: Base-Base interactions energy: -1026.567 where: short stacking energy: -431.896 Base-Backbone interact. energy: -1.316 local terms energy: -456.872107 where: bonds (distance) C4'-P energy: -88.290 bonds (distance) P-C4' energy: -84.308 flat angles C4'-P-C4' energy: -92.585 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -132.915 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1357.670215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.670215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.829460 (E_RNA) where: Base-Base interactions energy: -928.199 where: short stacking energy: -399.751 Base-Backbone interact. energy: -1.587 local terms energy: -439.044007 where: bonds (distance) C4'-P energy: -85.182 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -90.154 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -124.172 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1307.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.200797 (E_RNA) where: Base-Base interactions energy: -912.107 where: short stacking energy: -380.249 Base-Backbone interact. energy: -2.161 local terms energy: -399.932991 where: bonds (distance) C4'-P energy: -72.856 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -81.630 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -109.261 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1111.340684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.340684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.083285 (E_RNA) where: Base-Base interactions energy: -757.035 where: short stacking energy: -328.279 Base-Backbone interact. energy: -0.476 local terms energy: -372.572485 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: 18.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1122.796438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.796438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.398908 (E_RNA) where: Base-Base interactions energy: -748.993 where: short stacking energy: -292.615 Base-Backbone interact. energy: -3.338 local terms energy: -375.067876 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -81.642 flat angles C4'-P-C4' energy: -94.028 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -813.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.196459 (E_RNA) where: Base-Base interactions energy: -546.487 where: short stacking energy: -212.900 Base-Backbone interact. energy: -1.019 local terms energy: -277.689733 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -84.018 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 11.475 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -705.881823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.881823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.724370 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -188.041 Base-Backbone interact. energy: 1.269 local terms energy: -276.876823 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -78.874 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 14.843 (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: 248 Temperature: 0.900000 Total energy: -1607.279777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.279777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.676689 (E_RNA) where: Base-Base interactions energy: -1103.394 where: short stacking energy: -483.578 Base-Backbone interact. energy: -2.053 local terms energy: -511.230596 where: bonds (distance) C4'-P energy: -92.631 bonds (distance) P-C4' energy: -99.615 flat angles C4'-P-C4' energy: -104.908 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -148.640 Dist. restrs. and SS energy: 9.397 (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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1586.110450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.110450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.141763 (E_RNA) where: Base-Base interactions energy: -1086.944 where: short stacking energy: -444.230 Base-Backbone interact. energy: 0.447 local terms energy: -501.645070 where: bonds (distance) C4'-P energy: -90.223 bonds (distance) P-C4' energy: -93.763 flat angles C4'-P-C4' energy: -102.545 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -147.172 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1497.232061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.232061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.811698 (E_RNA) where: Base-Base interactions energy: -1031.176 where: short stacking energy: -429.972 Base-Backbone interact. energy: -1.781 local terms energy: -470.854506 where: bonds (distance) C4'-P energy: -86.042 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -99.699 flat angles P-C4'-P energy: -71.514 tors. eta vs tors. theta energy: -136.638 Dist. restrs. and SS energy: 6.580 (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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1466.695904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.695904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.348486 (E_RNA) where: Base-Base interactions energy: -1013.624 where: short stacking energy: -401.307 Base-Backbone interact. energy: -1.255 local terms energy: -466.469342 where: bonds (distance) C4'-P energy: -92.411 bonds (distance) P-C4' energy: -83.503 flat angles C4'-P-C4' energy: -95.165 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -128.507 Dist. restrs. and SS energy: 14.653 (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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1375.501014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.501014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.941288 (E_RNA) where: Base-Base interactions energy: -943.092 where: short stacking energy: -378.414 Base-Backbone interact. energy: 0.160 local terms energy: -442.008418 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -97.937 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -125.885 Dist. restrs. and SS energy: 9.440 (S_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: 248 Temperature: 1.150000 Total energy: -1320.654057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.654057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.262609 (E_RNA) where: Base-Base interactions energy: -915.913 where: short stacking energy: -361.917 Base-Backbone interact. energy: 4.575 local terms energy: -411.924626 where: bonds (distance) C4'-P energy: -85.400 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -101.224 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1108.466132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.466132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.477789 (E_RNA) where: Base-Base interactions energy: -747.838 where: short stacking energy: -309.740 Base-Backbone interact. energy: -2.493 local terms energy: -362.146653 where: bonds (distance) C4'-P energy: -80.986 bonds (distance) P-C4' energy: -72.478 flat angles C4'-P-C4' energy: -86.646 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 4.012 (S_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: -1040.544696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.544696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.418667 (E_RNA) where: Base-Base interactions energy: -716.196 where: short stacking energy: -280.715 Base-Backbone interact. energy: -3.099 local terms energy: -335.123078 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -83.326 flat angles C4'-P-C4' energy: -85.007 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -76.585 Dist. restrs. and SS energy: 13.874 (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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -741.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.926053 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -176.810 Base-Backbone interact. energy: 2.709 local terms energy: -280.171396 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -84.223 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -670.888501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.249570 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.013 local terms energy: -291.802786 where: bonds (distance) C4'-P energy: -76.221 bonds (distance) P-C4' energy: -85.808 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 6.361 (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: 249 Temperature: 0.900000 Total energy: -1589.909112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.909112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.372159 (E_RNA) where: Base-Base interactions energy: -1100.210 where: short stacking energy: -459.839 Base-Backbone interact. energy: -1.649 local terms energy: -496.512842 where: bonds (distance) C4'-P energy: -78.634 bonds (distance) P-C4' energy: -97.999 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -69.043 tors. eta vs tors. theta energy: -147.857 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1581.394971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.394971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.526048 (E_RNA) where: Base-Base interactions energy: -1102.285 where: short stacking energy: -449.940 Base-Backbone interact. energy: 0.411 local terms energy: -480.652167 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -90.479 flat angles C4'-P-C4' energy: -101.536 flat angles P-C4'-P energy: -68.375 tors. eta vs tors. theta energy: -143.087 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1491.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.965521 (E_RNA) where: Base-Base interactions energy: -1020.645 where: short stacking energy: -420.246 Base-Backbone interact. energy: 0.927 local terms energy: -478.247238 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -86.578 flat angles C4'-P-C4' energy: -91.645 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -145.073 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1486.845204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.845204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.989808 (E_RNA) where: Base-Base interactions energy: -1046.193 where: short stacking energy: -435.390 Base-Backbone interact. energy: -1.519 local terms energy: -446.277766 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -77.997 flat angles C4'-P-C4' energy: -101.799 flat angles P-C4'-P energy: -65.566 tors. eta vs tors. theta energy: -137.299 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1372.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.197762 (E_RNA) where: Base-Base interactions energy: -958.179 where: short stacking energy: -388.367 Base-Backbone interact. energy: -1.971 local terms energy: -419.048328 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -93.207 flat angles P-C4'-P energy: -57.107 tors. eta vs tors. theta energy: -121.010 Dist. restrs. and SS energy: 7.189 (S_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: 249 Temperature: 1.150000 Total energy: -1327.859055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.859055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.428130 (E_RNA) where: Base-Base interactions energy: -915.697 where: short stacking energy: -359.495 Base-Backbone interact. energy: -1.082 local terms energy: -413.649238 where: bonds (distance) C4'-P energy: -82.629 bonds (distance) P-C4' energy: -89.290 flat angles C4'-P-C4' energy: -78.887 flat angles P-C4'-P energy: -53.939 tors. eta vs tors. theta energy: -108.904 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1094.499342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.689450 (E_RNA) where: Base-Base interactions energy: -744.189 where: short stacking energy: -294.662 Base-Backbone interact. energy: -0.595 local terms energy: -360.904952 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 11.190 (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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1004.988105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.988105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.354962 (E_RNA) where: Base-Base interactions energy: -701.401 where: short stacking energy: -295.922 Base-Backbone interact. energy: -4.589 local terms energy: -320.364171 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -71.731 Dist. restrs. and SS energy: 21.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -786.643854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.643854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.561665 (E_RNA) where: Base-Base interactions energy: -498.882 where: short stacking energy: -226.116 Base-Backbone interact. energy: 1.990 local terms energy: -299.670515 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -80.923 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -700.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.631879 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -207.013 Base-Backbone interact. energy: 0.697 local terms energy: -291.617357 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1605.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.585660 (E_RNA) where: Base-Base interactions energy: -1125.410 where: short stacking energy: -490.461 Base-Backbone interact. energy: -0.937 local terms energy: -489.238366 where: bonds (distance) C4'-P energy: -89.022 bonds (distance) P-C4' energy: -80.636 flat angles C4'-P-C4' energy: -105.426 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -144.462 Dist. restrs. and SS energy: 9.909 (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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1561.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.822882 (E_RNA) where: Base-Base interactions energy: -1070.660 where: short stacking energy: -454.272 Base-Backbone interact. energy: -2.223 local terms energy: -489.939650 where: bonds (distance) C4'-P energy: -87.029 bonds (distance) P-C4' energy: -78.281 flat angles C4'-P-C4' energy: -113.213 flat angles P-C4'-P energy: -66.815 tors. eta vs tors. theta energy: -144.601 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1501.212820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.212820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.789757 (E_RNA) where: Base-Base interactions energy: -1050.206 where: short stacking energy: -434.623 Base-Backbone interact. energy: -0.102 local terms energy: -453.481089 where: bonds (distance) C4'-P energy: -91.502 bonds (distance) P-C4' energy: -70.751 flat angles C4'-P-C4' energy: -97.121 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -123.337 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1485.723330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.723330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.697406 (E_RNA) where: Base-Base interactions energy: -1019.048 where: short stacking energy: -428.116 Base-Backbone interact. energy: 0.659 local terms energy: -472.308612 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -88.286 flat angles C4'-P-C4' energy: -99.665 flat angles P-C4'-P energy: -66.103 tors. eta vs tors. theta energy: -135.704 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1360.811903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.811903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.042919 (E_RNA) where: Base-Base interactions energy: -933.564 where: short stacking energy: -409.125 Base-Backbone interact. energy: 4.620 local terms energy: -444.099152 where: bonds (distance) C4'-P energy: -85.960 bonds (distance) P-C4' energy: -79.507 flat angles C4'-P-C4' energy: -89.916 flat angles P-C4'-P energy: -61.927 tors. eta vs tors. theta energy: -126.789 Dist. restrs. and SS energy: 12.231 (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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1327.645179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.645179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.773706 (E_RNA) where: Base-Base interactions energy: -927.941 where: short stacking energy: -381.848 Base-Backbone interact. energy: 0.607 local terms energy: -403.439660 where: bonds (distance) C4'-P energy: -83.488 bonds (distance) P-C4' energy: -81.382 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -56.833 tors. eta vs tors. theta energy: -100.580 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1049.493902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.493902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.273088 (E_RNA) where: Base-Base interactions energy: -702.134 where: short stacking energy: -286.634 Base-Backbone interact. energy: -1.484 local terms energy: -352.654448 where: bonds (distance) C4'-P energy: -87.266 bonds (distance) P-C4' energy: -77.618 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -54.081 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1040.693773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.693773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.556140 (E_RNA) where: Base-Base interactions energy: -689.784 where: short stacking energy: -317.588 Base-Backbone interact. energy: 4.931 local terms energy: -368.702964 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -82.506 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -725.891839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.891839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.129799 (E_RNA) where: Base-Base interactions energy: -466.066 where: short stacking energy: -188.537 Base-Backbone interact. energy: -1.191 local terms energy: -269.873250 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -78.321 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -754.879469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.879469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.327786 (E_RNA) where: Base-Base interactions energy: -506.913 where: short stacking energy: -186.470 Base-Backbone interact. energy: 6.285 local terms energy: -271.699855 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -83.828 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -55.170 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 17.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1595.760696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.760696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.178987 (E_RNA) where: Base-Base interactions energy: -1115.073 where: short stacking energy: -467.879 Base-Backbone interact. energy: -0.700 local terms energy: -488.405216 where: bonds (distance) C4'-P energy: -80.133 bonds (distance) P-C4' energy: -99.737 flat angles C4'-P-C4' energy: -102.064 flat angles P-C4'-P energy: -67.199 tors. eta vs tors. theta energy: -139.272 Dist. restrs. and SS energy: 8.418 (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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1555.588822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.588822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.884696 (E_RNA) where: Base-Base interactions energy: -1066.264 where: short stacking energy: -454.087 Base-Backbone interact. energy: -2.827 local terms energy: -489.794413 where: bonds (distance) C4'-P energy: -89.623 bonds (distance) P-C4' energy: -89.139 flat angles C4'-P-C4' energy: -100.205 flat angles P-C4'-P energy: -71.300 tors. eta vs tors. theta energy: -139.528 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1528.170565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.170565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.531186 (E_RNA) where: Base-Base interactions energy: -1066.966 where: short stacking energy: -436.832 Base-Backbone interact. energy: -0.297 local terms energy: -473.268042 where: bonds (distance) C4'-P energy: -83.388 bonds (distance) P-C4' energy: -88.776 flat angles C4'-P-C4' energy: -103.329 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -132.732 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1456.580866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.580866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.224177 (E_RNA) where: Base-Base interactions energy: -993.117 where: short stacking energy: -418.952 Base-Backbone interact. energy: -1.232 local terms energy: -472.875716 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -87.659 flat angles C4'-P-C4' energy: -114.641 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -127.040 Dist. restrs. and SS energy: 10.643 (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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1342.272559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.272559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.088580 (E_RNA) where: Base-Base interactions energy: -916.033 where: short stacking energy: -379.350 Base-Backbone interact. energy: -1.777 local terms energy: -430.279186 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -86.574 flat angles C4'-P-C4' energy: -97.237 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -112.829 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1338.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.319044 (E_RNA) where: Base-Base interactions energy: -944.310 where: short stacking energy: -375.079 Base-Backbone interact. energy: -0.281 local terms energy: -394.728365 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -101.243 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1101.286839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.286839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.248555 (E_RNA) where: Base-Base interactions energy: -730.717 where: short stacking energy: -284.854 Base-Backbone interact. energy: -0.278 local terms energy: -376.253746 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -74.527 flat angles C4'-P-C4' energy: -87.620 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1069.857103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.857103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.745112 (E_RNA) where: Base-Base interactions energy: -739.683 where: short stacking energy: -290.356 Base-Backbone interact. energy: -0.591 local terms energy: -341.470828 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -79.465 flat angles P-C4'-P energy: -54.915 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 11.888 (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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -723.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.725313 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.225 local terms energy: -276.173882 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -796.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.930927 (E_RNA) where: Base-Base interactions energy: -524.699 where: short stacking energy: -224.232 Base-Backbone interact. energy: -1.851 local terms energy: -288.381193 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1609.603595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.791084 (E_RNA) where: Base-Base interactions energy: -1123.822 where: short stacking energy: -468.177 Base-Backbone interact. energy: -1.339 local terms energy: -495.629438 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -113.158 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -136.133 Dist. restrs. and SS energy: 11.187 (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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1559.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.870672 (E_RNA) where: Base-Base interactions energy: -1063.231 where: short stacking energy: -434.723 Base-Backbone interact. energy: -2.302 local terms energy: -496.337608 where: bonds (distance) C4'-P energy: -93.460 bonds (distance) P-C4' energy: -81.934 flat angles C4'-P-C4' energy: -107.390 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -141.494 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1509.427804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.427804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.083612 (E_RNA) where: Base-Base interactions energy: -1052.129 where: short stacking energy: -414.424 Base-Backbone interact. energy: -4.950 local terms energy: -464.004341 where: bonds (distance) C4'-P energy: -75.785 bonds (distance) P-C4' energy: -90.512 flat angles C4'-P-C4' energy: -102.764 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -129.660 Dist. restrs. and SS energy: 11.656 (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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1407.345987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.345987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.465832 (E_RNA) where: Base-Base interactions energy: -961.833 where: short stacking energy: -397.708 Base-Backbone interact. energy: 0.809 local terms energy: -452.441338 where: bonds (distance) C4'-P energy: -80.634 bonds (distance) P-C4' energy: -92.871 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -64.923 tors. eta vs tors. theta energy: -123.704 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1334.847429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.847429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.686956 (E_RNA) where: Base-Base interactions energy: -909.436 where: short stacking energy: -398.364 Base-Backbone interact. energy: 3.966 local terms energy: -438.216582 where: bonds (distance) C4'-P energy: -75.820 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -99.575 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -123.891 Dist. restrs. and SS energy: 8.840 (S_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: 252 Temperature: 1.150000 Total energy: -1358.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.016376 (E_RNA) where: Base-Base interactions energy: -970.470 where: short stacking energy: -390.157 Base-Backbone interact. energy: 1.112 local terms energy: -392.658095 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -89.093 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -103.370 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1098.361186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.361186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.599865 (E_RNA) where: Base-Base interactions energy: -765.977 where: short stacking energy: -284.975 Base-Backbone interact. energy: -2.514 local terms energy: -334.109396 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -79.720 flat angles C4'-P-C4' energy: -85.479 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 4.239 (S_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: -991.638825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.638825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.762707 (E_RNA) where: Base-Base interactions energy: -677.986 where: short stacking energy: -289.184 Base-Backbone interact. energy: 1.256 local terms energy: -326.032651 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -773.031881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.031881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.653077 (E_RNA) where: Base-Base interactions energy: -472.257 where: short stacking energy: -175.747 Base-Backbone interact. energy: -2.504 local terms energy: -313.892150 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -52.437 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 15.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -673.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.752166 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -180.690 Base-Backbone interact. energy: 4.252 local terms energy: -267.701450 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -69.319 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -51.610 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1603.999309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.999309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.166838 (E_RNA) where: Base-Base interactions energy: -1110.127 where: short stacking energy: -460.608 Base-Backbone interact. energy: -1.001 local terms energy: -503.038729 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -93.927 flat angles C4'-P-C4' energy: -105.373 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -143.492 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1553.915732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.915732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.386686 (E_RNA) where: Base-Base interactions energy: -1066.693 where: short stacking energy: -462.341 Base-Backbone interact. energy: -1.277 local terms energy: -489.416584 where: bonds (distance) C4'-P energy: -87.612 bonds (distance) P-C4' energy: -78.940 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -76.280 tors. eta vs tors. theta energy: -143.844 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1515.966777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.966777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.544463 (E_RNA) where: Base-Base interactions energy: -1057.782 where: short stacking energy: -446.063 Base-Backbone interact. energy: -0.719 local terms energy: -468.044003 where: bonds (distance) C4'-P energy: -93.791 bonds (distance) P-C4' energy: -86.317 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -54.698 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: 10.578 (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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1438.021326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.021326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.539345 (E_RNA) where: Base-Base interactions energy: -990.174 where: short stacking energy: -408.007 Base-Backbone interact. energy: -1.338 local terms energy: -457.027654 where: bonds (distance) C4'-P energy: -82.449 bonds (distance) P-C4' energy: -84.492 flat angles C4'-P-C4' energy: -91.353 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -136.090 Dist. restrs. and SS energy: 10.518 (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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1323.681620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.681620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.216348 (E_RNA) where: Base-Base interactions energy: -919.873 where: short stacking energy: -385.278 Base-Backbone interact. energy: -1.200 local terms energy: -418.143959 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -80.629 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -127.134 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1309.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.230183 (E_RNA) where: Base-Base interactions energy: -932.259 where: short stacking energy: -368.089 Base-Backbone interact. energy: 1.984 local terms energy: -381.955041 where: bonds (distance) C4'-P energy: -78.028 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -98.289 flat angles P-C4'-P energy: -44.263 tors. eta vs tors. theta energy: -95.774 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: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1138.860703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.860703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.384137 (E_RNA) where: Base-Base interactions energy: -757.097 where: short stacking energy: -324.799 Base-Backbone interact. energy: -1.215 local terms energy: -388.071647 where: bonds (distance) C4'-P energy: -90.401 bonds (distance) P-C4' energy: -77.824 flat angles C4'-P-C4' energy: -86.669 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: 7.523 (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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -967.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.205829 (E_RNA) where: Base-Base interactions energy: -637.896 where: short stacking energy: -265.247 Base-Backbone interact. energy: -0.127 local terms energy: -341.183181 where: bonds (distance) C4'-P energy: -84.180 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -78.312 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -841.013558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.013558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.248331 (E_RNA) where: Base-Base interactions energy: -560.819 where: short stacking energy: -226.011 Base-Backbone interact. energy: -2.844 local terms energy: -286.585041 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -674.054751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.054751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.435992 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.494 local terms energy: -292.978482 where: bonds (distance) C4'-P energy: -68.398 bonds (distance) P-C4' energy: -82.453 flat angles C4'-P-C4' energy: -72.250 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1604.518083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.518083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.089443 (E_RNA) where: Base-Base interactions energy: -1118.110 where: short stacking energy: -467.013 Base-Backbone interact. energy: -2.050 local terms energy: -493.929657 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -84.964 flat angles C4'-P-C4' energy: -111.423 flat angles P-C4'-P energy: -77.864 tors. eta vs tors. theta energy: -137.587 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1583.982872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.982872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.345435 (E_RNA) where: Base-Base interactions energy: -1068.567 where: short stacking energy: -453.798 Base-Backbone interact. energy: -3.975 local terms energy: -513.803846 where: bonds (distance) C4'-P energy: -95.748 bonds (distance) P-C4' energy: -84.920 flat angles C4'-P-C4' energy: -104.097 flat angles P-C4'-P energy: -77.543 tors. eta vs tors. theta energy: -151.495 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1490.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.735482 (E_RNA) where: Base-Base interactions energy: -1045.445 where: short stacking energy: -433.205 Base-Backbone interact. energy: 3.184 local terms energy: -463.474464 where: bonds (distance) C4'-P energy: -77.304 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -100.832 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -133.649 Dist. restrs. and SS energy: 14.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1471.379563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.379563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.286432 (E_RNA) where: Base-Base interactions energy: -992.524 where: short stacking energy: -416.010 Base-Backbone interact. energy: -1.378 local terms energy: -488.384711 where: bonds (distance) C4'-P energy: -83.602 bonds (distance) P-C4' energy: -93.649 flat angles C4'-P-C4' energy: -97.736 flat angles P-C4'-P energy: -74.373 tors. eta vs tors. theta energy: -139.025 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1339.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.416863 (E_RNA) where: Base-Base interactions energy: -913.470 where: short stacking energy: -403.967 Base-Backbone interact. energy: -1.028 local terms energy: -433.918571 where: bonds (distance) C4'-P energy: -85.349 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -93.721 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -125.506 Dist. restrs. and SS energy: 8.629 (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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1302.046579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.046579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.965166 (E_RNA) where: Base-Base interactions energy: -922.415 where: short stacking energy: -362.250 Base-Backbone interact. energy: -1.907 local terms energy: -384.643606 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -85.520 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1109.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.398173 (E_RNA) where: Base-Base interactions energy: -744.259 where: short stacking energy: -302.465 Base-Backbone interact. energy: -3.263 local terms energy: -367.876224 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -91.192 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -72.678 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -978.146928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.146928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.863727 (E_RNA) where: Base-Base interactions energy: -654.334 where: short stacking energy: -265.373 Base-Backbone interact. energy: -0.277 local terms energy: -342.252160 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -87.916 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 18.717 (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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -864.057966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.889855 (E_RNA) where: Base-Base interactions energy: -566.945 where: short stacking energy: -226.894 Base-Backbone interact. energy: -0.889 local terms energy: -307.056532 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -71.091 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 10.832 (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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -661.686972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.686972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.489158 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -190.080 Base-Backbone interact. energy: 1.156 local terms energy: -259.805610 where: bonds (distance) C4'-P energy: -72.690 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 13.802 (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: 255 Temperature: 0.900000 Total energy: -1594.720196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.720196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.662447 (E_RNA) where: Base-Base interactions energy: -1108.196 where: short stacking energy: -469.596 Base-Backbone interact. energy: 0.194 local terms energy: -495.660816 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -98.133 flat angles C4'-P-C4' energy: -97.557 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -141.347 Dist. restrs. and SS energy: 8.942 (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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1577.968692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.968692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.180008 (E_RNA) where: Base-Base interactions energy: -1096.071 where: short stacking energy: -451.874 Base-Backbone interact. energy: 0.703 local terms energy: -488.811448 where: bonds (distance) C4'-P energy: -83.197 bonds (distance) P-C4' energy: -100.633 flat angles C4'-P-C4' energy: -101.919 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -140.357 Dist. restrs. and SS energy: 6.211 (S_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: 255 Temperature: 1.000000 Total energy: -1525.760222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.760222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.583801 (E_RNA) where: Base-Base interactions energy: -1043.621 where: short stacking energy: -430.088 Base-Backbone interact. energy: -3.518 local terms energy: -481.444253 where: bonds (distance) C4'-P energy: -73.775 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -104.508 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -141.132 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1466.715280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.002608 (E_RNA) where: Base-Base interactions energy: -1005.165 where: short stacking energy: -436.286 Base-Backbone interact. energy: -0.918 local terms energy: -469.919987 where: bonds (distance) C4'-P energy: -88.023 bonds (distance) P-C4' energy: -85.480 flat angles C4'-P-C4' energy: -97.822 flat angles P-C4'-P energy: -53.822 tors. eta vs tors. theta energy: -144.773 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1316.031276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.166233 (E_RNA) where: Base-Base interactions energy: -912.688 where: short stacking energy: -404.676 Base-Backbone interact. energy: 0.467 local terms energy: -418.944709 where: bonds (distance) C4'-P energy: -77.959 bonds (distance) P-C4' energy: -66.889 flat angles C4'-P-C4' energy: -89.745 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: -121.903 Dist. restrs. and SS energy: 15.135 (S_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: 255 Temperature: 1.150000 Total energy: -1293.185927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.185927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.010931 (E_RNA) where: Base-Base interactions energy: -910.873 where: short stacking energy: -369.362 Base-Backbone interact. energy: -2.773 local terms energy: -382.365609 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -105.569 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1119.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.528762 (E_RNA) where: Base-Base interactions energy: -767.550 where: short stacking energy: -332.087 Base-Backbone interact. energy: -4.129 local terms energy: -359.849028 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 12.082 (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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -977.377849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.377849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.436284 (E_RNA) where: Base-Base interactions energy: -656.142 where: short stacking energy: -275.898 Base-Backbone interact. energy: 0.341 local terms energy: -339.635245 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -896.652754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.652754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.019385 (E_RNA) where: Base-Base interactions energy: -609.223 where: short stacking energy: -266.039 Base-Backbone interact. energy: -1.838 local terms energy: -295.957997 where: bonds (distance) C4'-P energy: -77.862 bonds (distance) P-C4' energy: -68.704 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -53.049 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -628.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652963 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -193.073 Base-Backbone interact. energy: -0.757 local terms energy: -250.819692 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -80.952 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 17.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1601.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.558546 (E_RNA) where: Base-Base interactions energy: -1107.300 where: short stacking energy: -474.419 Base-Backbone interact. energy: -0.742 local terms energy: -501.516019 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -88.227 flat angles C4'-P-C4' energy: -103.347 flat angles P-C4'-P energy: -69.657 tors. eta vs tors. theta energy: -147.062 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1543.465219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.465219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.722297 (E_RNA) where: Base-Base interactions energy: -1087.080 where: short stacking energy: -443.014 Base-Backbone interact. energy: -3.394 local terms energy: -460.247927 where: bonds (distance) C4'-P energy: -86.408 bonds (distance) P-C4' energy: -80.532 flat angles C4'-P-C4' energy: -92.008 flat angles P-C4'-P energy: -63.297 tors. eta vs tors. theta energy: -138.003 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1505.129768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.129768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.685614 (E_RNA) where: Base-Base interactions energy: -1028.520 where: short stacking energy: -445.808 Base-Backbone interact. energy: -2.538 local terms energy: -482.628197 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -85.290 flat angles C4'-P-C4' energy: -96.234 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -141.603 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1472.058212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.058212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.696789 (E_RNA) where: Base-Base interactions energy: -993.959 where: short stacking energy: -424.716 Base-Backbone interact. energy: 0.061 local terms energy: -482.799477 where: bonds (distance) C4'-P energy: -87.989 bonds (distance) P-C4' energy: -80.954 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -73.035 tors. eta vs tors. theta energy: -139.952 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1314.881320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.881320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.102744 (E_RNA) where: Base-Base interactions energy: -885.847 where: short stacking energy: -381.640 Base-Backbone interact. energy: -0.118 local terms energy: -441.138105 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -93.600 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1275.170134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.756740 (E_RNA) where: Base-Base interactions energy: -896.746 where: short stacking energy: -356.674 Base-Backbone interact. energy: -1.810 local terms energy: -380.200608 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -90.248 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -97.859 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1083.882565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.882565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.449777 (E_RNA) where: Base-Base interactions energy: -705.659 where: short stacking energy: -278.155 Base-Backbone interact. energy: -2.280 local terms energy: -377.510862 where: bonds (distance) C4'-P energy: -84.426 bonds (distance) P-C4' energy: -79.537 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1062.589955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.589955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.068392 (E_RNA) where: Base-Base interactions energy: -720.074 where: short stacking energy: -300.238 Base-Backbone interact. energy: -0.659 local terms energy: -351.335958 where: bonds (distance) C4'-P energy: -74.239 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -853.640998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.640998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.595066 (E_RNA) where: Base-Base interactions energy: -552.948 where: short stacking energy: -237.923 Base-Backbone interact. energy: 0.524 local terms energy: -314.170423 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -88.271 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -621.603746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.805243 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -197.082 Base-Backbone interact. energy: 3.070 local terms energy: -224.810135 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 12.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1600.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.664646 (E_RNA) where: Base-Base interactions energy: -1121.485 where: short stacking energy: -456.717 Base-Backbone interact. energy: -1.886 local terms energy: -488.293387 where: bonds (distance) C4'-P energy: -84.428 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -104.329 flat angles P-C4'-P energy: -76.292 tors. eta vs tors. theta energy: -139.349 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1559.376754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.376754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.704729 (E_RNA) where: Base-Base interactions energy: -1091.428 where: short stacking energy: -450.857 Base-Backbone interact. energy: -1.409 local terms energy: -476.867707 where: bonds (distance) C4'-P energy: -82.051 bonds (distance) P-C4' energy: -81.697 flat angles C4'-P-C4' energy: -103.673 flat angles P-C4'-P energy: -66.352 tors. eta vs tors. theta energy: -143.094 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1535.332196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.332196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.216376 (E_RNA) where: Base-Base interactions energy: -1069.928 where: short stacking energy: -439.176 Base-Backbone interact. energy: 2.502 local terms energy: -476.790635 where: bonds (distance) C4'-P energy: -84.567 bonds (distance) P-C4' energy: -86.895 flat angles C4'-P-C4' energy: -101.439 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -141.296 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1491.612609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.612609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.191472 (E_RNA) where: Base-Base interactions energy: -1033.511 where: short stacking energy: -421.010 Base-Backbone interact. energy: -0.183 local terms energy: -460.497930 where: bonds (distance) C4'-P energy: -85.865 bonds (distance) P-C4' energy: -81.173 flat angles C4'-P-C4' energy: -97.220 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -135.144 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1330.570775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.570775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.035614 (E_RNA) where: Base-Base interactions energy: -900.102 where: short stacking energy: -383.980 Base-Backbone interact. energy: -1.796 local terms energy: -439.137759 where: bonds (distance) C4'-P energy: -75.329 bonds (distance) P-C4' energy: -90.348 flat angles C4'-P-C4' energy: -100.886 flat angles P-C4'-P energy: -53.558 tors. eta vs tors. theta energy: -119.018 Dist. restrs. and SS energy: 10.465 (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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1274.247264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.247264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.133719 (E_RNA) where: Base-Base interactions energy: -879.704 where: short stacking energy: -371.394 Base-Backbone interact. energy: -0.136 local terms energy: -395.293457 where: bonds (distance) C4'-P energy: -72.190 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -94.947 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -89.011 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1117.986944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.986944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.622478 (E_RNA) where: Base-Base interactions energy: -758.217 where: short stacking energy: -297.642 Base-Backbone interact. energy: 1.154 local terms energy: -363.559039 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -82.925 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -82.271 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1083.750271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.750271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.971987 (E_RNA) where: Base-Base interactions energy: -735.974 where: short stacking energy: -304.704 Base-Backbone interact. energy: 1.915 local terms energy: -354.912810 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -74.201 flat angles C4'-P-C4' energy: -87.500 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -71.314 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -821.529033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.529033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.887592 (E_RNA) where: Base-Base interactions energy: -538.651 where: short stacking energy: -250.434 Base-Backbone interact. energy: -3.101 local terms energy: -293.135711 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -79.567 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -661.888199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.888199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.336192 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -168.651 Base-Backbone interact. energy: -2.110 local terms energy: -275.845379 where: bonds (distance) C4'-P energy: -68.677 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1585.707899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.707899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.893163 (E_RNA) where: Base-Base interactions energy: -1114.643 where: short stacking energy: -462.568 Base-Backbone interact. energy: -4.687 local terms energy: -478.562759 where: bonds (distance) C4'-P energy: -89.288 bonds (distance) P-C4' energy: -93.494 flat angles C4'-P-C4' energy: -91.349 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -141.349 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1589.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.650758 (E_RNA) where: Base-Base interactions energy: -1086.092 where: short stacking energy: -446.556 Base-Backbone interact. energy: -2.625 local terms energy: -508.933899 where: bonds (distance) C4'-P energy: -93.693 bonds (distance) P-C4' energy: -93.364 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -146.564 Dist. restrs. and SS energy: 8.442 (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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1520.226483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.226483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.910504 (E_RNA) where: Base-Base interactions energy: -1041.359 where: short stacking energy: -454.260 Base-Backbone interact. energy: 0.835 local terms energy: -486.386235 where: bonds (distance) C4'-P energy: -91.184 bonds (distance) P-C4' energy: -88.023 flat angles C4'-P-C4' energy: -104.694 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -137.332 Dist. restrs. and SS energy: 6.684 (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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1507.740701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.740701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.588998 (E_RNA) where: Base-Base interactions energy: -1049.538 where: short stacking energy: -433.134 Base-Backbone interact. energy: -0.746 local terms energy: -461.304387 where: bonds (distance) C4'-P energy: -95.759 bonds (distance) P-C4' energy: -70.284 flat angles C4'-P-C4' energy: -92.006 flat angles P-C4'-P energy: -69.156 tors. eta vs tors. theta energy: -134.099 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1300.755062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.755062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.476258 (E_RNA) where: Base-Base interactions energy: -903.191 where: short stacking energy: -386.730 Base-Backbone interact. energy: 2.967 local terms energy: -416.251423 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -65.965 tors. eta vs tors. theta energy: -121.735 Dist. restrs. and SS energy: 15.721 (S_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: 258 Temperature: 1.150000 Total energy: -1283.078526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.078526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.527377 (E_RNA) where: Base-Base interactions energy: -897.596 where: short stacking energy: -388.326 Base-Backbone interact. energy: -0.765 local terms energy: -391.166265 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -78.976 flat angles C4'-P-C4' energy: -86.190 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: 6.449 (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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1081.017978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.017978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.182966 (E_RNA) where: Base-Base interactions energy: -700.054 where: short stacking energy: -301.840 Base-Backbone interact. energy: -2.622 local terms energy: -382.506900 where: bonds (distance) C4'-P energy: -75.620 bonds (distance) P-C4' energy: -80.419 flat angles C4'-P-C4' energy: -90.915 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -75.772 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1063.980092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.980092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.649166 (E_RNA) where: Base-Base interactions energy: -731.363 where: short stacking energy: -297.646 Base-Backbone interact. energy: 1.098 local terms energy: -336.384782 where: bonds (distance) C4'-P energy: -82.657 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -68.097 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -829.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.180890 (E_RNA) where: Base-Base interactions energy: -565.993 where: short stacking energy: -250.113 Base-Backbone interact. energy: -1.979 local terms energy: -275.209495 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -78.424 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -696.165933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.165933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.590114 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -182.235 Base-Backbone interact. energy: -3.023 local terms energy: -271.306171 where: bonds (distance) C4'-P energy: -66.475 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1594.499982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.499982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.671810 (E_RNA) where: Base-Base interactions energy: -1110.846 where: short stacking energy: -460.979 Base-Backbone interact. energy: -2.241 local terms energy: -491.584749 where: bonds (distance) C4'-P energy: -85.264 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -111.657 flat angles P-C4'-P energy: -69.045 tors. eta vs tors. theta energy: -146.812 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1576.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.166838 (E_RNA) where: Base-Base interactions energy: -1097.682 where: short stacking energy: -469.852 Base-Backbone interact. energy: -2.250 local terms energy: -486.234006 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -87.859 flat angles C4'-P-C4' energy: -97.981 flat angles P-C4'-P energy: -79.053 tors. eta vs tors. theta energy: -140.450 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1484.759318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.759318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.698396 (E_RNA) where: Base-Base interactions energy: -1033.579 where: short stacking energy: -430.827 Base-Backbone interact. energy: 1.809 local terms energy: -460.928235 where: bonds (distance) C4'-P energy: -88.048 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -106.504 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -131.496 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1464.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.476225 (E_RNA) where: Base-Base interactions energy: -1001.193 where: short stacking energy: -422.146 Base-Backbone interact. energy: -2.093 local terms energy: -463.189605 where: bonds (distance) C4'-P energy: -80.217 bonds (distance) P-C4' energy: -86.024 flat angles C4'-P-C4' energy: -90.533 flat angles P-C4'-P energy: -72.563 tors. eta vs tors. theta energy: -133.852 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1342.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.870362 (E_RNA) where: Base-Base interactions energy: -927.069 where: short stacking energy: -420.329 Base-Backbone interact. energy: 1.916 local terms energy: -436.717233 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -94.688 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -125.844 Dist. restrs. and SS energy: 19.223 (S_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: 259 Temperature: 1.150000 Total energy: -1295.779574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.779574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.572299 (E_RNA) where: Base-Base interactions energy: -890.595 where: short stacking energy: -366.785 Base-Backbone interact. energy: 3.770 local terms energy: -412.746660 where: bonds (distance) C4'-P energy: -84.960 bonds (distance) P-C4' energy: -70.287 flat angles C4'-P-C4' energy: -95.270 flat angles P-C4'-P energy: -59.010 tors. eta vs tors. theta energy: -103.220 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1083.870938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.870938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.521184 (E_RNA) where: Base-Base interactions energy: -762.132 where: short stacking energy: -301.966 Base-Backbone interact. energy: -0.408 local terms energy: -331.980512 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -71.501 flat angles P-C4'-P energy: -56.661 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1071.531906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.531906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.035794 (E_RNA) where: Base-Base interactions energy: -746.702 where: short stacking energy: -314.578 Base-Backbone interact. energy: 4.542 local terms energy: -330.876365 where: bonds (distance) C4'-P energy: -68.965 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -70.886 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -783.971156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.971156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.576480 (E_RNA) where: Base-Base interactions energy: -503.316 where: short stacking energy: -235.180 Base-Backbone interact. energy: -1.363 local terms energy: -288.897683 where: bonds (distance) C4'-P energy: -90.294 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -649.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.228298 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -183.814 Base-Backbone interact. energy: 3.318 local terms energy: -271.652696 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -80.124 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1602.252493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.252493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.073755 (E_RNA) where: Base-Base interactions energy: -1118.872 where: short stacking energy: -470.226 Base-Backbone interact. energy: -2.301 local terms energy: -489.900637 where: bonds (distance) C4'-P energy: -90.138 bonds (distance) P-C4' energy: -97.504 flat angles C4'-P-C4' energy: -99.190 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -146.841 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1582.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.624924 (E_RNA) where: Base-Base interactions energy: -1098.935 where: short stacking energy: -460.007 Base-Backbone interact. energy: 0.011 local terms energy: -492.701082 where: bonds (distance) C4'-P energy: -90.171 bonds (distance) P-C4' energy: -90.367 flat angles C4'-P-C4' energy: -103.653 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -140.770 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1496.098406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.098406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.946354 (E_RNA) where: Base-Base interactions energy: -1039.991 where: short stacking energy: -432.646 Base-Backbone interact. energy: -2.484 local terms energy: -458.471899 where: bonds (distance) C4'-P energy: -77.498 bonds (distance) P-C4' energy: -96.079 flat angles C4'-P-C4' energy: -93.231 flat angles P-C4'-P energy: -64.627 tors. eta vs tors. theta energy: -127.038 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1455.808618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.808618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.329485 (E_RNA) where: Base-Base interactions energy: -988.019 where: short stacking energy: -416.780 Base-Backbone interact. energy: -2.062 local terms energy: -468.248487 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -98.500 flat angles C4'-P-C4' energy: -101.507 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -131.973 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1304.016267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.016267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.707902 (E_RNA) where: Base-Base interactions energy: -887.564 where: short stacking energy: -361.912 Base-Backbone interact. energy: -5.161 local terms energy: -414.983441 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -78.825 flat angles C4'-P-C4' energy: -89.129 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1281.212331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.212331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.113093 (E_RNA) where: Base-Base interactions energy: -888.147 where: short stacking energy: -379.310 Base-Backbone interact. energy: -2.634 local terms energy: -408.332214 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -82.164 flat angles C4'-P-C4' energy: -88.817 flat angles P-C4'-P energy: -57.786 tors. eta vs tors. theta energy: -108.336 Dist. restrs. and SS energy: 17.901 (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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1141.061400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.061400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.806252 (E_RNA) where: Base-Base interactions energy: -767.173 where: short stacking energy: -323.798 Base-Backbone interact. energy: -3.268 local terms energy: -374.364856 where: bonds (distance) C4'-P energy: -67.925 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -95.843 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1048.765173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.765173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.595455 (E_RNA) where: Base-Base interactions energy: -695.513 where: short stacking energy: -298.278 Base-Backbone interact. energy: 1.420 local terms energy: -360.502101 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -82.906 flat angles P-C4'-P energy: -48.376 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -822.216427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.216427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.335983 (E_RNA) where: Base-Base interactions energy: -533.890 where: short stacking energy: -220.866 Base-Backbone interact. energy: 4.538 local terms energy: -300.984171 where: bonds (distance) C4'-P energy: -75.903 bonds (distance) P-C4' energy: -67.914 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 8.120 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -657.618746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.618746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.541108 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -170.648 Base-Backbone interact. energy: 4.852 local terms energy: -265.004687 where: bonds (distance) C4'-P energy: -78.366 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1580.711845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.938490 (E_RNA) where: Base-Base interactions energy: -1093.802 where: short stacking energy: -460.838 Base-Backbone interact. energy: -0.647 local terms energy: -488.489629 where: bonds (distance) C4'-P energy: -88.125 bonds (distance) P-C4' energy: -100.514 flat angles C4'-P-C4' energy: -96.144 flat angles P-C4'-P energy: -73.199 tors. eta vs tors. theta energy: -130.507 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1565.477339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.477339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.844403 (E_RNA) where: Base-Base interactions energy: -1082.764 where: short stacking energy: -465.652 Base-Backbone interact. energy: -1.304 local terms energy: -489.776488 where: bonds (distance) C4'-P energy: -88.006 bonds (distance) P-C4' energy: -89.421 flat angles C4'-P-C4' energy: -101.015 flat angles P-C4'-P energy: -65.579 tors. eta vs tors. theta energy: -145.755 Dist. restrs. and SS energy: 8.367 (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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1526.672438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.672438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.915787 (E_RNA) where: Base-Base interactions energy: -1040.360 where: short stacking energy: -459.285 Base-Backbone interact. energy: 1.510 local terms energy: -494.065828 where: bonds (distance) C4'-P energy: -90.543 bonds (distance) P-C4' energy: -85.904 flat angles C4'-P-C4' energy: -105.981 flat angles P-C4'-P energy: -73.122 tors. eta vs tors. theta energy: -138.515 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1451.607026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.607026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.719456 (E_RNA) where: Base-Base interactions energy: -994.097 where: short stacking energy: -422.277 Base-Backbone interact. energy: -0.081 local terms energy: -459.541488 where: bonds (distance) C4'-P energy: -88.896 bonds (distance) P-C4' energy: -89.446 flat angles C4'-P-C4' energy: -96.125 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -127.397 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1298.940783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.940783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.688484 (E_RNA) where: Base-Base interactions energy: -891.823 where: short stacking energy: -376.342 Base-Backbone interact. energy: 0.390 local terms energy: -411.256132 where: bonds (distance) C4'-P energy: -93.350 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -84.209 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1291.254387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.045278 (E_RNA) where: Base-Base interactions energy: -880.834 where: short stacking energy: -371.560 Base-Backbone interact. energy: 0.075 local terms energy: -426.287093 where: bonds (distance) C4'-P energy: -93.088 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -96.498 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -106.842 Dist. restrs. and SS energy: 15.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1134.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.802607 (E_RNA) where: Base-Base interactions energy: -785.921 where: short stacking energy: -310.225 Base-Backbone interact. energy: 0.002 local terms energy: -358.883785 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -74.291 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -58.207 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1010.726927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.726927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.965317 (E_RNA) where: Base-Base interactions energy: -683.017 where: short stacking energy: -297.637 Base-Backbone interact. energy: -0.387 local terms energy: -331.562035 where: bonds (distance) C4'-P energy: -81.580 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -812.093303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.093303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.071030 (E_RNA) where: Base-Base interactions energy: -535.612 where: short stacking energy: -249.830 Base-Backbone interact. energy: 0.348 local terms energy: -293.807299 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -70.198 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 16.978 (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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -697.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.274584 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -198.053 Base-Backbone interact. energy: -0.749 local terms energy: -262.119401 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -81.244 flat angles C4'-P-C4' energy: -75.625 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1603.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.878826 (E_RNA) where: Base-Base interactions energy: -1122.251 where: short stacking energy: -465.348 Base-Backbone interact. energy: -1.282 local terms energy: -484.345561 where: bonds (distance) C4'-P energy: -91.354 bonds (distance) P-C4' energy: -91.945 flat angles C4'-P-C4' energy: -98.431 flat angles P-C4'-P energy: -64.560 tors. eta vs tors. theta energy: -138.055 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1559.267400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.267400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.379518 (E_RNA) where: Base-Base interactions energy: -1085.634 where: short stacking energy: -471.448 Base-Backbone interact. energy: -0.177 local terms energy: -481.569081 where: bonds (distance) C4'-P energy: -92.370 bonds (distance) P-C4' energy: -85.907 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -75.421 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1494.385259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.385259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.408672 (E_RNA) where: Base-Base interactions energy: -1022.024 where: short stacking energy: -410.447 Base-Backbone interact. energy: 5.462 local terms energy: -482.846655 where: bonds (distance) C4'-P energy: -103.414 bonds (distance) P-C4' energy: -84.278 flat angles C4'-P-C4' energy: -100.709 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -129.847 Dist. restrs. and SS energy: 5.023 (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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1478.730507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.730507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.125909 (E_RNA) where: Base-Base interactions energy: -1017.019 where: short stacking energy: -424.027 Base-Backbone interact. energy: -2.873 local terms energy: -462.233670 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -80.434 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -71.160 tors. eta vs tors. theta energy: -138.069 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1336.011883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.011883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.059904 (E_RNA) where: Base-Base interactions energy: -919.471 where: short stacking energy: -382.651 Base-Backbone interact. energy: -2.613 local terms energy: -415.975550 where: bonds (distance) C4'-P energy: -81.852 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -87.041 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -109.771 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1252.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.002914 (E_RNA) where: Base-Base interactions energy: -862.871 where: short stacking energy: -377.144 Base-Backbone interact. energy: -2.269 local terms energy: -403.862819 where: bonds (distance) C4'-P energy: -68.502 bonds (distance) P-C4' energy: -84.330 flat angles C4'-P-C4' energy: -95.439 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -106.538 Dist. restrs. and SS energy: 16.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1084.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.474327 (E_RNA) where: Base-Base interactions energy: -747.710 where: short stacking energy: -306.698 Base-Backbone interact. energy: -0.954 local terms energy: -344.811091 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -74.923 flat angles P-C4'-P energy: -46.242 tors. eta vs tors. theta energy: -64.244 Dist. restrs. and SS energy: 9.307 (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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1032.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.087177 (E_RNA) where: Base-Base interactions energy: -695.469 where: short stacking energy: -271.693 Base-Backbone interact. energy: -0.860 local terms energy: -345.758229 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 9.973 (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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -797.609601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.609601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.082795 (E_RNA) where: Base-Base interactions energy: -521.988 where: short stacking energy: -229.870 Base-Backbone interact. energy: 3.063 local terms energy: -291.158175 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -711.102681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.102681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.696208 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -191.005 Base-Backbone interact. energy: 1.374 local terms energy: -281.676600 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1605.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.577722 (E_RNA) where: Base-Base interactions energy: -1117.830 where: short stacking energy: -460.130 Base-Backbone interact. energy: -3.369 local terms energy: -486.378639 where: bonds (distance) C4'-P energy: -91.188 bonds (distance) P-C4' energy: -92.271 flat angles C4'-P-C4' energy: -99.603 flat angles P-C4'-P energy: -63.463 tors. eta vs tors. theta energy: -139.853 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1577.917607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.917607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.531873 (E_RNA) where: Base-Base interactions energy: -1095.013 where: short stacking energy: -472.988 Base-Backbone interact. energy: 1.051 local terms energy: -494.569743 where: bonds (distance) C4'-P energy: -93.152 bonds (distance) P-C4' energy: -97.562 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -67.830 tors. eta vs tors. theta energy: -142.872 Dist. restrs. and SS energy: 10.614 (S_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: 263 Temperature: 1.000000 Total energy: -1514.432343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.767822 (E_RNA) where: Base-Base interactions energy: -1049.470 where: short stacking energy: -462.860 Base-Backbone interact. energy: -0.957 local terms energy: -473.340892 where: bonds (distance) C4'-P energy: -74.597 bonds (distance) P-C4' energy: -85.058 flat angles C4'-P-C4' energy: -105.722 flat angles P-C4'-P energy: -72.559 tors. eta vs tors. theta energy: -135.405 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1478.181256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.181256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.985837 (E_RNA) where: Base-Base interactions energy: -1015.223 where: short stacking energy: -438.370 Base-Backbone interact. energy: 1.916 local terms energy: -466.678703 where: bonds (distance) C4'-P energy: -91.610 bonds (distance) P-C4' energy: -83.593 flat angles C4'-P-C4' energy: -93.788 flat angles P-C4'-P energy: -62.935 tors. eta vs tors. theta energy: -134.752 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1318.546274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.546274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.990208 (E_RNA) where: Base-Base interactions energy: -907.901 where: short stacking energy: -377.713 Base-Backbone interact. energy: -0.794 local terms energy: -413.294701 where: bonds (distance) C4'-P energy: -76.911 bonds (distance) P-C4' energy: -83.529 flat angles C4'-P-C4' energy: -89.549 flat angles P-C4'-P energy: -52.572 tors. eta vs tors. theta energy: -110.733 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1257.605951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.605951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.328840 (E_RNA) where: Base-Base interactions energy: -848.451 where: short stacking energy: -354.753 Base-Backbone interact. energy: -2.849 local terms energy: -422.028886 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -80.827 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -96.687 Dist. restrs. and SS energy: 15.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1102.112165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.112165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.377822 (E_RNA) where: Base-Base interactions energy: -755.326 where: short stacking energy: -319.943 Base-Backbone interact. energy: -0.477 local terms energy: -350.575244 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1056.950203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.950203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.025844 (E_RNA) where: Base-Base interactions energy: -719.595 where: short stacking energy: -296.005 Base-Backbone interact. energy: -1.571 local terms energy: -337.859424 where: bonds (distance) C4'-P energy: -67.991 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -85.816 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -846.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.776174 (E_RNA) where: Base-Base interactions energy: -538.740 where: short stacking energy: -251.211 Base-Backbone interact. energy: -1.829 local terms energy: -319.207521 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -83.622 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 12.942 (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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -728.483560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.483560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.076942 (E_RNA) where: Base-Base interactions energy: -460.697 where: short stacking energy: -216.443 Base-Backbone interact. energy: -1.254 local terms energy: -278.125918 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1627.124882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.604315 (E_RNA) where: Base-Base interactions energy: -1107.951 where: short stacking energy: -478.540 Base-Backbone interact. energy: -2.472 local terms energy: -520.180933 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -95.251 flat angles C4'-P-C4' energy: -109.592 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -150.576 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1563.813946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.813946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.473406 (E_RNA) where: Base-Base interactions energy: -1085.130 where: short stacking energy: -457.233 Base-Backbone interact. energy: -2.004 local terms energy: -486.339840 where: bonds (distance) C4'-P energy: -89.432 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -101.966 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -146.692 Dist. restrs. and SS energy: 9.659 (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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1547.083764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.083764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.999300 (E_RNA) where: Base-Base interactions energy: -1060.847 where: short stacking energy: -434.320 Base-Backbone interact. energy: -3.702 local terms energy: -483.450728 where: bonds (distance) C4'-P energy: -77.808 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -102.817 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -134.361 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1477.316655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.316655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.324225 (E_RNA) where: Base-Base interactions energy: -1028.305 where: short stacking energy: -434.565 Base-Backbone interact. energy: 1.516 local terms energy: -456.534497 where: bonds (distance) C4'-P energy: -76.648 bonds (distance) P-C4' energy: -84.601 flat angles C4'-P-C4' energy: -89.650 flat angles P-C4'-P energy: -67.429 tors. eta vs tors. theta energy: -138.207 Dist. restrs. and SS energy: 6.008 (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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1308.380650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.380650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.530702 (E_RNA) where: Base-Base interactions energy: -904.735 where: short stacking energy: -384.191 Base-Backbone interact. energy: 1.708 local terms energy: -412.504427 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -89.694 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -106.535 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1250.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.999967 (E_RNA) where: Base-Base interactions energy: -842.014 where: short stacking energy: -353.778 Base-Backbone interact. energy: -4.015 local terms energy: -419.971009 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -71.666 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -111.990 Dist. restrs. and SS energy: 15.557 (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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1104.101558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.101558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.854577 (E_RNA) where: Base-Base interactions energy: -745.949 where: short stacking energy: -317.163 Base-Backbone interact. energy: -2.403 local terms energy: -359.503158 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -70.217 flat angles C4'-P-C4' energy: -87.551 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -78.874 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: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1037.699974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.699974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.769533 (E_RNA) where: Base-Base interactions energy: -704.197 where: short stacking energy: -293.790 Base-Backbone interact. energy: -2.747 local terms energy: -336.825104 where: bonds (distance) C4'-P energy: -69.553 bonds (distance) P-C4' energy: -77.826 flat angles C4'-P-C4' energy: -74.337 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -815.620093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.620093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.536470 (E_RNA) where: Base-Base interactions energy: -540.653 where: short stacking energy: -228.562 Base-Backbone interact. energy: 7.078 local terms energy: -289.961253 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -716.893638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.893638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.232529 (E_RNA) where: Base-Base interactions energy: -455.061 where: short stacking energy: -191.954 Base-Backbone interact. energy: -3.949 local terms energy: -262.222292 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -85.482 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -16.164 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1596.683858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.683858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.950646 (E_RNA) where: Base-Base interactions energy: -1127.848 where: short stacking energy: -458.186 Base-Backbone interact. energy: -2.267 local terms energy: -474.835110 where: bonds (distance) C4'-P energy: -77.948 bonds (distance) P-C4' energy: -94.192 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -69.828 tors. eta vs tors. theta energy: -136.965 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1580.212538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.212538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.991511 (E_RNA) where: Base-Base interactions energy: -1095.723 where: short stacking energy: -462.694 Base-Backbone interact. energy: -0.996 local terms energy: -491.272160 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -81.402 flat angles C4'-P-C4' energy: -102.951 flat angles P-C4'-P energy: -75.763 tors. eta vs tors. theta energy: -150.710 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1549.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.427761 (E_RNA) where: Base-Base interactions energy: -1061.158 where: short stacking energy: -459.331 Base-Backbone interact. energy: 0.355 local terms energy: -492.623911 where: bonds (distance) C4'-P energy: -89.364 bonds (distance) P-C4' energy: -92.604 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -64.635 tors. eta vs tors. theta energy: -145.888 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1529.975003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.975003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.628691 (E_RNA) where: Base-Base interactions energy: -1049.137 where: short stacking energy: -450.562 Base-Backbone interact. energy: -0.020 local terms energy: -487.472109 where: bonds (distance) C4'-P energy: -92.660 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -106.915 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -140.645 Dist. restrs. and SS energy: 6.654 (S_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: 265 Temperature: 1.100000 Total energy: -1323.550279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.086055 (E_RNA) where: Base-Base interactions energy: -883.251 where: short stacking energy: -368.185 Base-Backbone interact. energy: 0.310 local terms energy: -442.144864 where: bonds (distance) C4'-P energy: -82.451 bonds (distance) P-C4' energy: -97.446 flat angles C4'-P-C4' energy: -96.713 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -107.521 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1253.464545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.464545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.859612 (E_RNA) where: Base-Base interactions energy: -858.753 where: short stacking energy: -352.224 Base-Backbone interact. energy: -6.076 local terms energy: -406.030351 where: bonds (distance) C4'-P energy: -74.375 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -88.377 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -110.396 Dist. restrs. and SS energy: 17.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1060.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.761165 (E_RNA) where: Base-Base interactions energy: -700.502 where: short stacking energy: -315.660 Base-Backbone interact. energy: -2.693 local terms energy: -361.566683 where: bonds (distance) C4'-P energy: -75.102 bonds (distance) P-C4' energy: -78.512 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1045.036113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.036113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.195983 (E_RNA) where: Base-Base interactions energy: -689.935 where: short stacking energy: -287.425 Base-Backbone interact. energy: -1.373 local terms energy: -357.888405 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -89.480 flat angles C4'-P-C4' energy: -74.373 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -809.617067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.617067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.318461 (E_RNA) where: Base-Base interactions energy: -554.872 where: short stacking energy: -227.047 Base-Backbone interact. energy: 0.892 local terms energy: -266.339160 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -754.161668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.161668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.990348 (E_RNA) where: Base-Base interactions energy: -502.785 where: short stacking energy: -217.544 Base-Backbone interact. energy: -1.176 local terms energy: -259.029276 where: bonds (distance) C4'-P energy: -66.123 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -69.926 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1591.952512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.952512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.013983 (E_RNA) where: Base-Base interactions energy: -1082.595 where: short stacking energy: -452.884 Base-Backbone interact. energy: -4.741 local terms energy: -513.677273 where: bonds (distance) C4'-P energy: -82.396 bonds (distance) P-C4' energy: -104.973 flat angles C4'-P-C4' energy: -108.951 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -145.698 Dist. restrs. and SS energy: 9.061 (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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1565.479524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.479524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.600164 (E_RNA) where: Base-Base interactions energy: -1079.221 where: short stacking energy: -454.239 Base-Backbone interact. energy: -1.559 local terms energy: -491.820027 where: bonds (distance) C4'-P energy: -86.745 bonds (distance) P-C4' energy: -90.998 flat angles C4'-P-C4' energy: -99.108 flat angles P-C4'-P energy: -67.699 tors. eta vs tors. theta energy: -147.269 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1561.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.367091 (E_RNA) where: Base-Base interactions energy: -1062.889 where: short stacking energy: -432.633 Base-Backbone interact. energy: -2.665 local terms energy: -497.813031 where: bonds (distance) C4'-P energy: -91.671 bonds (distance) P-C4' energy: -81.527 flat angles C4'-P-C4' energy: -111.517 flat angles P-C4'-P energy: -71.808 tors. eta vs tors. theta energy: -141.290 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1497.731561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.731561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.509810 (E_RNA) where: Base-Base interactions energy: -1039.668 where: short stacking energy: -451.475 Base-Backbone interact. energy: -2.559 local terms energy: -463.282535 where: bonds (distance) C4'-P energy: -81.164 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -94.612 flat angles P-C4'-P energy: -66.401 tors. eta vs tors. theta energy: -139.812 Dist. restrs. and SS energy: 7.778 (S_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: 266 Temperature: 1.100000 Total energy: -1332.505576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.429952 (E_RNA) where: Base-Base interactions energy: -915.158 where: short stacking energy: -372.275 Base-Backbone interact. energy: -3.964 local terms energy: -417.307692 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -82.706 flat angles C4'-P-C4' energy: -95.547 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -106.387 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1254.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.323432 (E_RNA) where: Base-Base interactions energy: -867.417 where: short stacking energy: -369.228 Base-Backbone interact. energy: -2.822 local terms energy: -401.084046 where: bonds (distance) C4'-P energy: -78.058 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -86.462 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -101.102 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1070.724806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.724806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.894550 (E_RNA) where: Base-Base interactions energy: -714.855 where: short stacking energy: -293.084 Base-Backbone interact. energy: 0.580 local terms energy: -361.619689 where: bonds (distance) C4'-P energy: -64.564 bonds (distance) P-C4' energy: -80.854 flat angles C4'-P-C4' energy: -81.989 flat angles P-C4'-P energy: -57.355 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1051.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.601511 (E_RNA) where: Base-Base interactions energy: -723.361 where: short stacking energy: -311.563 Base-Backbone interact. energy: 1.409 local terms energy: -345.649398 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -86.117 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: 16.102 (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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -828.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.424050 (E_RNA) where: Base-Base interactions energy: -519.979 where: short stacking energy: -231.732 Base-Backbone interact. energy: -3.061 local terms energy: -318.384557 where: bonds (distance) C4'-P energy: -65.978 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -62.440 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 12.809 (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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -734.289902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.289902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.089747 (E_RNA) where: Base-Base interactions energy: -450.169 where: short stacking energy: -204.443 Base-Backbone interact. energy: 0.950 local terms energy: -293.870207 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -75.107 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1594.653929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.653929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.619834 (E_RNA) where: Base-Base interactions energy: -1111.841 where: short stacking energy: -472.989 Base-Backbone interact. energy: -1.741 local terms energy: -491.037276 where: bonds (distance) C4'-P energy: -90.744 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -99.878 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -148.743 Dist. restrs. and SS energy: 9.966 (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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1557.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.968356 (E_RNA) where: Base-Base interactions energy: -1063.810 where: short stacking energy: -450.818 Base-Backbone interact. energy: -1.901 local terms energy: -496.257199 where: bonds (distance) C4'-P energy: -98.606 bonds (distance) P-C4' energy: -86.724 flat angles C4'-P-C4' energy: -102.057 flat angles P-C4'-P energy: -70.461 tors. eta vs tors. theta energy: -138.409 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1517.261384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.261384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.214130 (E_RNA) where: Base-Base interactions energy: -1029.353 where: short stacking energy: -434.483 Base-Backbone interact. energy: -1.833 local terms energy: -491.027548 where: bonds (distance) C4'-P energy: -84.384 bonds (distance) P-C4' energy: -101.792 flat angles C4'-P-C4' energy: -103.897 flat angles P-C4'-P energy: -73.347 tors. eta vs tors. theta energy: -127.608 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1461.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.503693 (E_RNA) where: Base-Base interactions energy: -1000.092 where: short stacking energy: -441.002 Base-Backbone interact. energy: 0.629 local terms energy: -471.040488 where: bonds (distance) C4'-P energy: -96.287 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -105.064 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -136.387 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1347.642966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.642966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.588255 (E_RNA) where: Base-Base interactions energy: -946.875 where: short stacking energy: -371.109 Base-Backbone interact. energy: -2.215 local terms energy: -404.497525 where: bonds (distance) C4'-P energy: -74.026 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -59.076 tors. eta vs tors. theta energy: -101.592 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1236.145686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.145686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.422271 (E_RNA) where: Base-Base interactions energy: -838.853 where: short stacking energy: -338.940 Base-Backbone interact. energy: -1.405 local terms energy: -406.163786 where: bonds (distance) C4'-P energy: -75.785 bonds (distance) P-C4' energy: -86.757 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -97.604 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1006.502093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.502093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.196242 (E_RNA) where: Base-Base interactions energy: -665.185 where: short stacking energy: -275.478 Base-Backbone interact. energy: 0.205 local terms energy: -345.216254 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -83.149 flat angles C4'-P-C4' energy: -90.389 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1018.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.505279 (E_RNA) where: Base-Base interactions energy: -677.253 where: short stacking energy: -284.765 Base-Backbone interact. energy: -0.962 local terms energy: -345.290742 where: bonds (distance) C4'-P energy: -78.009 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -765.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852965 (E_RNA) where: Base-Base interactions energy: -487.876 where: short stacking energy: -223.103 Base-Backbone interact. energy: 6.004 local terms energy: -296.980762 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -78.821 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -731.099967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.099967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.144913 (E_RNA) where: Base-Base interactions energy: -454.829 where: short stacking energy: -186.946 Base-Backbone interact. energy: -3.185 local terms energy: -287.130616 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 14.045 (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: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1613.315567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.315567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.595162 (E_RNA) where: Base-Base interactions energy: -1119.852 where: short stacking energy: -477.867 Base-Backbone interact. energy: -2.397 local terms energy: -497.346341 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -87.350 flat angles C4'-P-C4' energy: -108.735 flat angles P-C4'-P energy: -71.362 tors. eta vs tors. theta energy: -149.032 Dist. restrs. and SS energy: 6.280 (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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1563.421516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.421516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.794641 (E_RNA) where: Base-Base interactions energy: -1098.583 where: short stacking energy: -449.626 Base-Backbone interact. energy: -1.790 local terms energy: -472.421826 where: bonds (distance) C4'-P energy: -92.144 bonds (distance) P-C4' energy: -89.001 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -137.435 Dist. restrs. and SS energy: 9.373 (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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1493.845197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.845197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.709203 (E_RNA) where: Base-Base interactions energy: -1034.596 where: short stacking energy: -448.562 Base-Backbone interact. energy: 0.032 local terms energy: -466.144650 where: bonds (distance) C4'-P energy: -80.523 bonds (distance) P-C4' energy: -85.346 flat angles C4'-P-C4' energy: -93.860 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -133.287 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1514.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.238894 (E_RNA) where: Base-Base interactions energy: -1057.870 where: short stacking energy: -434.735 Base-Backbone interact. energy: -0.234 local terms energy: -459.134605 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -85.440 flat angles C4'-P-C4' energy: -113.576 flat angles P-C4'-P energy: -59.159 tors. eta vs tors. theta energy: -133.960 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1326.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.011798 (E_RNA) where: Base-Base interactions energy: -922.352 where: short stacking energy: -366.441 Base-Backbone interact. energy: 1.306 local terms energy: -414.966143 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -79.119 flat angles C4'-P-C4' energy: -96.455 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: 9.723 (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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1263.435520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.435520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.810578 (E_RNA) where: Base-Base interactions energy: -863.346 where: short stacking energy: -356.746 Base-Backbone interact. energy: -1.102 local terms energy: -409.361768 where: bonds (distance) C4'-P energy: -78.694 bonds (distance) P-C4' energy: -79.368 flat angles C4'-P-C4' energy: -85.669 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -111.247 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1041.725041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.725041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.431464 (E_RNA) where: Base-Base interactions energy: -695.717 where: short stacking energy: -290.819 Base-Backbone interact. energy: -2.541 local terms energy: -350.173920 where: bonds (distance) C4'-P energy: -75.076 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -66.576 Dist. restrs. and SS energy: 6.706 (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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1007.784698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.335546 (E_RNA) where: Base-Base interactions energy: -665.314 where: short stacking energy: -269.527 Base-Backbone interact. energy: -0.623 local terms energy: -345.398151 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -63.025 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -823.745560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.745560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.873534 (E_RNA) where: Base-Base interactions energy: -526.168 where: short stacking energy: -206.744 Base-Backbone interact. energy: 0.138 local terms energy: -300.843812 where: bonds (distance) C4'-P energy: -80.529 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -37.546 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -752.408335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.408335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.161317 (E_RNA) where: Base-Base interactions energy: -477.225 where: short stacking energy: -197.201 Base-Backbone interact. energy: -0.846 local terms energy: -288.089931 where: bonds (distance) C4'-P energy: -77.303 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 13.753 (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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1607.851307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.851307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.992524 (E_RNA) where: Base-Base interactions energy: -1104.857 where: short stacking energy: -467.605 Base-Backbone interact. energy: 0.493 local terms energy: -509.627803 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -91.331 flat angles C4'-P-C4' energy: -106.394 flat angles P-C4'-P energy: -79.534 tors. eta vs tors. theta energy: -146.989 Dist. restrs. and SS energy: 6.141 (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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1565.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.454243 (E_RNA) where: Base-Base interactions energy: -1086.013 where: short stacking energy: -458.608 Base-Backbone interact. energy: -1.131 local terms energy: -490.310313 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -95.759 flat angles C4'-P-C4' energy: -94.380 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -141.786 Dist. restrs. and SS energy: 11.992 (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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1534.308571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.308571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.341793 (E_RNA) where: Base-Base interactions energy: -1058.534 where: short stacking energy: -450.450 Base-Backbone interact. energy: -0.535 local terms energy: -482.273745 where: bonds (distance) C4'-P energy: -79.705 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -101.040 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -140.487 Dist. restrs. and SS energy: 7.033 (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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1493.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.545937 (E_RNA) where: Base-Base interactions energy: -1045.860 where: short stacking energy: -429.662 Base-Backbone interact. energy: -1.133 local terms energy: -448.552837 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -74.719 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -123.786 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1350.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.779019 (E_RNA) where: Base-Base interactions energy: -956.374 where: short stacking energy: -389.242 Base-Backbone interact. energy: -3.771 local terms energy: -393.634044 where: bonds (distance) C4'-P energy: -62.485 bonds (distance) P-C4' energy: -73.416 flat angles C4'-P-C4' energy: -92.712 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -102.965 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1355.869569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.869569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.715720 (E_RNA) where: Base-Base interactions energy: -955.343 where: short stacking energy: -383.917 Base-Backbone interact. energy: 2.263 local terms energy: -416.635937 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -89.181 flat angles P-C4'-P energy: -59.685 tors. eta vs tors. theta energy: -115.348 Dist. restrs. and SS energy: 13.846 (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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1032.085922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.085922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.492600 (E_RNA) where: Base-Base interactions energy: -694.314 where: short stacking energy: -299.159 Base-Backbone interact. energy: -0.768 local terms energy: -342.410809 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -66.723 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1015.683700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.683700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.464002 (E_RNA) where: Base-Base interactions energy: -685.491 where: short stacking energy: -297.692 Base-Backbone interact. energy: 0.579 local terms energy: -335.552105 where: bonds (distance) C4'-P energy: -63.606 bonds (distance) P-C4' energy: -80.494 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 4.780 (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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -801.972236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.972236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.531489 (E_RNA) where: Base-Base interactions energy: -499.638 where: short stacking energy: -211.412 Base-Backbone interact. energy: 2.648 local terms energy: -313.541605 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -82.957 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -39.931 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -779.301578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.301578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.442504 (E_RNA) where: Base-Base interactions energy: -493.069 where: short stacking energy: -231.717 Base-Backbone interact. energy: 2.289 local terms energy: -300.662498 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -73.351 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1597.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.748385 (E_RNA) where: Base-Base interactions energy: -1106.931 where: short stacking energy: -449.160 Base-Backbone interact. energy: -2.395 local terms energy: -498.422437 where: bonds (distance) C4'-P energy: -85.031 bonds (distance) P-C4' energy: -92.999 flat angles C4'-P-C4' energy: -107.953 flat angles P-C4'-P energy: -76.852 tors. eta vs tors. theta energy: -135.588 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1567.907543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.907543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.340375 (E_RNA) where: Base-Base interactions energy: -1065.253 where: short stacking energy: -461.161 Base-Backbone interact. energy: -1.017 local terms energy: -507.071179 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -92.864 flat angles C4'-P-C4' energy: -112.301 flat angles P-C4'-P energy: -77.056 tors. eta vs tors. theta energy: -142.327 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1505.232054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.232054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.451146 (E_RNA) where: Base-Base interactions energy: -1048.228 where: short stacking energy: -442.402 Base-Backbone interact. energy: -0.065 local terms energy: -459.158186 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -72.718 flat angles C4'-P-C4' energy: -102.025 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -140.758 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1480.080809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.080809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.579245 (E_RNA) where: Base-Base interactions energy: -1024.865 where: short stacking energy: -435.127 Base-Backbone interact. energy: -4.808 local terms energy: -456.905658 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -97.636 flat angles P-C4'-P energy: -59.645 tors. eta vs tors. theta energy: -144.911 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1325.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.016499 (E_RNA) where: Base-Base interactions energy: -908.417 where: short stacking energy: -382.423 Base-Backbone interact. energy: -3.218 local terms energy: -425.381199 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -87.664 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -114.564 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1278.376868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.376868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.916150 (E_RNA) where: Base-Base interactions energy: -904.785 where: short stacking energy: -364.289 Base-Backbone interact. energy: -0.089 local terms energy: -377.042016 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -81.523 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -86.087 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1072.385243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.385243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.882416 (E_RNA) where: Base-Base interactions energy: -713.929 where: short stacking energy: -326.247 Base-Backbone interact. energy: 0.318 local terms energy: -361.271262 where: bonds (distance) C4'-P energy: -61.811 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -82.234 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -79.404 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1024.443336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.443336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.887140 (E_RNA) where: Base-Base interactions energy: -699.400 where: short stacking energy: -277.837 Base-Backbone interact. energy: -3.539 local terms energy: -329.948047 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -70.932 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -49.847 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: 8.444 (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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -792.595418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.595418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.024309 (E_RNA) where: Base-Base interactions energy: -487.928 where: short stacking energy: -208.624 Base-Backbone interact. energy: 2.184 local terms energy: -312.280028 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -80.790 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -773.533040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.533040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.686502 (E_RNA) where: Base-Base interactions energy: -490.984 where: short stacking energy: -218.967 Base-Backbone interact. energy: -0.127 local terms energy: -293.575891 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1609.570773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.570773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.030130 (E_RNA) where: Base-Base interactions energy: -1128.743 where: short stacking energy: -456.988 Base-Backbone interact. energy: -2.735 local terms energy: -488.552085 where: bonds (distance) C4'-P energy: -91.419 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -97.772 flat angles P-C4'-P energy: -76.227 tors. eta vs tors. theta energy: -140.767 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1567.175075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.175075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.922723 (E_RNA) where: Base-Base interactions energy: -1086.364 where: short stacking energy: -448.763 Base-Backbone interact. energy: 1.872 local terms energy: -484.430624 where: bonds (distance) C4'-P energy: -80.970 bonds (distance) P-C4' energy: -90.422 flat angles C4'-P-C4' energy: -107.495 flat angles P-C4'-P energy: -72.322 tors. eta vs tors. theta energy: -133.222 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1547.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.140936 (E_RNA) where: Base-Base interactions energy: -1059.411 where: short stacking energy: -454.959 Base-Backbone interact. energy: 3.594 local terms energy: -499.324036 where: bonds (distance) C4'-P energy: -91.277 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -100.656 flat angles P-C4'-P energy: -80.200 tors. eta vs tors. theta energy: -136.150 Dist. restrs. and SS energy: 7.316 (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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1495.864274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.864274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.552534 (E_RNA) where: Base-Base interactions energy: -1052.777 where: short stacking energy: -439.138 Base-Backbone interact. energy: -0.338 local terms energy: -448.437718 where: bonds (distance) C4'-P energy: -82.060 bonds (distance) P-C4' energy: -86.986 flat angles C4'-P-C4' energy: -88.265 flat angles P-C4'-P energy: -52.779 tors. eta vs tors. theta energy: -138.347 Dist. restrs. and SS energy: 5.688 (S_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: 271 Temperature: 1.100000 Total energy: -1310.200312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.200312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.262976 (E_RNA) where: Base-Base interactions energy: -884.726 where: short stacking energy: -375.780 Base-Backbone interact. energy: -0.614 local terms energy: -439.923438 where: bonds (distance) C4'-P energy: -89.749 bonds (distance) P-C4' energy: -96.000 flat angles C4'-P-C4' energy: -99.391 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -102.030 Dist. restrs. and SS energy: 15.063 (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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1263.860999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.860999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.277855 (E_RNA) where: Base-Base interactions energy: -885.560 where: short stacking energy: -365.576 Base-Backbone interact. energy: -3.381 local terms energy: -383.336607 where: bonds (distance) C4'-P energy: -67.723 bonds (distance) P-C4' energy: -81.966 flat angles C4'-P-C4' energy: -84.202 flat angles P-C4'-P energy: -57.270 tors. eta vs tors. theta energy: -92.176 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. 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: -1054.635664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.352416 (E_RNA) where: Base-Base interactions energy: -689.788 where: short stacking energy: -290.892 Base-Backbone interact. energy: -0.584 local terms energy: -367.980138 where: bonds (distance) C4'-P energy: -88.499 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -82.203 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1033.574553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.574553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.764342 (E_RNA) where: Base-Base interactions energy: -685.849 where: short stacking energy: -288.459 Base-Backbone interact. energy: 2.677 local terms energy: -355.592222 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -88.471 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -72.371 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: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -822.307680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.307680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.837403 (E_RNA) where: Base-Base interactions energy: -534.928 where: short stacking energy: -249.684 Base-Backbone interact. energy: 5.393 local terms energy: -297.303094 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -68.105 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -744.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.300206 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -211.349 Base-Backbone interact. energy: -2.524 local terms energy: -317.789724 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -85.529 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1581.893330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.893330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.799710 (E_RNA) where: Base-Base interactions energy: -1102.372 where: short stacking energy: -428.296 Base-Backbone interact. energy: 1.096 local terms energy: -490.523902 where: bonds (distance) C4'-P energy: -97.167 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -105.068 flat angles P-C4'-P energy: -68.379 tors. eta vs tors. theta energy: -132.787 Dist. restrs. and SS energy: 9.906 (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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1560.427295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.427295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.491011 (E_RNA) where: Base-Base interactions energy: -1084.298 where: short stacking energy: -445.117 Base-Backbone interact. energy: -2.871 local terms energy: -476.321634 where: bonds (distance) C4'-P energy: -86.597 bonds (distance) P-C4' energy: -88.388 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -63.689 tors. eta vs tors. theta energy: -133.768 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1525.916045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.916045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.031008 (E_RNA) where: Base-Base interactions energy: -1057.171 where: short stacking energy: -448.457 Base-Backbone interact. energy: -2.172 local terms energy: -473.688297 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -93.319 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -139.112 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1416.304646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.304646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.740755 (E_RNA) where: Base-Base interactions energy: -953.530 where: short stacking energy: -402.620 Base-Backbone interact. energy: -1.027 local terms energy: -468.183133 where: bonds (distance) C4'-P energy: -80.623 bonds (distance) P-C4' energy: -89.465 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -68.683 tors. eta vs tors. theta energy: -129.053 Dist. restrs. and SS energy: 6.436 (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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1338.650121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.650121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.903741 (E_RNA) where: Base-Base interactions energy: -925.594 where: short stacking energy: -393.094 Base-Backbone interact. energy: -2.676 local terms energy: -412.633983 where: bonds (distance) C4'-P energy: -79.171 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -83.831 flat angles P-C4'-P energy: -68.859 tors. eta vs tors. theta energy: -112.686 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1261.976771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.976771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.630370 (E_RNA) where: Base-Base interactions energy: -851.520 where: short stacking energy: -353.175 Base-Backbone interact. energy: 0.184 local terms energy: -420.294167 where: bonds (distance) C4'-P energy: -78.329 bonds (distance) P-C4' energy: -90.927 flat angles C4'-P-C4' energy: -97.474 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -101.685 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1058.474540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.474540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.529967 (E_RNA) where: Base-Base interactions energy: -701.942 where: short stacking energy: -293.876 Base-Backbone interact. energy: -4.167 local terms energy: -360.420877 where: bonds (distance) C4'-P energy: -75.147 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -49.927 tors. eta vs tors. theta energy: -75.768 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1017.938824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.938824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.408106 (E_RNA) where: Base-Base interactions energy: -666.199 where: short stacking energy: -254.864 Base-Backbone interact. energy: -1.251 local terms energy: -352.958194 where: bonds (distance) C4'-P energy: -80.221 bonds (distance) P-C4' energy: -80.483 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -53.163 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -813.201562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.201562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.923548 (E_RNA) where: Base-Base interactions energy: -513.451 where: short stacking energy: -219.776 Base-Backbone interact. energy: -2.513 local terms energy: -300.960344 where: bonds (distance) C4'-P energy: -78.407 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -61.410 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -746.675304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.675304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.188313 (E_RNA) where: Base-Base interactions energy: -457.947 where: short stacking energy: -185.048 Base-Backbone interact. energy: -0.558 local terms energy: -301.683627 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 13.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1602.807209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.807209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.586553 (E_RNA) where: Base-Base interactions energy: -1112.704 where: short stacking energy: -458.883 Base-Backbone interact. energy: 1.216 local terms energy: -502.098087 where: bonds (distance) C4'-P energy: -95.078 bonds (distance) P-C4' energy: -83.493 flat angles C4'-P-C4' energy: -113.807 flat angles P-C4'-P energy: -65.601 tors. eta vs tors. theta energy: -144.119 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1542.926724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.926724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.139583 (E_RNA) where: Base-Base interactions energy: -1090.555 where: short stacking energy: -430.853 Base-Backbone interact. energy: -1.589 local terms energy: -452.995646 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -88.765 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -63.637 tors. eta vs tors. theta energy: -131.272 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1526.848388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.848388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.782671 (E_RNA) where: Base-Base interactions energy: -1038.426 where: short stacking energy: -436.850 Base-Backbone interact. energy: 3.676 local terms energy: -498.032859 where: bonds (distance) C4'-P energy: -89.504 bonds (distance) P-C4' energy: -99.275 flat angles C4'-P-C4' energy: -109.953 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -133.596 Dist. restrs. and SS energy: 5.934 (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: 273 Temperature: 1.050000 Total energy: -1473.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.713428 (E_RNA) where: Base-Base interactions energy: -1008.085 where: short stacking energy: -433.378 Base-Backbone interact. energy: -1.276 local terms energy: -475.352474 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -86.336 flat angles C4'-P-C4' energy: -94.836 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -136.400 Dist. restrs. and SS energy: 10.744 (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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1365.283110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.283110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.278261 (E_RNA) where: Base-Base interactions energy: -936.619 where: short stacking energy: -392.243 Base-Backbone interact. energy: 2.275 local terms energy: -433.933647 where: bonds (distance) C4'-P energy: -79.586 bonds (distance) P-C4' energy: -87.685 flat angles C4'-P-C4' energy: -84.619 flat angles P-C4'-P energy: -68.226 tors. eta vs tors. theta energy: -113.818 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1238.294388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.294388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.684337 (E_RNA) where: Base-Base interactions energy: -875.142 where: short stacking energy: -354.984 Base-Backbone interact. energy: 5.414 local terms energy: -378.956057 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -80.431 flat angles C4'-P-C4' energy: -88.049 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1071.720805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.720805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.649418 (E_RNA) where: Base-Base interactions energy: -735.962 where: short stacking energy: -306.982 Base-Backbone interact. energy: 1.267 local terms energy: -345.954615 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1020.845157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.845157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.901870 (E_RNA) where: Base-Base interactions energy: -688.015 where: short stacking energy: -298.336 Base-Backbone interact. energy: -1.172 local terms energy: -334.714974 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -87.801 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 3.057 (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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -806.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.212786 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -214.419 Base-Backbone interact. energy: 0.145 local terms energy: -306.888578 where: bonds (distance) C4'-P energy: -64.131 bonds (distance) P-C4' energy: -79.146 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 6.081 (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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -747.240191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.240191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.319519 (E_RNA) where: Base-Base interactions energy: -492.270 where: short stacking energy: -215.523 Base-Backbone interact. energy: 5.820 local terms energy: -268.869739 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1623.397439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.397439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.596337 (E_RNA) where: Base-Base interactions energy: -1122.296 where: short stacking energy: -472.217 Base-Backbone interact. energy: -2.474 local terms energy: -500.826933 where: bonds (distance) C4'-P energy: -89.139 bonds (distance) P-C4' energy: -94.083 flat angles C4'-P-C4' energy: -104.172 flat angles P-C4'-P energy: -70.011 tors. eta vs tors. theta energy: -143.423 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1567.212884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.212884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.495859 (E_RNA) where: Base-Base interactions energy: -1084.897 where: short stacking energy: -429.967 Base-Backbone interact. energy: -3.416 local terms energy: -491.183234 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -87.527 flat angles C4'-P-C4' energy: -103.763 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -143.268 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1510.097729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.097729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.025652 (E_RNA) where: Base-Base interactions energy: -1061.044 where: short stacking energy: -429.750 Base-Backbone interact. energy: -0.691 local terms energy: -456.290062 where: bonds (distance) C4'-P energy: -84.200 bonds (distance) P-C4' energy: -83.162 flat angles C4'-P-C4' energy: -98.555 flat angles P-C4'-P energy: -60.689 tors. eta vs tors. theta energy: -129.684 Dist. restrs. and SS energy: 7.928 (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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1436.982786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.982786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.314013 (E_RNA) where: Base-Base interactions energy: -1001.483 where: short stacking energy: -408.971 Base-Backbone interact. energy: 0.719 local terms energy: -442.550675 where: bonds (distance) C4'-P energy: -83.033 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -91.603 flat angles P-C4'-P energy: -59.996 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1379.631610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.631610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.034891 (E_RNA) where: Base-Base interactions energy: -942.507 where: short stacking energy: -377.569 Base-Backbone interact. energy: -1.999 local terms energy: -436.529094 where: bonds (distance) C4'-P energy: -82.770 bonds (distance) P-C4' energy: -82.593 flat angles C4'-P-C4' energy: -101.145 flat angles P-C4'-P energy: -53.952 tors. eta vs tors. theta energy: -116.068 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1270.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.816235 (E_RNA) where: Base-Base interactions energy: -883.321 where: short stacking energy: -350.234 Base-Backbone interact. energy: 0.985 local terms energy: -402.481051 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -90.540 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -102.436 Dist. restrs. and SS energy: 14.016 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1137.849706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.849706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.626939 (E_RNA) where: Base-Base interactions energy: -759.122 where: short stacking energy: -317.692 Base-Backbone interact. energy: -2.097 local terms energy: -379.408442 where: bonds (distance) C4'-P energy: -79.388 bonds (distance) P-C4' energy: -86.681 flat angles C4'-P-C4' energy: -84.355 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -86.925 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1023.362580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.362580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.241945 (E_RNA) where: Base-Base interactions energy: -678.862 where: short stacking energy: -263.316 Base-Backbone interact. energy: -2.570 local terms energy: -343.810151 where: bonds (distance) C4'-P energy: -70.195 bonds (distance) P-C4' energy: -81.261 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -51.491 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -789.333505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.333505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.795620 (E_RNA) where: Base-Base interactions energy: -491.245 where: short stacking energy: -228.180 Base-Backbone interact. energy: 5.223 local terms energy: -306.772939 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -94.866 flat angles C4'-P-C4' energy: -77.329 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -733.934645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.934645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.076038 (E_RNA) where: Base-Base interactions energy: -492.854 where: short stacking energy: -211.117 Base-Backbone interact. energy: -1.047 local terms energy: -253.174489 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -73.853 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1630.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.365782 (E_RNA) where: Base-Base interactions energy: -1131.080 where: short stacking energy: -468.118 Base-Backbone interact. energy: -3.381 local terms energy: -498.904945 where: bonds (distance) C4'-P energy: -89.320 bonds (distance) P-C4' energy: -89.622 flat angles C4'-P-C4' energy: -106.586 flat angles P-C4'-P energy: -64.594 tors. eta vs tors. theta energy: -148.783 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1565.243499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.243499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.337950 (E_RNA) where: Base-Base interactions energy: -1067.135 where: short stacking energy: -465.344 Base-Backbone interact. energy: -0.543 local terms energy: -506.660366 where: bonds (distance) C4'-P energy: -98.064 bonds (distance) P-C4' energy: -88.777 flat angles C4'-P-C4' energy: -103.228 flat angles P-C4'-P energy: -73.344 tors. eta vs tors. theta energy: -143.247 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1529.618613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.618613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.144666 (E_RNA) where: Base-Base interactions energy: -1052.719 where: short stacking energy: -442.935 Base-Backbone interact. energy: -2.979 local terms energy: -476.446605 where: bonds (distance) C4'-P energy: -88.883 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -96.092 flat angles P-C4'-P energy: -62.010 tors. eta vs tors. theta energy: -140.806 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1452.598646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.598646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.557004 (E_RNA) where: Base-Base interactions energy: -1005.705 where: short stacking energy: -423.991 Base-Backbone interact. energy: 0.302 local terms energy: -453.154025 where: bonds (distance) C4'-P energy: -81.148 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -100.560 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -135.766 Dist. restrs. and SS energy: 5.958 (S_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: 275 Temperature: 1.100000 Total energy: -1354.890191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.890191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.923423 (E_RNA) where: Base-Base interactions energy: -947.664 where: short stacking energy: -362.111 Base-Backbone interact. energy: -3.121 local terms energy: -408.137883 where: bonds (distance) C4'-P energy: -88.402 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -89.541 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -99.449 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1250.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.962314 (E_RNA) where: Base-Base interactions energy: -893.747 where: short stacking energy: -361.166 Base-Backbone interact. energy: -1.384 local terms energy: -367.831779 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -79.708 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -101.567 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1128.975995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.946431 (E_RNA) where: Base-Base interactions energy: -767.781 where: short stacking energy: -317.033 Base-Backbone interact. energy: -0.945 local terms energy: -366.220938 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -86.078 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1014.445626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.603521 (E_RNA) where: Base-Base interactions energy: -687.155 where: short stacking energy: -274.071 Base-Backbone interact. energy: -2.489 local terms energy: -331.959800 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -896.491503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.491503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.100625 (E_RNA) where: Base-Base interactions energy: -550.751 where: short stacking energy: -230.930 Base-Backbone interact. energy: -1.569 local terms energy: -345.780583 where: bonds (distance) C4'-P energy: -93.244 bonds (distance) P-C4' energy: -78.745 flat angles C4'-P-C4' energy: -84.296 flat angles P-C4'-P energy: -45.225 tors. eta vs tors. theta energy: -44.271 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -740.457130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.670616 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -237.730 Base-Backbone interact. energy: 1.390 local terms energy: -268.369943 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 24.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1614.677508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.677508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.378213 (E_RNA) where: Base-Base interactions energy: -1120.266 where: short stacking energy: -476.689 Base-Backbone interact. energy: -1.471 local terms energy: -494.640726 where: bonds (distance) C4'-P energy: -91.062 bonds (distance) P-C4' energy: -87.633 flat angles C4'-P-C4' energy: -111.150 flat angles P-C4'-P energy: -62.308 tors. eta vs tors. theta energy: -142.487 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1558.135870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.135870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.284166 (E_RNA) where: Base-Base interactions energy: -1086.351 where: short stacking energy: -464.687 Base-Backbone interact. energy: -2.726 local terms energy: -478.207063 where: bonds (distance) C4'-P energy: -87.529 bonds (distance) P-C4' energy: -86.790 flat angles C4'-P-C4' energy: -98.453 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -144.657 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1543.142704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.142704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.883451 (E_RNA) where: Base-Base interactions energy: -1079.899 where: short stacking energy: -439.905 Base-Backbone interact. energy: -0.926 local terms energy: -467.058917 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -85.945 flat angles C4'-P-C4' energy: -105.028 flat angles P-C4'-P energy: -74.178 tors. eta vs tors. theta energy: -132.110 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1444.841988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.841988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.863388 (E_RNA) where: Base-Base interactions energy: -1014.440 where: short stacking energy: -410.355 Base-Backbone interact. energy: 0.447 local terms energy: -436.870739 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -82.719 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -60.635 tors. eta vs tors. theta energy: -121.786 Dist. restrs. and SS energy: 6.021 (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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1379.909885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.909885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.146039 (E_RNA) where: Base-Base interactions energy: -954.339 where: short stacking energy: -424.004 Base-Backbone interact. energy: 0.576 local terms energy: -433.382654 where: bonds (distance) C4'-P energy: -88.377 bonds (distance) P-C4' energy: -71.922 flat angles C4'-P-C4' energy: -83.641 flat angles P-C4'-P energy: -65.403 tors. eta vs tors. theta energy: -124.040 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1266.860390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.860390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.012624 (E_RNA) where: Base-Base interactions energy: -881.129 where: short stacking energy: -350.435 Base-Backbone interact. energy: -0.634 local terms energy: -394.250018 where: bonds (distance) C4'-P energy: -79.615 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -105.442 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1090.111895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.111895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.338009 (E_RNA) where: Base-Base interactions energy: -728.729 where: short stacking energy: -306.446 Base-Backbone interact. energy: -1.946 local terms energy: -366.662309 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -77.782 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1000.812698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.812698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.838015 (E_RNA) where: Base-Base interactions energy: -662.257 where: short stacking energy: -275.483 Base-Backbone interact. energy: -3.644 local terms energy: -336.937037 where: bonds (distance) C4'-P energy: -76.766 bonds (distance) P-C4' energy: -83.052 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -59.113 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -875.216467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.019193 (E_RNA) where: Base-Base interactions energy: -578.961 where: short stacking energy: -238.675 Base-Backbone interact. energy: -0.704 local terms energy: -300.354028 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -76.607 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -44.950 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -790.216998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.216998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.511259 (E_RNA) where: Base-Base interactions energy: -515.565 where: short stacking energy: -225.740 Base-Backbone interact. energy: 3.833 local terms energy: -294.779171 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -83.478 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1619.795064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.795064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.481056 (E_RNA) where: Base-Base interactions energy: -1114.654 where: short stacking energy: -475.065 Base-Backbone interact. energy: -2.042 local terms energy: -505.784756 where: bonds (distance) C4'-P energy: -93.363 bonds (distance) P-C4' energy: -86.567 flat angles C4'-P-C4' energy: -105.496 flat angles P-C4'-P energy: -75.328 tors. eta vs tors. theta energy: -145.032 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1553.325380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.325380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.294124 (E_RNA) where: Base-Base interactions energy: -1087.598 where: short stacking energy: -458.231 Base-Backbone interact. energy: -1.114 local terms energy: -473.582457 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -89.343 flat angles C4'-P-C4' energy: -93.262 flat angles P-C4'-P energy: -68.866 tors. eta vs tors. theta energy: -135.838 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1551.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.137627 (E_RNA) where: Base-Base interactions energy: -1058.969 where: short stacking energy: -444.451 Base-Backbone interact. energy: -3.649 local terms energy: -497.519306 where: bonds (distance) C4'-P energy: -94.699 bonds (distance) P-C4' energy: -96.196 flat angles C4'-P-C4' energy: -104.184 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -141.446 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1455.603405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.603405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.421644 (E_RNA) where: Base-Base interactions energy: -1008.033 where: short stacking energy: -426.919 Base-Backbone interact. energy: -0.584 local terms energy: -453.804609 where: bonds (distance) C4'-P energy: -76.240 bonds (distance) P-C4' energy: -87.609 flat angles C4'-P-C4' energy: -96.420 flat angles P-C4'-P energy: -60.447 tors. eta vs tors. theta energy: -133.088 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1392.036952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.036952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.581553 (E_RNA) where: Base-Base interactions energy: -971.288 where: short stacking energy: -398.471 Base-Backbone interact. energy: -1.165 local terms energy: -426.127975 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -83.877 flat angles C4'-P-C4' energy: -92.458 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -117.755 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1267.469788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.469788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.426556 (E_RNA) where: Base-Base interactions energy: -859.496 where: short stacking energy: -351.647 Base-Backbone interact. energy: -2.760 local terms energy: -413.170205 where: bonds (distance) C4'-P energy: -97.796 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -96.643 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -93.111 Dist. restrs. and SS energy: 7.957 (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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1085.985298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.985298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.728961 (E_RNA) where: Base-Base interactions energy: -751.953 where: short stacking energy: -324.786 Base-Backbone interact. energy: 0.586 local terms energy: -340.362850 where: bonds (distance) C4'-P energy: -82.760 bonds (distance) P-C4' energy: -72.127 flat angles C4'-P-C4' energy: -71.362 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1076.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.324119 (E_RNA) where: Base-Base interactions energy: -729.391 where: short stacking energy: -308.072 Base-Backbone interact. energy: -1.183 local terms energy: -352.750377 where: bonds (distance) C4'-P energy: -79.667 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -90.079 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -869.230862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.230862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.335720 (E_RNA) where: Base-Base interactions energy: -560.527 where: short stacking energy: -210.126 Base-Backbone interact. energy: 3.325 local terms energy: -320.134150 where: bonds (distance) C4'-P energy: -84.158 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -801.527115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.527115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.106399 (E_RNA) where: Base-Base interactions energy: -509.979 where: short stacking energy: -202.551 Base-Backbone interact. energy: 5.505 local terms energy: -306.632526 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 9.579 (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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1620.107821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.827498 (E_RNA) where: Base-Base interactions energy: -1123.412 where: short stacking energy: -448.691 Base-Backbone interact. energy: -2.552 local terms energy: -495.863942 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -93.968 flat angles C4'-P-C4' energy: -100.717 flat angles P-C4'-P energy: -71.234 tors. eta vs tors. theta energy: -140.521 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1559.594750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.594750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.971192 (E_RNA) where: Base-Base interactions energy: -1058.575 where: short stacking energy: -455.387 Base-Backbone interact. energy: -1.115 local terms energy: -509.281554 where: bonds (distance) C4'-P energy: -84.300 bonds (distance) P-C4' energy: -91.286 flat angles C4'-P-C4' energy: -105.746 flat angles P-C4'-P energy: -79.407 tors. eta vs tors. theta energy: -148.542 Dist. restrs. and SS energy: 9.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1541.802983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.802983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.098524 (E_RNA) where: Base-Base interactions energy: -1066.912 where: short stacking energy: -457.056 Base-Backbone interact. energy: -2.023 local terms energy: -480.163802 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -103.472 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -147.421 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1439.766341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.766341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.604415 (E_RNA) where: Base-Base interactions energy: -993.404 where: short stacking energy: -411.196 Base-Backbone interact. energy: -2.954 local terms energy: -450.246704 where: bonds (distance) C4'-P energy: -86.797 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -100.725 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -124.183 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1377.465042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.465042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.662667 (E_RNA) where: Base-Base interactions energy: -945.274 where: short stacking energy: -347.328 Base-Backbone interact. energy: 0.261 local terms energy: -436.649616 where: bonds (distance) C4'-P energy: -91.077 bonds (distance) P-C4' energy: -83.185 flat angles C4'-P-C4' energy: -94.325 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1323.638224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.638224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.180872 (E_RNA) where: Base-Base interactions energy: -926.129 where: short stacking energy: -370.125 Base-Backbone interact. energy: 3.071 local terms energy: -410.122852 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -88.798 flat angles C4'-P-C4' energy: -86.167 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -102.451 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1072.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.540262 (E_RNA) where: Base-Base interactions energy: -709.108 where: short stacking energy: -314.927 Base-Backbone interact. energy: 0.570 local terms energy: -367.001977 where: bonds (distance) C4'-P energy: -75.827 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -85.557 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -84.522 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1020.646105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.646105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.089759 (E_RNA) where: Base-Base interactions energy: -691.001 where: short stacking energy: -270.846 Base-Backbone interact. energy: 2.729 local terms energy: -334.818081 where: bonds (distance) C4'-P energy: -84.629 bonds (distance) P-C4' energy: -82.561 flat angles C4'-P-C4' energy: -80.235 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -49.451 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -955.155446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.155446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.373977 (E_RNA) where: Base-Base interactions energy: -628.154 where: short stacking energy: -261.887 Base-Backbone interact. energy: 1.364 local terms energy: -336.583862 where: bonds (distance) C4'-P energy: -78.066 bonds (distance) P-C4' energy: -75.917 flat angles C4'-P-C4' energy: -72.709 flat angles P-C4'-P energy: -53.925 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -850.080738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.080738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.471333 (E_RNA) where: Base-Base interactions energy: -533.873 where: short stacking energy: -229.408 Base-Backbone interact. energy: -1.726 local terms energy: -317.872518 where: bonds (distance) C4'-P energy: -78.035 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -80.409 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1644.104641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.104641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.915192 (E_RNA) where: Base-Base interactions energy: -1135.148 where: short stacking energy: -470.703 Base-Backbone interact. energy: -2.080 local terms energy: -508.687009 where: bonds (distance) C4'-P energy: -95.280 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -110.039 flat angles P-C4'-P energy: -75.382 tors. eta vs tors. theta energy: -140.814 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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1578.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.061653 (E_RNA) where: Base-Base interactions energy: -1097.277 where: short stacking energy: -443.837 Base-Backbone interact. energy: -2.665 local terms energy: -484.119191 where: bonds (distance) C4'-P energy: -79.764 bonds (distance) P-C4' energy: -93.671 flat angles C4'-P-C4' energy: -102.939 flat angles P-C4'-P energy: -72.945 tors. eta vs tors. theta energy: -134.799 Dist. restrs. and SS energy: 5.380 (S_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: -1565.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.269077 (E_RNA) where: Base-Base interactions energy: -1067.341 where: short stacking energy: -470.022 Base-Backbone interact. energy: -0.275 local terms energy: -505.653033 where: bonds (distance) C4'-P energy: -86.110 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -69.936 tors. eta vs tors. theta energy: -151.435 Dist. restrs. and SS energy: 8.180 (S_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: 279 Temperature: 1.050000 Total energy: -1422.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.383793 (E_RNA) where: Base-Base interactions energy: -985.564 where: short stacking energy: -395.171 Base-Backbone interact. energy: -0.317 local terms energy: -440.502665 where: bonds (distance) C4'-P energy: -93.313 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -91.235 flat angles P-C4'-P energy: -69.344 tors. eta vs tors. theta energy: -108.886 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1405.796520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.796520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.759717 (E_RNA) where: Base-Base interactions energy: -987.683 where: short stacking energy: -387.378 Base-Backbone interact. energy: -2.226 local terms energy: -422.850237 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -77.275 flat angles C4'-P-C4' energy: -95.603 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -119.080 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1228.397124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.397124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.926655 (E_RNA) where: Base-Base interactions energy: -849.599 where: short stacking energy: -344.321 Base-Backbone interact. energy: 1.868 local terms energy: -388.196156 where: bonds (distance) C4'-P energy: -75.805 bonds (distance) P-C4' energy: -85.798 flat angles C4'-P-C4' energy: -72.749 flat angles P-C4'-P energy: -61.255 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1063.761992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.761992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.885360 (E_RNA) where: Base-Base interactions energy: -707.287 where: short stacking energy: -293.104 Base-Backbone interact. energy: 0.911 local terms energy: -364.508513 where: bonds (distance) C4'-P energy: -72.838 bonds (distance) P-C4' energy: -84.866 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -69.915 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -987.750155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.750155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.428516 (E_RNA) where: Base-Base interactions energy: -674.468 where: short stacking energy: -261.815 Base-Backbone interact. energy: 0.105 local terms energy: -317.065076 where: bonds (distance) C4'-P energy: -74.036 bonds (distance) P-C4' energy: -87.912 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -937.237633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.237633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.084508 (E_RNA) where: Base-Base interactions energy: -638.585 where: short stacking energy: -258.317 Base-Backbone interact. energy: -0.896 local terms energy: -299.603516 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -59.160 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -836.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.069145 (E_RNA) where: Base-Base interactions energy: -530.715 where: short stacking energy: -220.585 Base-Backbone interact. energy: -1.404 local terms energy: -306.949771 where: bonds (distance) C4'-P energy: -62.978 bonds (distance) P-C4' energy: -68.202 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -46.290 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: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1601.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.252984 (E_RNA) where: Base-Base interactions energy: -1112.888 where: short stacking energy: -457.947 Base-Backbone interact. energy: -4.639 local terms energy: -493.726631 where: bonds (distance) C4'-P energy: -88.464 bonds (distance) P-C4' energy: -97.917 flat angles C4'-P-C4' energy: -95.676 flat angles P-C4'-P energy: -73.689 tors. eta vs tors. theta energy: -137.981 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1580.580954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.580954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.221160 (E_RNA) where: Base-Base interactions energy: -1089.421 where: short stacking energy: -450.348 Base-Backbone interact. energy: -3.785 local terms energy: -490.015651 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -74.812 tors. eta vs tors. theta energy: -140.921 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1540.951101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.951101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.846146 (E_RNA) where: Base-Base interactions energy: -1054.609 where: short stacking energy: -471.486 Base-Backbone interact. energy: -0.977 local terms energy: -492.259283 where: bonds (distance) C4'-P energy: -91.347 bonds (distance) P-C4' energy: -87.235 flat angles C4'-P-C4' energy: -91.942 flat angles P-C4'-P energy: -71.754 tors. eta vs tors. theta energy: -149.981 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1393.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.868102 (E_RNA) where: Base-Base interactions energy: -964.952 where: short stacking energy: -385.324 Base-Backbone interact. energy: -3.730 local terms energy: -427.185557 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -92.111 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -110.686 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1359.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.970933 (E_RNA) where: Base-Base interactions energy: -923.214 where: short stacking energy: -396.819 Base-Backbone interact. energy: -2.569 local terms energy: -443.187599 where: bonds (distance) C4'-P energy: -88.587 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -127.735 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1241.038179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.038179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.563005 (E_RNA) where: Base-Base interactions energy: -849.696 where: short stacking energy: -342.479 Base-Backbone interact. energy: 3.128 local terms energy: -403.994469 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -92.642 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -62.487 tors. eta vs tors. theta energy: -90.451 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1055.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.576954 (E_RNA) where: Base-Base interactions energy: -685.046 where: short stacking energy: -295.949 Base-Backbone interact. energy: -1.722 local terms energy: -373.808388 where: bonds (distance) C4'-P energy: -77.309 bonds (distance) P-C4' energy: -88.178 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -963.117550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.497024 (E_RNA) where: Base-Base interactions energy: -645.438 where: short stacking energy: -276.986 Base-Backbone interact. energy: 2.093 local terms energy: -329.151859 where: bonds (distance) C4'-P energy: -80.401 bonds (distance) P-C4' energy: -76.128 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 9.379 (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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -990.297661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.297661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.985189 (E_RNA) where: Base-Base interactions energy: -672.730 where: short stacking energy: -289.159 Base-Backbone interact. energy: -1.550 local terms energy: -318.705660 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -75.266 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -72.099 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -845.626765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.626765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.324619 (E_RNA) where: Base-Base interactions energy: -542.304 where: short stacking energy: -238.911 Base-Backbone interact. energy: -1.188 local terms energy: -305.833040 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -73.232 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1591.557689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.557689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.302038 (E_RNA) where: Base-Base interactions energy: -1106.465 where: short stacking energy: -451.819 Base-Backbone interact. energy: -0.741 local terms energy: -492.096054 where: bonds (distance) C4'-P energy: -87.104 bonds (distance) P-C4' energy: -92.789 flat angles C4'-P-C4' energy: -98.171 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -137.801 Dist. restrs. and SS energy: 7.744 (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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1574.382667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.382667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.051627 (E_RNA) where: Base-Base interactions energy: -1100.448 where: short stacking energy: -459.235 Base-Backbone interact. energy: 0.391 local terms energy: -476.995086 where: bonds (distance) C4'-P energy: -83.147 bonds (distance) P-C4' energy: -97.688 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -54.594 tors. eta vs tors. theta energy: -136.839 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1500.364746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.364746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.717937 (E_RNA) where: Base-Base interactions energy: -1039.493 where: short stacking energy: -452.195 Base-Backbone interact. energy: 1.091 local terms energy: -469.315786 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -88.495 flat angles C4'-P-C4' energy: -97.321 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -142.267 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1414.146794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.146794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.086455 (E_RNA) where: Base-Base interactions energy: -1001.338 where: short stacking energy: -424.392 Base-Backbone interact. energy: 0.647 local terms energy: -416.394638 where: bonds (distance) C4'-P energy: -76.144 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -91.735 flat angles P-C4'-P energy: -68.157 tors. eta vs tors. theta energy: -117.658 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1348.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.690098 (E_RNA) where: Base-Base interactions energy: -944.252 where: short stacking energy: -404.759 Base-Backbone interact. energy: -1.130 local terms energy: -411.307833 where: bonds (distance) C4'-P energy: -82.740 bonds (distance) P-C4' energy: -81.325 flat angles C4'-P-C4' energy: -83.307 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -116.645 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1271.023052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.023052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.311759 (E_RNA) where: Base-Base interactions energy: -893.111 where: short stacking energy: -356.447 Base-Backbone interact. energy: 5.435 local terms energy: -397.635765 where: bonds (distance) C4'-P energy: -76.580 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -85.070 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: 14.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1072.891610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.891610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.751706 (E_RNA) where: Base-Base interactions energy: -723.678 where: short stacking energy: -295.577 Base-Backbone interact. energy: -1.026 local terms energy: -356.047235 where: bonds (distance) C4'-P energy: -77.199 bonds (distance) P-C4' energy: -76.878 flat angles C4'-P-C4' energy: -82.526 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -935.939468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.939468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.513793 (E_RNA) where: Base-Base interactions energy: -620.302 where: short stacking energy: -263.179 Base-Backbone interact. energy: -1.090 local terms energy: -318.121685 where: bonds (distance) C4'-P energy: -76.038 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -54.066 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -947.348852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.348852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.342104 (E_RNA) where: Base-Base interactions energy: -624.943 where: short stacking energy: -253.456 Base-Backbone interact. energy: 1.573 local terms energy: -331.971615 where: bonds (distance) C4'-P energy: -78.687 bonds (distance) P-C4' energy: -71.327 flat angles C4'-P-C4' energy: -79.077 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -802.539854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.539854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.234213 (E_RNA) where: Base-Base interactions energy: -503.052 where: short stacking energy: -219.006 Base-Backbone interact. energy: -0.111 local terms energy: -303.071516 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1609.845860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.845860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.262555 (E_RNA) where: Base-Base interactions energy: -1114.185 where: short stacking energy: -467.832 Base-Backbone interact. energy: -3.268 local terms energy: -493.809529 where: bonds (distance) C4'-P energy: -85.754 bonds (distance) P-C4' energy: -93.513 flat angles C4'-P-C4' energy: -110.626 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -136.502 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1531.511488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.511488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.860204 (E_RNA) where: Base-Base interactions energy: -1065.203 where: short stacking energy: -430.187 Base-Backbone interact. energy: -0.968 local terms energy: -472.689781 where: bonds (distance) C4'-P energy: -86.590 bonds (distance) P-C4' energy: -92.713 flat angles C4'-P-C4' energy: -103.535 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -128.371 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1528.863447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.863447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.482921 (E_RNA) where: Base-Base interactions energy: -1057.005 where: short stacking energy: -454.812 Base-Backbone interact. energy: -2.855 local terms energy: -474.622642 where: bonds (distance) C4'-P energy: -84.830 bonds (distance) P-C4' energy: -73.534 flat angles C4'-P-C4' energy: -103.729 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -140.757 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1397.861091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.861091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.119198 (E_RNA) where: Base-Base interactions energy: -962.109 where: short stacking energy: -397.553 Base-Backbone interact. energy: -6.466 local terms energy: -433.543659 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -89.269 flat angles C4'-P-C4' energy: -101.335 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -106.823 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1383.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.109176 (E_RNA) where: Base-Base interactions energy: -969.442 where: short stacking energy: -410.050 Base-Backbone interact. energy: 0.744 local terms energy: -428.411004 where: bonds (distance) C4'-P energy: -85.800 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -119.616 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1270.174238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.174238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.159253 (E_RNA) where: Base-Base interactions energy: -868.400 where: short stacking energy: -361.293 Base-Backbone interact. energy: -0.466 local terms energy: -407.292505 where: bonds (distance) C4'-P energy: -65.216 bonds (distance) P-C4' energy: -95.824 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -64.804 tors. eta vs tors. theta energy: -101.726 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1102.262472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.262472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.750657 (E_RNA) where: Base-Base interactions energy: -749.726 where: short stacking energy: -316.811 Base-Backbone interact. energy: 8.731 local terms energy: -369.755618 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -81.200 flat angles C4'-P-C4' energy: -84.204 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -886.630801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.630801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.685325 (E_RNA) where: Base-Base interactions energy: -585.799 where: short stacking energy: -240.031 Base-Backbone interact. energy: -1.988 local terms energy: -306.898049 where: bonds (distance) C4'-P energy: -66.736 bonds (distance) P-C4' energy: -72.733 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -51.604 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -841.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.348680 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -221.378 Base-Backbone interact. energy: -2.669 local terms energy: -309.954057 where: bonds (distance) C4'-P energy: -66.291 bonds (distance) P-C4' energy: -89.471 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 7.185 (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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -832.771584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.771584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.654647 (E_RNA) where: Base-Base interactions energy: -528.998 where: short stacking energy: -220.830 Base-Backbone interact. energy: -1.139 local terms energy: -313.517773 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 10.883 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1598.209680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.209680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.425134 (E_RNA) where: Base-Base interactions energy: -1111.069 where: short stacking energy: -458.572 Base-Backbone interact. energy: -0.030 local terms energy: -488.326253 where: bonds (distance) C4'-P energy: -86.045 bonds (distance) P-C4' energy: -96.889 flat angles C4'-P-C4' energy: -99.134 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -131.803 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1562.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.049754 (E_RNA) where: Base-Base interactions energy: -1079.095 where: short stacking energy: -461.122 Base-Backbone interact. energy: -1.847 local terms energy: -491.107467 where: bonds (distance) C4'-P energy: -85.704 bonds (distance) P-C4' energy: -95.090 flat angles C4'-P-C4' energy: -100.026 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -139.977 Dist. restrs. and SS energy: 9.340 (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: 283 Temperature: 1.000000 Total energy: -1498.609460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.609460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.489044 (E_RNA) where: Base-Base interactions energy: -1023.962 where: short stacking energy: -431.796 Base-Backbone interact. energy: -0.388 local terms energy: -480.138328 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -89.848 flat angles C4'-P-C4' energy: -99.625 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -142.793 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1426.099355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.099355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.735452 (E_RNA) where: Base-Base interactions energy: -995.782 where: short stacking energy: -408.648 Base-Backbone interact. energy: -3.016 local terms energy: -433.937175 where: bonds (distance) C4'-P energy: -88.117 bonds (distance) P-C4' energy: -76.062 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -127.221 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1343.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.875202 (E_RNA) where: Base-Base interactions energy: -921.039 where: short stacking energy: -366.052 Base-Backbone interact. energy: -1.354 local terms energy: -422.482213 where: bonds (distance) C4'-P energy: -89.152 bonds (distance) P-C4' energy: -85.083 flat angles C4'-P-C4' energy: -90.758 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -102.853 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1230.523295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.523295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.832960 (E_RNA) where: Base-Base interactions energy: -828.964 where: short stacking energy: -335.101 Base-Backbone interact. energy: -2.226 local terms energy: -407.643058 where: bonds (distance) C4'-P energy: -82.857 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -93.844 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1161.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.098455 (E_RNA) where: Base-Base interactions energy: -791.505 where: short stacking energy: -342.866 Base-Backbone interact. energy: -2.886 local terms energy: -367.708080 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -87.693 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -80.508 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -925.113670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.113670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.722628 (E_RNA) where: Base-Base interactions energy: -608.243 where: short stacking energy: -248.578 Base-Backbone interact. energy: -2.729 local terms energy: -317.751062 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -76.321 flat angles C4'-P-C4' energy: -78.495 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -804.897831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.897831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.003019 (E_RNA) where: Base-Base interactions energy: -519.184 where: short stacking energy: -202.363 Base-Backbone interact. energy: 2.598 local terms energy: -292.417197 where: bonds (distance) C4'-P energy: -66.539 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -54.750 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -819.518482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.518482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.606541 (E_RNA) where: Base-Base interactions energy: -536.115 where: short stacking energy: -244.142 Base-Backbone interact. energy: -1.479 local terms energy: -287.012731 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -71.298 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1603.749775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.749775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.696999 (E_RNA) where: Base-Base interactions energy: -1118.393 where: short stacking energy: -460.682 Base-Backbone interact. energy: -1.970 local terms energy: -485.333965 where: bonds (distance) C4'-P energy: -77.444 bonds (distance) P-C4' energy: -95.599 flat angles C4'-P-C4' energy: -106.971 flat angles P-C4'-P energy: -66.551 tors. eta vs tors. theta energy: -138.770 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1557.184086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.184086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.021068 (E_RNA) where: Base-Base interactions energy: -1080.222 where: short stacking energy: -451.259 Base-Backbone interact. energy: -1.866 local terms energy: -484.933383 where: bonds (distance) C4'-P energy: -88.730 bonds (distance) P-C4' energy: -92.203 flat angles C4'-P-C4' energy: -106.069 flat angles P-C4'-P energy: -65.034 tors. eta vs tors. theta energy: -132.897 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1534.268669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.268669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.315771 (E_RNA) where: Base-Base interactions energy: -1043.825 where: short stacking energy: -432.507 Base-Backbone interact. energy: -0.116 local terms energy: -499.374156 where: bonds (distance) C4'-P energy: -86.649 bonds (distance) P-C4' energy: -101.054 flat angles C4'-P-C4' energy: -110.865 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -137.287 Dist. restrs. and SS energy: 9.047 (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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1417.363487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.363487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.775106 (E_RNA) where: Base-Base interactions energy: -976.743 where: short stacking energy: -398.613 Base-Backbone interact. energy: -2.102 local terms energy: -447.929584 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -93.764 flat angles C4'-P-C4' energy: -96.050 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -140.777 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1368.845752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.845752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.990487 (E_RNA) where: Base-Base interactions energy: -923.977 where: short stacking energy: -378.020 Base-Backbone interact. energy: -1.706 local terms energy: -449.308017 where: bonds (distance) C4'-P energy: -88.158 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -100.069 flat angles P-C4'-P energy: -65.930 tors. eta vs tors. theta energy: -109.465 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1201.250731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.250731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.122830 (E_RNA) where: Base-Base interactions energy: -827.762 where: short stacking energy: -320.331 Base-Backbone interact. energy: -2.717 local terms energy: -384.644472 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -79.087 flat angles C4'-P-C4' energy: -85.210 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 13.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1126.094266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.094266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.268200 (E_RNA) where: Base-Base interactions energy: -758.954 where: short stacking energy: -324.060 Base-Backbone interact. energy: 4.685 local terms energy: -374.999492 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -82.338 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -79.883 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -983.279673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.279673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.906881 (E_RNA) where: Base-Base interactions energy: -648.914 where: short stacking energy: -277.983 Base-Backbone interact. energy: -0.435 local terms energy: -339.558349 where: bonds (distance) C4'-P energy: -65.495 bonds (distance) P-C4' energy: -89.755 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -55.164 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 5.627 (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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -830.025912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.025912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.879090 (E_RNA) where: Base-Base interactions energy: -542.516 where: short stacking energy: -243.704 Base-Backbone interact. energy: -2.400 local terms energy: -295.963606 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -60.933 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -793.342029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.853811 (E_RNA) where: Base-Base interactions energy: -504.565 where: short stacking energy: -212.202 Base-Backbone interact. energy: 4.197 local terms energy: -302.485668 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -75.277 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 9.512 (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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1591.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.782979 (E_RNA) where: Base-Base interactions energy: -1094.392 where: short stacking energy: -459.275 Base-Backbone interact. energy: -4.792 local terms energy: -494.598146 where: bonds (distance) C4'-P energy: -86.155 bonds (distance) P-C4' energy: -99.827 flat angles C4'-P-C4' energy: -100.866 flat angles P-C4'-P energy: -70.403 tors. eta vs tors. theta energy: -137.347 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1540.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.014325 (E_RNA) where: Base-Base interactions energy: -1078.115 where: short stacking energy: -426.556 Base-Backbone interact. energy: 0.339 local terms energy: -467.237610 where: bonds (distance) C4'-P energy: -93.539 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -96.330 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -119.615 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1507.758398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.758398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.136389 (E_RNA) where: Base-Base interactions energy: -1038.623 where: short stacking energy: -422.879 Base-Backbone interact. energy: -0.993 local terms energy: -477.520278 where: bonds (distance) C4'-P energy: -93.414 bonds (distance) P-C4' energy: -87.004 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 9.378 (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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1379.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.995357 (E_RNA) where: Base-Base interactions energy: -966.117 where: short stacking energy: -393.104 Base-Backbone interact. energy: -1.311 local terms energy: -413.567342 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -108.206 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1355.744241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.744241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.539343 (E_RNA) where: Base-Base interactions energy: -931.011 where: short stacking energy: -404.797 Base-Backbone interact. energy: -2.399 local terms energy: -432.129753 where: bonds (distance) C4'-P energy: -72.676 bonds (distance) P-C4' energy: -83.472 flat angles C4'-P-C4' energy: -84.076 flat angles P-C4'-P energy: -63.974 tors. eta vs tors. theta energy: -127.932 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1194.067481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.067481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.672636 (E_RNA) where: Base-Base interactions energy: -826.650 where: short stacking energy: -354.507 Base-Backbone interact. energy: -3.113 local terms energy: -374.909576 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -88.420 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -92.139 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1141.858352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.858352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.206632 (E_RNA) where: Base-Base interactions energy: -763.954 where: short stacking energy: -318.944 Base-Backbone interact. energy: -1.660 local terms energy: -377.592659 where: bonds (distance) C4'-P energy: -82.870 bonds (distance) P-C4' energy: -78.344 flat angles C4'-P-C4' energy: -89.708 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -85.688 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -888.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.729964 (E_RNA) where: Base-Base interactions energy: -596.903 where: short stacking energy: -250.273 Base-Backbone interact. energy: -0.630 local terms energy: -300.196496 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -912.525724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.525724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.613567 (E_RNA) where: Base-Base interactions energy: -596.156 where: short stacking energy: -250.738 Base-Backbone interact. energy: -0.502 local terms energy: -317.956390 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -61.186 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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -826.307950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.559075 (E_RNA) where: Base-Base interactions energy: -510.413 where: short stacking energy: -231.911 Base-Backbone interact. energy: 3.870 local terms energy: -323.016344 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -81.152 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -44.306 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1609.842208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.807293 (E_RNA) where: Base-Base interactions energy: -1100.104 where: short stacking energy: -474.145 Base-Backbone interact. energy: -4.265 local terms energy: -507.438567 where: bonds (distance) C4'-P energy: -88.061 bonds (distance) P-C4' energy: -89.756 flat angles C4'-P-C4' energy: -105.400 flat angles P-C4'-P energy: -72.662 tors. eta vs tors. theta energy: -151.560 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1552.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.040120 (E_RNA) where: Base-Base interactions energy: -1073.774 where: short stacking energy: -447.994 Base-Backbone interact. energy: -2.377 local terms energy: -481.889103 where: bonds (distance) C4'-P energy: -101.525 bonds (distance) P-C4' energy: -84.305 flat angles C4'-P-C4' energy: -90.037 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 5.102 (S_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: -1541.602925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.602925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.017514 (E_RNA) where: Base-Base interactions energy: -1084.581 where: short stacking energy: -445.405 Base-Backbone interact. energy: -1.840 local terms energy: -461.596499 where: bonds (distance) C4'-P energy: -76.875 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -107.102 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -137.499 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1386.927398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.927398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.045312 (E_RNA) where: Base-Base interactions energy: -942.092 where: short stacking energy: -382.426 Base-Backbone interact. energy: 1.727 local terms energy: -449.680611 where: bonds (distance) C4'-P energy: -78.148 bonds (distance) P-C4' energy: -95.775 flat angles C4'-P-C4' energy: -95.591 flat angles P-C4'-P energy: -69.149 tors. eta vs tors. theta energy: -111.017 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1357.528131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.528131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.779830 (E_RNA) where: Base-Base interactions energy: -941.637 where: short stacking energy: -374.504 Base-Backbone interact. energy: -1.201 local terms energy: -424.941650 where: bonds (distance) C4'-P energy: -76.824 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -89.764 flat angles P-C4'-P energy: -64.558 tors. eta vs tors. theta energy: -121.069 Dist. restrs. and SS energy: 10.252 (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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1215.621594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.621594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.315493 (E_RNA) where: Base-Base interactions energy: -828.662 where: short stacking energy: -331.001 Base-Backbone interact. energy: -0.463 local terms energy: -396.190389 where: bonds (distance) C4'-P energy: -67.528 bonds (distance) P-C4' energy: -93.045 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -90.108 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1097.770138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.770138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.507972 (E_RNA) where: Base-Base interactions energy: -751.322 where: short stacking energy: -304.680 Base-Backbone interact. energy: -0.084 local terms energy: -348.102410 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -78.980 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -76.491 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -906.546336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.546336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.328225 (E_RNA) where: Base-Base interactions energy: -599.656 where: short stacking energy: -238.757 Base-Backbone interact. energy: -2.217 local terms energy: -308.455877 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 3.782 (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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -924.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.637628 (E_RNA) where: Base-Base interactions energy: -600.202 where: short stacking energy: -249.516 Base-Backbone interact. energy: -1.029 local terms energy: -327.406357 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -88.473 flat angles P-C4'-P energy: -52.172 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -847.212421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.212421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.061792 (E_RNA) where: Base-Base interactions energy: -517.062 where: short stacking energy: -233.284 Base-Backbone interact. energy: -4.322 local terms energy: -330.677057 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -89.463 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1633.737628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.737628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.448671 (E_RNA) where: Base-Base interactions energy: -1144.966 where: short stacking energy: -487.084 Base-Backbone interact. energy: 2.185 local terms energy: -492.667266 where: bonds (distance) C4'-P energy: -90.250 bonds (distance) P-C4' energy: -90.643 flat angles C4'-P-C4' energy: -99.253 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -137.585 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1529.517105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.517105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.841551 (E_RNA) where: Base-Base interactions energy: -1058.074 where: short stacking energy: -444.947 Base-Backbone interact. energy: -0.751 local terms energy: -476.015905 where: bonds (distance) C4'-P energy: -92.415 bonds (distance) P-C4' energy: -93.238 flat angles C4'-P-C4' energy: -89.826 flat angles P-C4'-P energy: -72.977 tors. eta vs tors. theta energy: -127.560 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1548.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.129416 (E_RNA) where: Base-Base interactions energy: -1075.946 where: short stacking energy: -457.710 Base-Backbone interact. energy: -0.602 local terms energy: -480.581428 where: bonds (distance) C4'-P energy: -86.117 bonds (distance) P-C4' energy: -97.265 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -63.904 tors. eta vs tors. theta energy: -139.163 Dist. restrs. and SS energy: 8.329 (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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1394.823790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.823790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.163871 (E_RNA) where: Base-Base interactions energy: -951.920 where: short stacking energy: -411.458 Base-Backbone interact. energy: -1.600 local terms energy: -447.643903 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -89.839 flat angles C4'-P-C4' energy: -96.506 flat angles P-C4'-P energy: -64.430 tors. eta vs tors. theta energy: -118.280 Dist. restrs. and SS energy: 6.340 (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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1340.131620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.131620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.799641 (E_RNA) where: Base-Base interactions energy: -910.092 where: short stacking energy: -366.718 Base-Backbone interact. energy: -0.808 local terms energy: -431.898998 where: bonds (distance) C4'-P energy: -77.370 bonds (distance) P-C4' energy: -99.291 flat angles C4'-P-C4' energy: -100.176 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -103.412 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1213.000674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.000674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.248647 (E_RNA) where: Base-Base interactions energy: -846.978 where: short stacking energy: -328.826 Base-Backbone interact. energy: -1.040 local terms energy: -374.229836 where: bonds (distance) C4'-P energy: -86.024 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -91.526 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1134.008496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.008496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.316655 (E_RNA) where: Base-Base interactions energy: -760.761 where: short stacking energy: -299.557 Base-Backbone interact. energy: -1.502 local terms energy: -377.053164 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -94.336 flat angles P-C4'-P energy: -63.493 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 5.308 (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: 287 Temperature: 1.250000 Total energy: -895.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.837200 (E_RNA) where: Base-Base interactions energy: -562.789 where: short stacking energy: -247.336 Base-Backbone interact. energy: -0.819 local terms energy: -336.228596 where: bonds (distance) C4'-P energy: -79.086 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -89.017 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -57.417 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -941.476345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.476345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.160154 (E_RNA) where: Base-Base interactions energy: -606.818 where: short stacking energy: -256.330 Base-Backbone interact. energy: -1.406 local terms energy: -340.935948 where: bonds (distance) C4'-P energy: -74.681 bonds (distance) P-C4' energy: -77.690 flat angles C4'-P-C4' energy: -78.754 flat angles P-C4'-P energy: -61.954 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -767.820685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.894957 (E_RNA) where: Base-Base interactions energy: -491.292 where: short stacking energy: -205.959 Base-Backbone interact. energy: -0.047 local terms energy: -281.555878 where: bonds (distance) C4'-P energy: -68.154 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -71.843 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1628.048669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.048669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.419531 (E_RNA) where: Base-Base interactions energy: -1131.737 where: short stacking energy: -470.575 Base-Backbone interact. energy: -2.709 local terms energy: -495.973948 where: bonds (distance) C4'-P energy: -95.204 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -98.018 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -146.162 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1522.335904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.335904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.837290 (E_RNA) where: Base-Base interactions energy: -1053.472 where: short stacking energy: -439.822 Base-Backbone interact. energy: -2.368 local terms energy: -472.997293 where: bonds (distance) C4'-P energy: -85.640 bonds (distance) P-C4' energy: -89.006 flat angles C4'-P-C4' energy: -101.026 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -130.236 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1528.035556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.035556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.812063 (E_RNA) where: Base-Base interactions energy: -1046.705 where: short stacking energy: -449.082 Base-Backbone interact. energy: -0.592 local terms energy: -488.514985 where: bonds (distance) C4'-P energy: -89.824 bonds (distance) P-C4' energy: -77.590 flat angles C4'-P-C4' energy: -108.278 flat angles P-C4'-P energy: -70.271 tors. eta vs tors. theta energy: -142.551 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1426.630186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.630186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.492189 (E_RNA) where: Base-Base interactions energy: -979.817 where: short stacking energy: -412.088 Base-Backbone interact. energy: -2.268 local terms energy: -452.407016 where: bonds (distance) C4'-P energy: -82.583 bonds (distance) P-C4' energy: -84.507 flat angles C4'-P-C4' energy: -92.347 flat angles P-C4'-P energy: -68.412 tors. eta vs tors. theta energy: -124.558 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1352.692291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.692291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.597172 (E_RNA) where: Base-Base interactions energy: -932.349 where: short stacking energy: -379.189 Base-Backbone interact. energy: 1.926 local terms energy: -426.174457 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -88.618 flat angles P-C4'-P energy: -64.152 tors. eta vs tors. theta energy: -117.145 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: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1266.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.175253 (E_RNA) where: Base-Base interactions energy: -891.807 where: short stacking energy: -352.253 Base-Backbone interact. energy: 1.033 local terms energy: -392.401774 where: bonds (distance) C4'-P energy: -80.270 bonds (distance) P-C4' energy: -83.566 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -55.700 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 16.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1147.505105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.505105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.593820 (E_RNA) where: Base-Base interactions energy: -770.840 where: short stacking energy: -299.444 Base-Backbone interact. energy: -3.938 local terms energy: -374.815072 where: bonds (distance) C4'-P energy: -71.606 bonds (distance) P-C4' energy: -81.682 flat angles C4'-P-C4' energy: -91.628 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -83.468 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -950.751222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.751222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.905335 (E_RNA) where: Base-Base interactions energy: -627.245 where: short stacking energy: -268.468 Base-Backbone interact. energy: 0.960 local terms energy: -326.620489 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -91.228 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -55.950 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -900.566411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.566411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.435208 (E_RNA) where: Base-Base interactions energy: -582.526 where: short stacking energy: -252.157 Base-Backbone interact. energy: -1.403 local terms energy: -321.506037 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 4.869 (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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -752.870197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.870197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.901116 (E_RNA) where: Base-Base interactions energy: -475.526 where: short stacking energy: -210.950 Base-Backbone interact. energy: -0.646 local terms energy: -282.728894 where: bonds (distance) C4'-P energy: -68.697 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 6.031 (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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1629.781781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.781781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.276883 (E_RNA) where: Base-Base interactions energy: -1137.502 where: short stacking energy: -475.444 Base-Backbone interact. energy: -2.584 local terms energy: -491.190635 where: bonds (distance) C4'-P energy: -85.696 bonds (distance) P-C4' energy: -95.645 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -71.720 tors. eta vs tors. theta energy: -142.670 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1526.380691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.380691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.932345 (E_RNA) where: Base-Base interactions energy: -1070.045 where: short stacking energy: -457.477 Base-Backbone interact. energy: -2.507 local terms energy: -462.380008 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -67.928 tors. eta vs tors. theta energy: -134.794 Dist. restrs. and SS energy: 8.552 (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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1505.414594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.414594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.181427 (E_RNA) where: Base-Base interactions energy: -1019.621 where: short stacking energy: -441.808 Base-Backbone interact. energy: -4.039 local terms energy: -495.521171 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -91.767 flat angles C4'-P-C4' energy: -100.154 flat angles P-C4'-P energy: -75.021 tors. eta vs tors. theta energy: -140.913 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1444.935907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.905205 (E_RNA) where: Base-Base interactions energy: -997.748 where: short stacking energy: -443.953 Base-Backbone interact. energy: -1.134 local terms energy: -452.023647 where: bonds (distance) C4'-P energy: -87.136 bonds (distance) P-C4' energy: -82.734 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -129.292 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1328.005645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.005645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.358465 (E_RNA) where: Base-Base interactions energy: -937.809 where: short stacking energy: -401.409 Base-Backbone interact. energy: 0.601 local terms energy: -392.149692 where: bonds (distance) C4'-P energy: -60.062 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -86.410 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -112.444 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1243.166775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.166775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.993162 (E_RNA) where: Base-Base interactions energy: -841.221 where: short stacking energy: -346.747 Base-Backbone interact. energy: 4.750 local terms energy: -418.522745 where: bonds (distance) C4'-P energy: -80.266 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -94.013 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: 11.826 (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: 289 Temperature: 1.200000 Total energy: -1044.046132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.046132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.085999 (E_RNA) where: Base-Base interactions energy: -669.398 where: short stacking energy: -303.794 Base-Backbone interact. energy: -1.357 local terms energy: -375.331230 where: bonds (distance) C4'-P energy: -79.585 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -61.015 tors. eta vs tors. theta energy: -70.887 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -931.340063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.340063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.951643 (E_RNA) where: Base-Base interactions energy: -605.680 where: short stacking energy: -244.097 Base-Backbone interact. energy: -1.065 local terms energy: -332.206223 where: bonds (distance) C4'-P energy: -73.411 bonds (distance) P-C4' energy: -78.445 flat angles C4'-P-C4' energy: -69.101 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -843.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.023113 (E_RNA) where: Base-Base interactions energy: -562.721 where: short stacking energy: -238.732 Base-Backbone interact. energy: -0.657 local terms energy: -287.645693 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -75.995 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 7.942 (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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -780.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.188783 (E_RNA) where: Base-Base interactions energy: -501.243 where: short stacking energy: -208.172 Base-Backbone interact. energy: 1.878 local terms energy: -287.823910 where: bonds (distance) C4'-P energy: -69.424 bonds (distance) P-C4' energy: -82.079 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1629.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.210620 (E_RNA) where: Base-Base interactions energy: -1128.427 where: short stacking energy: -466.477 Base-Backbone interact. energy: 2.101 local terms energy: -504.884549 where: bonds (distance) C4'-P energy: -87.664 bonds (distance) P-C4' energy: -96.604 flat angles C4'-P-C4' energy: -106.476 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -145.064 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1547.685715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.685715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.801469 (E_RNA) where: Base-Base interactions energy: -1061.378 where: short stacking energy: -448.579 Base-Backbone interact. energy: -2.021 local terms energy: -496.403285 where: bonds (distance) C4'-P energy: -93.864 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -92.641 flat angles P-C4'-P energy: -73.114 tors. eta vs tors. theta energy: -147.727 Dist. restrs. and SS energy: 12.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1518.550077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.550077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.646259 (E_RNA) where: Base-Base interactions energy: -1076.929 where: short stacking energy: -440.268 Base-Backbone interact. energy: -3.095 local terms energy: -447.622743 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -91.648 flat angles C4'-P-C4' energy: -100.388 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -124.355 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1467.949244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.949244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.336814 (E_RNA) where: Base-Base interactions energy: -1016.789 where: short stacking energy: -425.180 Base-Backbone interact. energy: -3.823 local terms energy: -456.724498 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -83.109 flat angles C4'-P-C4' energy: -102.565 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -128.851 Dist. restrs. and SS energy: 9.388 (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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1339.535137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.535137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.633957 (E_RNA) where: Base-Base interactions energy: -936.270 where: short stacking energy: -374.001 Base-Backbone interact. energy: -4.016 local terms energy: -405.348307 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -100.864 Dist. restrs. and SS energy: 6.099 (S_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: 290 Temperature: 1.150000 Total energy: -1228.127178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.127178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.031501 (E_RNA) where: Base-Base interactions energy: -824.528 where: short stacking energy: -334.032 Base-Backbone interact. energy: -1.535 local terms energy: -414.969071 where: bonds (distance) C4'-P energy: -87.778 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -90.671 flat angles P-C4'-P energy: -69.419 tors. eta vs tors. theta energy: -93.840 Dist. restrs. and SS energy: 12.904 (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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1008.464382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.961457 (E_RNA) where: Base-Base interactions energy: -670.078 where: short stacking energy: -274.491 Base-Backbone interact. energy: -1.548 local terms energy: -338.335816 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -69.328 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -954.729797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.729797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.265602 (E_RNA) where: Base-Base interactions energy: -635.091 where: short stacking energy: -250.420 Base-Backbone interact. energy: -1.241 local terms energy: -328.933705 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -52.307 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 10.536 (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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -844.044724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.044724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.059055 (E_RNA) where: Base-Base interactions energy: -515.683 where: short stacking energy: -223.536 Base-Backbone interact. energy: -3.174 local terms energy: -330.202163 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -84.821 flat angles C4'-P-C4' energy: -86.918 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -723.158518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.158518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.775684 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -203.127 Base-Backbone interact. energy: 1.477 local terms energy: -287.996129 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 9.617 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1641.088272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.088272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.650048 (E_RNA) where: Base-Base interactions energy: -1135.593 where: short stacking energy: -460.971 Base-Backbone interact. energy: -1.462 local terms energy: -505.594906 where: bonds (distance) C4'-P energy: -98.938 bonds (distance) P-C4' energy: -93.152 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -140.007 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1540.970629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.970629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.429220 (E_RNA) where: Base-Base interactions energy: -1068.358 where: short stacking energy: -451.143 Base-Backbone interact. energy: 0.379 local terms energy: -483.450753 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -85.859 flat angles C4'-P-C4' energy: -100.866 flat angles P-C4'-P energy: -71.660 tors. eta vs tors. theta energy: -133.321 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1473.208783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.208783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.801909 (E_RNA) where: Base-Base interactions energy: -1031.147 where: short stacking energy: -413.737 Base-Backbone interact. energy: -4.664 local terms energy: -446.991063 where: bonds (distance) C4'-P energy: -76.376 bonds (distance) P-C4' energy: -89.342 flat angles C4'-P-C4' energy: -99.236 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -117.786 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1462.902189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.902189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.760303 (E_RNA) where: Base-Base interactions energy: -1000.137 where: short stacking energy: -411.802 Base-Backbone interact. energy: -0.564 local terms energy: -469.058716 where: bonds (distance) C4'-P energy: -89.133 bonds (distance) P-C4' energy: -92.315 flat angles C4'-P-C4' energy: -92.693 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -137.183 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1351.650707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.650707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.681203 (E_RNA) where: Base-Base interactions energy: -938.315 where: short stacking energy: -388.846 Base-Backbone interact. energy: 2.368 local terms energy: -420.734429 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -87.536 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1226.445464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.445464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.792109 (E_RNA) where: Base-Base interactions energy: -844.544 where: short stacking energy: -341.209 Base-Backbone interact. energy: -2.468 local terms energy: -394.779643 where: bonds (distance) C4'-P energy: -72.197 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -94.791 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 15.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -983.878250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.878250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.026937 (E_RNA) where: Base-Base interactions energy: -635.376 where: short stacking energy: -272.903 Base-Backbone interact. energy: -0.327 local terms energy: -354.324274 where: bonds (distance) C4'-P energy: -80.050 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -89.018 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -917.093017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.093017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.381812 (E_RNA) where: Base-Base interactions energy: -586.272 where: short stacking energy: -273.695 Base-Backbone interact. energy: 0.874 local terms energy: -334.983545 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -85.776 flat angles C4'-P-C4' energy: -82.315 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -810.361366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.361366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.562423 (E_RNA) where: Base-Base interactions energy: -535.161 where: short stacking energy: -235.296 Base-Backbone interact. energy: 4.864 local terms energy: -286.265260 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -721.536073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.536073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.042709 (E_RNA) where: Base-Base interactions energy: -450.594 where: short stacking energy: -198.696 Base-Backbone interact. energy: -0.159 local terms energy: -282.289194 where: bonds (distance) C4'-P energy: -70.182 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 11.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1609.706583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.706583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.455886 (E_RNA) where: Base-Base interactions energy: -1113.869 where: short stacking energy: -464.371 Base-Backbone interact. energy: -2.671 local terms energy: -496.915670 where: bonds (distance) C4'-P energy: -89.183 bonds (distance) P-C4' energy: -82.911 flat angles C4'-P-C4' energy: -101.610 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -148.024 Dist. restrs. and SS energy: 3.749 (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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1531.275552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.496774 (E_RNA) where: Base-Base interactions energy: -1079.257 where: short stacking energy: -455.706 Base-Backbone interact. energy: -1.190 local terms energy: -458.049352 where: bonds (distance) C4'-P energy: -82.443 bonds (distance) P-C4' energy: -78.733 flat angles C4'-P-C4' energy: -91.882 flat angles P-C4'-P energy: -67.326 tors. eta vs tors. theta energy: -137.666 Dist. restrs. and SS energy: 7.221 (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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1471.115234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.115234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.452452 (E_RNA) where: Base-Base interactions energy: -1016.204 where: short stacking energy: -421.300 Base-Backbone interact. energy: -2.586 local terms energy: -458.661833 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -83.893 flat angles C4'-P-C4' energy: -105.148 flat angles P-C4'-P energy: -59.858 tors. eta vs tors. theta energy: -130.135 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1437.567364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.567364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.108503 (E_RNA) where: Base-Base interactions energy: -1004.771 where: short stacking energy: -398.093 Base-Backbone interact. energy: 0.450 local terms energy: -444.787116 where: bonds (distance) C4'-P energy: -81.523 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -99.307 flat angles P-C4'-P energy: -56.881 tors. eta vs tors. theta energy: -120.018 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1349.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.236068 (E_RNA) where: Base-Base interactions energy: -918.521 where: short stacking energy: -378.090 Base-Backbone interact. energy: -2.292 local terms energy: -438.422707 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -101.036 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -128.594 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1246.527205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.706139 (E_RNA) where: Base-Base interactions energy: -841.693 where: short stacking energy: -366.820 Base-Backbone interact. energy: -1.916 local terms energy: -406.096844 where: bonds (distance) C4'-P energy: -80.802 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -97.514 flat angles P-C4'-P energy: -49.506 tors. eta vs tors. theta energy: -102.675 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1061.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.406766 (E_RNA) where: Base-Base interactions energy: -732.981 where: short stacking energy: -314.844 Base-Backbone interact. energy: 5.982 local terms energy: -341.407397 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -68.797 flat angles C4'-P-C4' energy: -74.380 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -883.334025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.334025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.122906 (E_RNA) where: Base-Base interactions energy: -565.335 where: short stacking energy: -225.081 Base-Backbone interact. energy: -0.095 local terms energy: -323.692800 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -86.686 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -823.637672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.637672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.809801 (E_RNA) where: Base-Base interactions energy: -525.020 where: short stacking energy: -224.265 Base-Backbone interact. energy: -4.161 local terms energy: -298.628233 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -706.275976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.275976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.682733 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -197.462 Base-Backbone interact. energy: -0.775 local terms energy: -295.932592 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -77.836 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1617.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.773986 (E_RNA) where: Base-Base interactions energy: -1115.897 where: short stacking energy: -475.704 Base-Backbone interact. energy: 2.365 local terms energy: -505.242759 where: bonds (distance) C4'-P energy: -91.415 bonds (distance) P-C4' energy: -90.696 flat angles C4'-P-C4' energy: -100.099 flat angles P-C4'-P energy: -76.637 tors. eta vs tors. theta energy: -146.396 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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1539.432687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.432687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.683210 (E_RNA) where: Base-Base interactions energy: -1045.136 where: short stacking energy: -442.319 Base-Backbone interact. energy: -1.272 local terms energy: -501.275213 where: bonds (distance) C4'-P energy: -91.954 bonds (distance) P-C4' energy: -92.957 flat angles C4'-P-C4' energy: -104.419 flat angles P-C4'-P energy: -74.498 tors. eta vs tors. theta energy: -137.447 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1459.528962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.528962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.174382 (E_RNA) where: Base-Base interactions energy: -1016.893 where: short stacking energy: -436.976 Base-Backbone interact. energy: -0.012 local terms energy: -448.269141 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -87.329 flat angles P-C4'-P energy: -68.360 tors. eta vs tors. theta energy: -129.475 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1476.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.550762 (E_RNA) where: Base-Base interactions energy: -1027.427 where: short stacking energy: -422.243 Base-Backbone interact. energy: 0.929 local terms energy: -460.052920 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -92.782 flat angles C4'-P-C4' energy: -105.849 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -122.288 Dist. restrs. and SS energy: 10.518 (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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1393.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.472634 (E_RNA) where: Base-Base interactions energy: -989.025 where: short stacking energy: -423.185 Base-Backbone interact. energy: -3.685 local terms energy: -414.762215 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -88.691 flat angles C4'-P-C4' energy: -94.053 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -113.233 Dist. restrs. and SS energy: 13.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1249.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.009442 (E_RNA) where: Base-Base interactions energy: -867.359 where: short stacking energy: -370.563 Base-Backbone interact. energy: -2.875 local terms energy: -381.775139 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -93.425 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1069.946253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.946253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.549629 (E_RNA) where: Base-Base interactions energy: -689.626 where: short stacking energy: -303.423 Base-Backbone interact. energy: -1.230 local terms energy: -381.694533 where: bonds (distance) C4'-P energy: -81.353 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -81.208 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -75.911 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -955.899289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.899289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.950047 (E_RNA) where: Base-Base interactions energy: -621.822 where: short stacking energy: -259.998 Base-Backbone interact. energy: -2.143 local terms energy: -333.985008 where: bonds (distance) C4'-P energy: -87.114 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -49.296 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -837.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.449209 (E_RNA) where: Base-Base interactions energy: -537.434 where: short stacking energy: -219.675 Base-Backbone interact. energy: -1.059 local terms energy: -302.956349 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -672.584069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.584069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.164444 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -180.869 Base-Backbone interact. energy: -1.762 local terms energy: -272.361771 where: bonds (distance) C4'-P energy: -75.850 bonds (distance) P-C4' energy: -78.319 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.580 (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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1623.875660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.875660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.662575 (E_RNA) where: Base-Base interactions energy: -1127.753 where: short stacking energy: -483.602 Base-Backbone interact. energy: 2.543 local terms energy: -500.452691 where: bonds (distance) C4'-P energy: -83.040 bonds (distance) P-C4' energy: -90.924 flat angles C4'-P-C4' energy: -103.761 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -144.492 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1547.181084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.181084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.234595 (E_RNA) where: Base-Base interactions energy: -1064.993 where: short stacking energy: -457.311 Base-Backbone interact. energy: -1.880 local terms energy: -487.361738 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -95.628 flat angles C4'-P-C4' energy: -103.393 flat angles P-C4'-P energy: -59.141 tors. eta vs tors. theta energy: -140.515 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1476.398577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.398577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.716387 (E_RNA) where: Base-Base interactions energy: -1009.883 where: short stacking energy: -442.129 Base-Backbone interact. energy: -1.087 local terms energy: -470.747025 where: bonds (distance) C4'-P energy: -90.041 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -132.377 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1453.965855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.965855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.953243 (E_RNA) where: Base-Base interactions energy: -1023.848 where: short stacking energy: -397.498 Base-Backbone interact. energy: -2.239 local terms energy: -433.866349 where: bonds (distance) C4'-P energy: -83.618 bonds (distance) P-C4' energy: -83.874 flat angles C4'-P-C4' energy: -96.284 flat angles P-C4'-P energy: -52.545 tors. eta vs tors. theta energy: -117.544 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1374.683600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.683600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.931321 (E_RNA) where: Base-Base interactions energy: -955.580 where: short stacking energy: -386.177 Base-Backbone interact. energy: -0.467 local terms energy: -426.884249 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -81.514 flat angles C4'-P-C4' energy: -86.149 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -120.974 Dist. restrs. and SS energy: 8.248 (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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1274.693563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.693563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.275870 (E_RNA) where: Base-Base interactions energy: -874.543 where: short stacking energy: -368.477 Base-Backbone interact. energy: -1.595 local terms energy: -400.138247 where: bonds (distance) C4'-P energy: -84.432 bonds (distance) P-C4' energy: -74.401 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -99.079 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -959.107675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.107675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.293081 (E_RNA) where: Base-Base interactions energy: -607.486 where: short stacking energy: -276.400 Base-Backbone interact. energy: -2.413 local terms energy: -351.394485 where: bonds (distance) C4'-P energy: -67.806 bonds (distance) P-C4' energy: -86.855 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -62.110 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -991.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.527246 (E_RNA) where: Base-Base interactions energy: -644.652 where: short stacking energy: -275.770 Base-Backbone interact. energy: -1.912 local terms energy: -348.962634 where: bonds (distance) C4'-P energy: -88.769 bonds (distance) P-C4' energy: -74.398 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -53.915 tors. eta vs tors. theta energy: -67.645 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -796.849770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.849770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.658456 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -223.591 Base-Backbone interact. energy: -2.321 local terms energy: -318.706739 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -80.905 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -50.809 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -706.481055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.481055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.424887 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -192.973 Base-Backbone interact. energy: -0.520 local terms energy: -272.056402 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -77.520 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 16.944 (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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1610.363352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.363352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.506768 (E_RNA) where: Base-Base interactions energy: -1113.674 where: short stacking energy: -460.895 Base-Backbone interact. energy: 3.028 local terms energy: -503.860173 where: bonds (distance) C4'-P energy: -102.498 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -97.010 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -145.137 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1585.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.707036 (E_RNA) where: Base-Base interactions energy: -1101.586 where: short stacking energy: -471.564 Base-Backbone interact. energy: 4.393 local terms energy: -497.514168 where: bonds (distance) C4'-P energy: -86.575 bonds (distance) P-C4' energy: -91.489 flat angles C4'-P-C4' energy: -103.888 flat angles P-C4'-P energy: -72.057 tors. eta vs tors. theta energy: -143.506 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1489.492285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.492285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.094433 (E_RNA) where: Base-Base interactions energy: -1030.801 where: short stacking energy: -450.742 Base-Backbone interact. energy: -2.793 local terms energy: -461.500193 where: bonds (distance) C4'-P energy: -89.602 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -87.836 flat angles P-C4'-P energy: -63.892 tors. eta vs tors. theta energy: -134.826 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1452.200214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.200214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.781545 (E_RNA) where: Base-Base interactions energy: -1008.172 where: short stacking energy: -420.684 Base-Backbone interact. energy: -2.339 local terms energy: -445.269866 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -85.416 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -122.857 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1376.922859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.922859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.527138 (E_RNA) where: Base-Base interactions energy: -950.228 where: short stacking energy: -403.400 Base-Backbone interact. energy: -1.517 local terms energy: -435.781821 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -90.958 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -64.667 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1257.369968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.369968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.863782 (E_RNA) where: Base-Base interactions energy: -869.009 where: short stacking energy: -357.973 Base-Backbone interact. energy: -0.885 local terms energy: -390.970098 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -85.458 flat angles C4'-P-C4' energy: -83.183 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -106.618 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -958.116713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.116713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.231740 (E_RNA) where: Base-Base interactions energy: -644.304 where: short stacking energy: -239.574 Base-Backbone interact. energy: 1.947 local terms energy: -325.874851 where: bonds (distance) C4'-P energy: -76.341 bonds (distance) P-C4' energy: -78.653 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1035.185866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.185866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.495937 (E_RNA) where: Base-Base interactions energy: -697.103 where: short stacking energy: -271.977 Base-Backbone interact. energy: -2.226 local terms energy: -339.167813 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -75.688 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -802.821203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.821203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.517027 (E_RNA) where: Base-Base interactions energy: -511.773 where: short stacking energy: -219.247 Base-Backbone interact. energy: 0.089 local terms energy: -298.833739 where: bonds (distance) C4'-P energy: -80.216 bonds (distance) P-C4' energy: -83.881 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -719.940526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.940526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.546241 (E_RNA) where: Base-Base interactions energy: -464.857 where: short stacking energy: -190.862 Base-Backbone interact. energy: -3.744 local terms energy: -265.945003 where: bonds (distance) C4'-P energy: -64.374 bonds (distance) P-C4' energy: -76.097 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 14.606 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1626.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.935167 (E_RNA) where: Base-Base interactions energy: -1139.756 where: short stacking energy: -471.913 Base-Backbone interact. energy: -1.823 local terms energy: -486.355260 where: bonds (distance) C4'-P energy: -84.164 bonds (distance) P-C4' energy: -91.511 flat angles C4'-P-C4' energy: -103.513 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -146.184 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1584.728043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.728043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.030693 (E_RNA) where: Base-Base interactions energy: -1109.333 where: short stacking energy: -467.826 Base-Backbone interact. energy: -1.732 local terms energy: -479.965922 where: bonds (distance) C4'-P energy: -78.372 bonds (distance) P-C4' energy: -86.556 flat angles C4'-P-C4' energy: -102.671 flat angles P-C4'-P energy: -67.606 tors. eta vs tors. theta energy: -144.761 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1499.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.713144 (E_RNA) where: Base-Base interactions energy: -1026.879 where: short stacking energy: -444.314 Base-Backbone interact. energy: -2.624 local terms energy: -479.209668 where: bonds (distance) C4'-P energy: -98.506 bonds (distance) P-C4' energy: -90.497 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -126.525 Dist. restrs. and SS energy: 9.299 (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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1457.940521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.940521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.300071 (E_RNA) where: Base-Base interactions energy: -1013.598 where: short stacking energy: -409.740 Base-Backbone interact. energy: -3.186 local terms energy: -443.516350 where: bonds (distance) C4'-P energy: -76.170 bonds (distance) P-C4' energy: -75.092 flat angles C4'-P-C4' energy: -100.908 flat angles P-C4'-P energy: -71.318 tors. eta vs tors. theta energy: -120.028 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1402.718167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.718167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.719186 (E_RNA) where: Base-Base interactions energy: -994.839 where: short stacking energy: -397.437 Base-Backbone interact. energy: 0.839 local terms energy: -421.718419 where: bonds (distance) C4'-P energy: -79.100 bonds (distance) P-C4' energy: -78.323 flat angles C4'-P-C4' energy: -90.117 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -120.859 Dist. restrs. and SS energy: 13.001 (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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1230.143198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.143198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.580955 (E_RNA) where: Base-Base interactions energy: -839.083 where: short stacking energy: -315.706 Base-Backbone interact. energy: 2.923 local terms energy: -397.420832 where: bonds (distance) C4'-P energy: -76.054 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -86.528 flat angles P-C4'-P energy: -70.985 tors. eta vs tors. theta energy: -85.775 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1074.085131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.085131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.648300 (E_RNA) where: Base-Base interactions energy: -716.018 where: short stacking energy: -283.324 Base-Backbone interact. energy: 0.261 local terms energy: -359.891927 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -78.273 flat angles C4'-P-C4' energy: -86.787 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -65.630 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -928.976757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.976757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.781648 (E_RNA) where: Base-Base interactions energy: -592.579 where: short stacking energy: -236.160 Base-Backbone interact. energy: -2.193 local terms energy: -337.009365 where: bonds (distance) C4'-P energy: -77.718 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -75.304 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -814.538064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.538064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.664122 (E_RNA) where: Base-Base interactions energy: -496.676 where: short stacking energy: -198.979 Base-Backbone interact. energy: 0.650 local terms energy: -321.637814 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -85.746 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -745.269484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.269484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.752699 (E_RNA) where: Base-Base interactions energy: -496.528 where: short stacking energy: -205.375 Base-Backbone interact. energy: 3.210 local terms energy: -257.434668 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -76.511 flat angles C4'-P-C4' energy: -63.953 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1623.686552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.686552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.492424 (E_RNA) where: Base-Base interactions energy: -1117.825 where: short stacking energy: -472.422 Base-Backbone interact. energy: -1.943 local terms energy: -504.724310 where: bonds (distance) C4'-P energy: -95.498 bonds (distance) P-C4' energy: -87.819 flat angles C4'-P-C4' energy: -100.735 flat angles P-C4'-P energy: -71.318 tors. eta vs tors. theta energy: -149.354 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1523.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.599328 (E_RNA) where: Base-Base interactions energy: -1057.579 where: short stacking energy: -431.204 Base-Backbone interact. energy: -1.501 local terms energy: -469.518885 where: bonds (distance) C4'-P energy: -82.885 bonds (distance) P-C4' energy: -97.136 flat angles C4'-P-C4' energy: -100.120 flat angles P-C4'-P energy: -58.528 tors. eta vs tors. theta energy: -130.850 Dist. restrs. and SS energy: 4.809 (S_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: -1494.897575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.897575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.005828 (E_RNA) where: Base-Base interactions energy: -1042.921 where: short stacking energy: -425.817 Base-Backbone interact. energy: -0.868 local terms energy: -458.216764 where: bonds (distance) C4'-P energy: -86.419 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -98.023 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -139.348 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1432.245005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.245005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.718990 (E_RNA) where: Base-Base interactions energy: -993.447 where: short stacking energy: -393.884 Base-Backbone interact. energy: -2.471 local terms energy: -438.801099 where: bonds (distance) C4'-P energy: -75.961 bonds (distance) P-C4' energy: -83.941 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -123.042 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1415.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.984795 (E_RNA) where: Base-Base interactions energy: -1006.847 where: short stacking energy: -405.869 Base-Backbone interact. energy: -3.362 local terms energy: -416.776341 where: bonds (distance) C4'-P energy: -74.351 bonds (distance) P-C4' energy: -75.251 flat angles C4'-P-C4' energy: -96.810 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -126.127 Dist. restrs. and SS energy: 11.368 (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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1222.546845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.546845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.934204 (E_RNA) where: Base-Base interactions energy: -825.712 where: short stacking energy: -344.543 Base-Backbone interact. energy: -0.778 local terms energy: -401.444372 where: bonds (distance) C4'-P energy: -83.606 bonds (distance) P-C4' energy: -87.246 flat angles C4'-P-C4' energy: -90.618 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1041.039550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.039550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.301322 (E_RNA) where: Base-Base interactions energy: -701.803 where: short stacking energy: -284.524 Base-Backbone interact. energy: 8.129 local terms energy: -351.627028 where: bonds (distance) C4'-P energy: -94.065 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -80.043 flat angles P-C4'-P energy: -48.040 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 4.262 (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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -924.222538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.222538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.466509 (E_RNA) where: Base-Base interactions energy: -601.393 where: short stacking energy: -250.601 Base-Backbone interact. energy: -0.230 local terms energy: -328.843773 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 6.244 (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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -786.283892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.283892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.035683 (E_RNA) where: Base-Base interactions energy: -506.727 where: short stacking energy: -218.927 Base-Backbone interact. energy: 0.618 local terms energy: -282.926655 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -681.321958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.321958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.869577 (E_RNA) where: Base-Base interactions energy: -449.988 where: short stacking energy: -170.080 Base-Backbone interact. energy: -3.851 local terms energy: -238.031114 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1614.307920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.307920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.802993 (E_RNA) where: Base-Base interactions energy: -1121.044 where: short stacking energy: -489.075 Base-Backbone interact. energy: 1.908 local terms energy: -497.667327 where: bonds (distance) C4'-P energy: -91.262 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -114.878 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -150.203 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1542.868271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.868271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.616081 (E_RNA) where: Base-Base interactions energy: -1068.496 where: short stacking energy: -441.934 Base-Backbone interact. energy: -0.734 local terms energy: -478.386194 where: bonds (distance) C4'-P energy: -87.713 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -102.638 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -129.895 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1514.934088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.934088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.103779 (E_RNA) where: Base-Base interactions energy: -1043.487 where: short stacking energy: -423.417 Base-Backbone interact. energy: -2.797 local terms energy: -477.819825 where: bonds (distance) C4'-P energy: -86.196 bonds (distance) P-C4' energy: -88.457 flat angles C4'-P-C4' energy: -94.813 flat angles P-C4'-P energy: -70.335 tors. eta vs tors. theta energy: -138.019 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1461.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.905939 (E_RNA) where: Base-Base interactions energy: -1011.744 where: short stacking energy: -410.454 Base-Backbone interact. energy: -2.401 local terms energy: -450.760808 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -97.037 flat angles C4'-P-C4' energy: -96.739 flat angles P-C4'-P energy: -58.762 tors. eta vs tors. theta energy: -119.439 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1425.917151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.917151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.684322 (E_RNA) where: Base-Base interactions energy: -1007.128 where: short stacking energy: -401.724 Base-Backbone interact. energy: -1.470 local terms energy: -431.086938 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -88.746 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -130.238 Dist. restrs. and SS energy: 13.767 (S_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: 298 Temperature: 1.150000 Total energy: -1222.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.743702 (E_RNA) where: Base-Base interactions energy: -860.291 where: short stacking energy: -348.691 Base-Backbone interact. energy: -1.743 local terms energy: -365.710198 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -67.636 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -103.115 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1059.389457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.389457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.027425 (E_RNA) where: Base-Base interactions energy: -707.249 where: short stacking energy: -282.564 Base-Backbone interact. energy: 3.767 local terms energy: -360.544669 where: bonds (distance) C4'-P energy: -80.407 bonds (distance) P-C4' energy: -78.935 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -60.482 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: 4.638 (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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -891.478328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.478328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.497862 (E_RNA) where: Base-Base interactions energy: -602.451 where: short stacking energy: -232.750 Base-Backbone interact. energy: 0.221 local terms energy: -292.268554 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 3.020 (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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -799.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.885468 (E_RNA) where: Base-Base interactions energy: -514.487 where: short stacking energy: -229.468 Base-Backbone interact. energy: 4.159 local terms energy: -292.557156 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -31.864 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -757.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.183635 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -215.051 Base-Backbone interact. energy: -2.327 local terms energy: -266.831929 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 6.075 (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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1618.069210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.069210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.821487 (E_RNA) where: Base-Base interactions energy: -1135.368 where: short stacking energy: -451.040 Base-Backbone interact. energy: -1.119 local terms energy: -484.334596 where: bonds (distance) C4'-P energy: -87.126 bonds (distance) P-C4' energy: -84.848 flat angles C4'-P-C4' energy: -103.751 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -143.702 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1524.133091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.013459 (E_RNA) where: Base-Base interactions energy: -1055.124 where: short stacking energy: -441.423 Base-Backbone interact. energy: -2.891 local terms energy: -469.998568 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -95.558 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -138.318 Dist. restrs. and SS energy: 3.880 (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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1501.860591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.860591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.133743 (E_RNA) where: Base-Base interactions energy: -1034.768 where: short stacking energy: -427.328 Base-Backbone interact. energy: -2.982 local terms energy: -470.383786 where: bonds (distance) C4'-P energy: -79.160 bonds (distance) P-C4' energy: -87.354 flat angles C4'-P-C4' energy: -89.693 flat angles P-C4'-P energy: -75.932 tors. eta vs tors. theta energy: -138.245 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1462.365883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.365883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.936896 (E_RNA) where: Base-Base interactions energy: -1023.247 where: short stacking energy: -412.672 Base-Backbone interact. energy: -2.315 local terms energy: -439.375596 where: bonds (distance) C4'-P energy: -79.251 bonds (distance) P-C4' energy: -76.016 flat angles C4'-P-C4' energy: -95.006 flat angles P-C4'-P energy: -71.682 tors. eta vs tors. theta energy: -117.421 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1393.945572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.945572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.043179 (E_RNA) where: Base-Base interactions energy: -966.911 where: short stacking energy: -412.702 Base-Backbone interact. energy: -3.979 local terms energy: -436.152248 where: bonds (distance) C4'-P energy: -79.906 bonds (distance) P-C4' energy: -86.460 flat angles C4'-P-C4' energy: -90.154 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -128.070 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1193.755692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.755692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.970957 (E_RNA) where: Base-Base interactions energy: -826.884 where: short stacking energy: -324.178 Base-Backbone interact. energy: -1.626 local terms energy: -369.461227 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -81.395 flat angles C4'-P-C4' energy: -89.976 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1043.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.516987 (E_RNA) where: Base-Base interactions energy: -698.007 where: short stacking energy: -288.697 Base-Backbone interact. energy: -0.548 local terms energy: -350.962657 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -82.739 flat angles C4'-P-C4' energy: -83.023 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -990.521527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.521527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.065061 (E_RNA) where: Base-Base interactions energy: -656.626 where: short stacking energy: -274.538 Base-Backbone interact. energy: 0.752 local terms energy: -338.191097 where: bonds (distance) C4'-P energy: -74.837 bonds (distance) P-C4' energy: -72.503 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -822.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.007072 (E_RNA) where: Base-Base interactions energy: -525.566 where: short stacking energy: -221.295 Base-Backbone interact. energy: -2.254 local terms energy: -297.187297 where: bonds (distance) C4'-P energy: -68.259 bonds (distance) P-C4' energy: -87.015 flat angles C4'-P-C4' energy: -62.363 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -28.291 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -767.803662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.803662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.039259 (E_RNA) where: Base-Base interactions energy: -481.686 where: short stacking energy: -204.317 Base-Backbone interact. energy: -1.012 local terms energy: -299.341827 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -78.765 flat angles C4'-P-C4' energy: -83.398 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1633.968556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.968556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.466700 (E_RNA) where: Base-Base interactions energy: -1144.329 where: short stacking energy: -486.340 Base-Backbone interact. energy: -2.125 local terms energy: -489.012668 where: bonds (distance) C4'-P energy: -93.151 bonds (distance) P-C4' energy: -84.124 flat angles C4'-P-C4' energy: -103.335 flat angles P-C4'-P energy: -69.943 tors. eta vs tors. theta energy: -138.460 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1511.054213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.054213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.179800 (E_RNA) where: Base-Base interactions energy: -1031.755 where: short stacking energy: -446.467 Base-Backbone interact. energy: -1.864 local terms energy: -483.560439 where: bonds (distance) C4'-P energy: -90.334 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -73.376 tors. eta vs tors. theta energy: -135.656 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1507.235936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.235936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.972088 (E_RNA) where: Base-Base interactions energy: -1045.515 where: short stacking energy: -420.661 Base-Backbone interact. energy: -3.223 local terms energy: -463.233607 where: bonds (distance) C4'-P energy: -88.584 bonds (distance) P-C4' energy: -85.840 flat angles C4'-P-C4' energy: -97.641 flat angles P-C4'-P energy: -66.204 tors. eta vs tors. theta energy: -124.964 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1457.254494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.254494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.965955 (E_RNA) where: Base-Base interactions energy: -1020.369 where: short stacking energy: -424.570 Base-Backbone interact. energy: -2.563 local terms energy: -440.033549 where: bonds (distance) C4'-P energy: -79.864 bonds (distance) P-C4' energy: -79.276 flat angles C4'-P-C4' energy: -94.636 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -135.870 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1375.313420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.313420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.363033 (E_RNA) where: Base-Base interactions energy: -962.716 where: short stacking energy: -386.409 Base-Backbone interact. energy: 1.620 local terms energy: -423.266496 where: bonds (distance) C4'-P energy: -83.061 bonds (distance) P-C4' energy: -80.119 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -111.341 Dist. restrs. and SS energy: 9.050 (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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1220.973926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.973926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.622443 (E_RNA) where: Base-Base interactions energy: -849.043 where: short stacking energy: -361.611 Base-Backbone interact. energy: -2.563 local terms energy: -371.016596 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -80.264 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -51.904 tors. eta vs tors. theta energy: -94.282 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1058.309327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.309327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.116956 (E_RNA) where: Base-Base interactions energy: -729.059 where: short stacking energy: -296.677 Base-Backbone interact. energy: -2.434 local terms energy: -329.624311 where: bonds (distance) C4'-P energy: -77.837 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -86.940 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -63.822 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -995.639086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.639086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.702650 (E_RNA) where: Base-Base interactions energy: -693.792 where: short stacking energy: -280.719 Base-Backbone interact. energy: -2.761 local terms energy: -309.149022 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -82.738 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -58.395 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -826.719486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.719486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.152059 (E_RNA) where: Base-Base interactions energy: -538.539 where: short stacking energy: -232.034 Base-Backbone interact. energy: 0.677 local terms energy: -299.289702 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -74.309 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -725.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.776399 (E_RNA) where: Base-Base interactions energy: -456.279 where: short stacking energy: -191.043 Base-Backbone interact. energy: 10.780 local terms energy: -293.277241 where: bonds (distance) C4'-P energy: -82.229 bonds (distance) P-C4' energy: -70.411 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1634.937329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.937329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.944409 (E_RNA) where: Base-Base interactions energy: -1137.175 where: short stacking energy: -480.180 Base-Backbone interact. energy: 0.173 local terms energy: -499.943053 where: bonds (distance) C4'-P energy: -92.695 bonds (distance) P-C4' energy: -91.462 flat angles C4'-P-C4' energy: -100.110 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -143.608 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1561.155253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.155253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.729283 (E_RNA) where: Base-Base interactions energy: -1084.207 where: short stacking energy: -455.019 Base-Backbone interact. energy: -2.007 local terms energy: -478.515661 where: bonds (distance) C4'-P energy: -88.580 bonds (distance) P-C4' energy: -87.069 flat angles C4'-P-C4' energy: -98.813 flat angles P-C4'-P energy: -66.444 tors. eta vs tors. theta energy: -137.610 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1495.826997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.826997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.517161 (E_RNA) where: Base-Base interactions energy: -1032.085 where: short stacking energy: -435.335 Base-Backbone interact. energy: -2.422 local terms energy: -469.010153 where: bonds (distance) C4'-P energy: -81.707 bonds (distance) P-C4' energy: -81.807 flat angles C4'-P-C4' energy: -100.277 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -144.455 Dist. restrs. and SS energy: 7.690 (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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1465.288909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.775010 (E_RNA) where: Base-Base interactions energy: -1025.841 where: short stacking energy: -448.922 Base-Backbone interact. energy: 1.079 local terms energy: -448.013462 where: bonds (distance) C4'-P energy: -84.647 bonds (distance) P-C4' energy: -78.013 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -130.051 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1374.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.444866 (E_RNA) where: Base-Base interactions energy: -942.134 where: short stacking energy: -401.303 Base-Backbone interact. energy: -1.200 local terms energy: -443.110038 where: bonds (distance) C4'-P energy: -82.199 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -115.775 Dist. restrs. and SS energy: 11.914 (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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1185.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.265418 (E_RNA) where: Base-Base interactions energy: -822.104 where: short stacking energy: -323.166 Base-Backbone interact. energy: -1.148 local terms energy: -364.013539 where: bonds (distance) C4'-P energy: -85.019 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1073.632253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.632253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.757834 (E_RNA) where: Base-Base interactions energy: -732.787 where: short stacking energy: -310.203 Base-Backbone interact. energy: -3.804 local terms energy: -340.166402 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -71.462 flat angles C4'-P-C4' energy: -78.753 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 3.126 (S_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: -1004.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.320053 (E_RNA) where: Base-Base interactions energy: -701.349 where: short stacking energy: -292.248 Base-Backbone interact. energy: 0.495 local terms energy: -312.466365 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -89.425 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -806.346447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.346447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.551052 (E_RNA) where: Base-Base interactions energy: -516.954 where: short stacking energy: -214.862 Base-Backbone interact. energy: 1.936 local terms energy: -296.532448 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -701.754068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.754068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.064099 (E_RNA) where: Base-Base interactions energy: -458.430 where: short stacking energy: -217.655 Base-Backbone interact. energy: 0.928 local terms energy: -254.562608 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 10.310 (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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1631.239674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.239674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.872131 (E_RNA) where: Base-Base interactions energy: -1128.721 where: short stacking energy: -464.289 Base-Backbone interact. energy: -1.734 local terms energy: -504.416264 where: bonds (distance) C4'-P energy: -82.821 bonds (distance) P-C4' energy: -84.991 flat angles C4'-P-C4' energy: -111.578 flat angles P-C4'-P energy: -77.526 tors. eta vs tors. theta energy: -147.501 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1542.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.648941 (E_RNA) where: Base-Base interactions energy: -1066.659 where: short stacking energy: -450.979 Base-Backbone interact. energy: -2.770 local terms energy: -478.219081 where: bonds (distance) C4'-P energy: -82.899 bonds (distance) P-C4' energy: -92.558 flat angles C4'-P-C4' energy: -91.359 flat angles P-C4'-P energy: -72.565 tors. eta vs tors. theta energy: -138.839 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1484.995998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.995998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.224062 (E_RNA) where: Base-Base interactions energy: -1034.643 where: short stacking energy: -430.637 Base-Backbone interact. energy: -1.270 local terms energy: -455.311269 where: bonds (distance) C4'-P energy: -100.623 bonds (distance) P-C4' energy: -89.992 flat angles C4'-P-C4' energy: -95.939 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -123.232 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1507.635868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.635868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.650650 (E_RNA) where: Base-Base interactions energy: -1026.941 where: short stacking energy: -427.276 Base-Backbone interact. energy: -0.813 local terms energy: -486.897154 where: bonds (distance) C4'-P energy: -91.328 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -102.332 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -133.474 Dist. restrs. and SS energy: 7.015 (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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1344.108097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.108097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.175126 (E_RNA) where: Base-Base interactions energy: -933.490 where: short stacking energy: -385.025 Base-Backbone interact. energy: -1.102 local terms energy: -427.583890 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -90.567 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -123.647 Dist. restrs. and SS energy: 18.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1194.352979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.352979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.017157 (E_RNA) where: Base-Base interactions energy: -813.641 where: short stacking energy: -316.958 Base-Backbone interact. energy: 3.031 local terms energy: -387.406349 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -84.913 flat angles P-C4'-P energy: -66.428 tors. eta vs tors. theta energy: -85.045 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1077.640592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.640592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.790017 (E_RNA) where: Base-Base interactions energy: -725.163 where: short stacking energy: -299.888 Base-Backbone interact. energy: -1.328 local terms energy: -356.298893 where: bonds (distance) C4'-P energy: -88.038 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -992.256130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.256130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.630304 (E_RNA) where: Base-Base interactions energy: -667.341 where: short stacking energy: -264.246 Base-Backbone interact. energy: 0.918 local terms energy: -330.207819 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -79.738 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: 4.374 (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: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -913.309198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.309198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.203531 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -248.940 Base-Backbone interact. energy: 0.349 local terms energy: -323.087423 where: bonds (distance) C4'-P energy: -73.128 bonds (distance) P-C4' energy: -75.951 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -668.072802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.072802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.796987 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -176.312 Base-Backbone interact. energy: 3.089 local terms energy: -276.676309 where: bonds (distance) C4'-P energy: -75.295 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 12.724 (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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1617.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.558490 (E_RNA) where: Base-Base interactions energy: -1123.736 where: short stacking energy: -470.998 Base-Backbone interact. energy: 1.018 local terms energy: -495.840839 where: bonds (distance) C4'-P energy: -82.430 bonds (distance) P-C4' energy: -88.832 flat angles C4'-P-C4' energy: -109.593 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -147.933 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1569.524615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.886656 (E_RNA) where: Base-Base interactions energy: -1089.929 where: short stacking energy: -454.526 Base-Backbone interact. energy: -3.088 local terms energy: -483.869888 where: bonds (distance) C4'-P energy: -86.027 bonds (distance) P-C4' energy: -88.247 flat angles C4'-P-C4' energy: -103.925 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -138.501 Dist. restrs. and SS energy: 7.362 (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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1499.085474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.085474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.435596 (E_RNA) where: Base-Base interactions energy: -1024.295 where: short stacking energy: -437.801 Base-Backbone interact. energy: -3.633 local terms energy: -480.507698 where: bonds (distance) C4'-P energy: -84.896 bonds (distance) P-C4' energy: -92.867 flat angles C4'-P-C4' energy: -101.643 flat angles P-C4'-P energy: -62.901 tors. eta vs tors. theta energy: -138.201 Dist. restrs. and SS energy: 9.350 (S_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: 303 Temperature: 1.050000 Total energy: -1490.460753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.460753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.818327 (E_RNA) where: Base-Base interactions energy: -1044.845 where: short stacking energy: -431.553 Base-Backbone interact. energy: 1.809 local terms energy: -454.783049 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -80.777 flat angles C4'-P-C4' energy: -92.773 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -130.040 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1324.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.539105 (E_RNA) where: Base-Base interactions energy: -944.919 where: short stacking energy: -392.878 Base-Backbone interact. energy: -0.219 local terms energy: -393.400932 where: bonds (distance) C4'-P energy: -68.526 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -88.862 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -113.473 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1271.700527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.700527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.329788 (E_RNA) where: Base-Base interactions energy: -864.329 where: short stacking energy: -344.320 Base-Backbone interact. energy: -5.765 local terms energy: -407.236187 where: bonds (distance) C4'-P energy: -86.274 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -89.883 flat angles P-C4'-P energy: -65.104 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1112.095130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.095130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.823542 (E_RNA) where: Base-Base interactions energy: -740.705 where: short stacking energy: -311.918 Base-Backbone interact. energy: 0.984 local terms energy: -379.102057 where: bonds (distance) C4'-P energy: -80.573 bonds (distance) P-C4' energy: -76.858 flat angles C4'-P-C4' energy: -92.588 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: 6.728 (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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1007.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.926214 (E_RNA) where: Base-Base interactions energy: -670.806 where: short stacking energy: -291.569 Base-Backbone interact. energy: 1.111 local terms energy: -342.231408 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -52.901 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -908.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.064373 (E_RNA) where: Base-Base interactions energy: -602.192 where: short stacking energy: -252.558 Base-Backbone interact. energy: 0.682 local terms energy: -315.554575 where: bonds (distance) C4'-P energy: -76.499 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 8.598 (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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -663.157367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.157367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.423212 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -202.819 Base-Backbone interact. energy: 1.344 local terms energy: -248.971475 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 17.266 (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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1601.887785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.887785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.716801 (E_RNA) where: Base-Base interactions energy: -1122.565 where: short stacking energy: -471.803 Base-Backbone interact. energy: -4.020 local terms energy: -481.132685 where: bonds (distance) C4'-P energy: -82.818 bonds (distance) P-C4' energy: -89.197 flat angles C4'-P-C4' energy: -96.141 flat angles P-C4'-P energy: -74.394 tors. eta vs tors. theta energy: -138.583 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1580.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.256088 (E_RNA) where: Base-Base interactions energy: -1101.023 where: short stacking energy: -457.128 Base-Backbone interact. energy: 0.209 local terms energy: -481.441755 where: bonds (distance) C4'-P energy: -85.451 bonds (distance) P-C4' energy: -81.747 flat angles C4'-P-C4' energy: -110.480 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -139.009 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1513.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.669763 (E_RNA) where: Base-Base interactions energy: -1074.029 where: short stacking energy: -453.718 Base-Backbone interact. energy: -2.170 local terms energy: -444.470764 where: bonds (distance) C4'-P energy: -73.729 bonds (distance) P-C4' energy: -69.611 flat angles C4'-P-C4' energy: -99.625 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -143.907 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1480.485505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.485505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.018410 (E_RNA) where: Base-Base interactions energy: -1026.500 where: short stacking energy: -421.606 Base-Backbone interact. energy: -0.146 local terms energy: -459.372495 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -88.018 flat angles C4'-P-C4' energy: -98.168 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -126.810 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1332.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.797108 (E_RNA) where: Base-Base interactions energy: -937.314 where: short stacking energy: -385.428 Base-Backbone interact. energy: -4.447 local terms energy: -401.036239 where: bonds (distance) C4'-P energy: -75.035 bonds (distance) P-C4' energy: -80.806 flat angles C4'-P-C4' energy: -90.130 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -104.834 Dist. restrs. and SS energy: 10.708 (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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1203.776676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.776676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.665261 (E_RNA) where: Base-Base interactions energy: -830.566 where: short stacking energy: -336.589 Base-Backbone interact. energy: 0.648 local terms energy: -376.747298 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -97.900 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1124.257817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.257817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.211148 (E_RNA) where: Base-Base interactions energy: -766.441 where: short stacking energy: -346.209 Base-Backbone interact. energy: -1.322 local terms energy: -357.448198 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -91.348 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -974.149500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.149500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.330308 (E_RNA) where: Base-Base interactions energy: -625.601 where: short stacking energy: -238.306 Base-Backbone interact. energy: -3.182 local terms energy: -353.546763 where: bonds (distance) C4'-P energy: -89.504 bonds (distance) P-C4' energy: -87.719 flat angles C4'-P-C4' energy: -87.327 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -907.881242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.881242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.944279 (E_RNA) where: Base-Base interactions energy: -555.528 where: short stacking energy: -236.670 Base-Backbone interact. energy: 1.035 local terms energy: -356.451233 where: bonds (distance) C4'-P energy: -79.571 bonds (distance) P-C4' energy: -86.745 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -64.129 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -622.726586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.726586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.831852 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -151.161 Base-Backbone interact. energy: 1.089 local terms energy: -248.448629 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -72.923 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 14.105 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1611.793092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.544703 (E_RNA) where: Base-Base interactions energy: -1117.059 where: short stacking energy: -429.082 Base-Backbone interact. energy: -4.274 local terms energy: -493.212092 where: bonds (distance) C4'-P energy: -93.837 bonds (distance) P-C4' energy: -88.855 flat angles C4'-P-C4' energy: -99.418 flat angles P-C4'-P energy: -86.558 tors. eta vs tors. theta energy: -124.545 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1589.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.675889 (E_RNA) where: Base-Base interactions energy: -1128.809 where: short stacking energy: -472.726 Base-Backbone interact. energy: 4.133 local terms energy: -466.999625 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -85.252 flat angles C4'-P-C4' energy: -96.770 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -144.135 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1520.545130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.545130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.599592 (E_RNA) where: Base-Base interactions energy: -1045.610 where: short stacking energy: -447.833 Base-Backbone interact. energy: -0.528 local terms energy: -481.461647 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -86.383 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -137.834 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1451.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.091322 (E_RNA) where: Base-Base interactions energy: -1017.358 where: short stacking energy: -417.345 Base-Backbone interact. energy: -2.082 local terms energy: -439.651743 where: bonds (distance) C4'-P energy: -71.298 bonds (distance) P-C4' energy: -81.513 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -71.234 tors. eta vs tors. theta energy: -128.385 Dist. restrs. and SS energy: 7.227 (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: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1309.316628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.316628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.969332 (E_RNA) where: Base-Base interactions energy: -911.226 where: short stacking energy: -377.760 Base-Backbone interact. energy: 4.438 local terms energy: -413.181121 where: bonds (distance) C4'-P energy: -79.178 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -85.904 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -109.206 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1292.322766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.322766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.657475 (E_RNA) where: Base-Base interactions energy: -886.183 where: short stacking energy: -366.775 Base-Backbone interact. energy: -0.603 local terms energy: -408.871867 where: bonds (distance) C4'-P energy: -75.174 bonds (distance) P-C4' energy: -87.917 flat angles C4'-P-C4' energy: -93.143 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -100.864 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1112.598564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.598564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.204082 (E_RNA) where: Base-Base interactions energy: -745.685 where: short stacking energy: -299.582 Base-Backbone interact. energy: 1.607 local terms energy: -370.126769 where: bonds (distance) C4'-P energy: -72.734 bonds (distance) P-C4' energy: -94.431 flat angles C4'-P-C4' energy: -69.524 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -77.788 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1017.129635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.129635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.351278 (E_RNA) where: Base-Base interactions energy: -663.198 where: short stacking energy: -284.741 Base-Backbone interact. energy: -1.147 local terms energy: -357.006708 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -73.082 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -70.582 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -940.316759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.316759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.846932 (E_RNA) where: Base-Base interactions energy: -644.136 where: short stacking energy: -267.018 Base-Backbone interact. energy: -0.971 local terms energy: -298.740447 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -641.919808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.919808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.689845 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -194.159 Base-Backbone interact. energy: 0.080 local terms energy: -238.104294 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -75.576 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1642.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.751885 (E_RNA) where: Base-Base interactions energy: -1146.063 where: short stacking energy: -484.622 Base-Backbone interact. energy: 0.325 local terms energy: -504.013477 where: bonds (distance) C4'-P energy: -78.958 bonds (distance) P-C4' energy: -96.126 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -75.382 tors. eta vs tors. theta energy: -143.155 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1572.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.841175 (E_RNA) where: Base-Base interactions energy: -1075.880 where: short stacking energy: -447.031 Base-Backbone interact. energy: -2.280 local terms energy: -496.681840 where: bonds (distance) C4'-P energy: -98.855 bonds (distance) P-C4' energy: -90.679 flat angles C4'-P-C4' energy: -101.957 flat angles P-C4'-P energy: -70.120 tors. eta vs tors. theta energy: -135.070 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1506.519817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.519817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.759863 (E_RNA) where: Base-Base interactions energy: -1043.770 where: short stacking energy: -436.158 Base-Backbone interact. energy: -1.146 local terms energy: -469.843370 where: bonds (distance) C4'-P energy: -86.309 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -97.771 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -138.523 Dist. restrs. and SS energy: 8.240 (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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1434.026079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.026079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.974858 (E_RNA) where: Base-Base interactions energy: -971.721 where: short stacking energy: -425.182 Base-Backbone interact. energy: -1.830 local terms energy: -466.424083 where: bonds (distance) C4'-P energy: -81.663 bonds (distance) P-C4' energy: -82.367 flat angles C4'-P-C4' energy: -103.414 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -132.107 Dist. restrs. and SS energy: 5.949 (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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1305.025896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.025896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.979708 (E_RNA) where: Base-Base interactions energy: -884.835 where: short stacking energy: -369.126 Base-Backbone interact. energy: 3.381 local terms energy: -435.526300 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -94.984 flat angles C4'-P-C4' energy: -83.798 flat angles P-C4'-P energy: -68.070 tors. eta vs tors. theta energy: -114.034 Dist. restrs. and SS energy: 11.954 (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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1284.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.182918 (E_RNA) where: Base-Base interactions energy: -908.779 where: short stacking energy: -360.450 Base-Backbone interact. energy: 3.113 local terms energy: -380.516256 where: bonds (distance) C4'-P energy: -88.615 bonds (distance) P-C4' energy: -80.854 flat angles C4'-P-C4' energy: -78.852 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -87.379 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1088.706074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.706074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.018847 (E_RNA) where: Base-Base interactions energy: -758.666 where: short stacking energy: -302.514 Base-Backbone interact. energy: -2.092 local terms energy: -329.260755 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -89.628 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -64.196 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1007.340580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.340580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.267157 (E_RNA) where: Base-Base interactions energy: -687.672 where: short stacking energy: -296.468 Base-Backbone interact. energy: -2.746 local terms energy: -330.848832 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -82.599 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -923.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.292732 (E_RNA) where: Base-Base interactions energy: -621.044 where: short stacking energy: -257.386 Base-Backbone interact. energy: 5.698 local terms energy: -311.946633 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -78.468 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -699.154444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.154444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.974455 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -194.364 Base-Backbone interact. energy: 1.707 local terms energy: -271.315827 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -81.188 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1590.049085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.568718 (E_RNA) where: Base-Base interactions energy: -1105.196 where: short stacking energy: -445.221 Base-Backbone interact. energy: -3.824 local terms energy: -488.548706 where: bonds (distance) C4'-P energy: -95.911 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -97.129 flat angles P-C4'-P energy: -73.384 tors. eta vs tors. theta energy: -133.851 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1585.501435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.501435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.426952 (E_RNA) where: Base-Base interactions energy: -1104.374 where: short stacking energy: -461.248 Base-Backbone interact. energy: 0.990 local terms energy: -483.043345 where: bonds (distance) C4'-P energy: -80.832 bonds (distance) P-C4' energy: -81.226 flat angles C4'-P-C4' energy: -104.360 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -147.882 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1550.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.851782 (E_RNA) where: Base-Base interactions energy: -1068.865 where: short stacking energy: -440.620 Base-Backbone interact. energy: -2.037 local terms energy: -485.949906 where: bonds (distance) C4'-P energy: -85.442 bonds (distance) P-C4' energy: -90.728 flat angles C4'-P-C4' energy: -102.523 flat angles P-C4'-P energy: -68.698 tors. eta vs tors. theta energy: -138.559 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1435.807522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.807522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.523847 (E_RNA) where: Base-Base interactions energy: -978.671 where: short stacking energy: -414.731 Base-Backbone interact. energy: -0.786 local terms energy: -460.066820 where: bonds (distance) C4'-P energy: -82.959 bonds (distance) P-C4' energy: -76.500 flat angles C4'-P-C4' energy: -101.311 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -133.964 Dist. restrs. and SS energy: 3.716 (S_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: 307 Temperature: 1.100000 Total energy: -1306.185698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.185698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.719950 (E_RNA) where: Base-Base interactions energy: -911.174 where: short stacking energy: -399.368 Base-Backbone interact. energy: -2.816 local terms energy: -401.729941 where: bonds (distance) C4'-P energy: -80.937 bonds (distance) P-C4' energy: -89.700 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -108.593 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1316.936843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.074485 (E_RNA) where: Base-Base interactions energy: -942.221 where: short stacking energy: -369.022 Base-Backbone interact. energy: 5.949 local terms energy: -381.802821 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -92.940 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -101.861 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1062.438551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.438551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.416984 (E_RNA) where: Base-Base interactions energy: -741.051 where: short stacking energy: -293.759 Base-Backbone interact. energy: 4.392 local terms energy: -329.758189 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -78.786 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -60.663 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -952.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.031365 (E_RNA) where: Base-Base interactions energy: -621.209 where: short stacking energy: -254.431 Base-Backbone interact. energy: -3.298 local terms energy: -335.524216 where: bonds (distance) C4'-P energy: -68.330 bonds (distance) P-C4' energy: -73.434 flat angles C4'-P-C4' energy: -82.119 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -947.219511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.219511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.810222 (E_RNA) where: Base-Base interactions energy: -627.972 where: short stacking energy: -263.437 Base-Backbone interact. energy: -2.171 local terms energy: -319.666810 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -73.250 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -707.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.769261 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -200.279 Base-Backbone interact. energy: 1.654 local terms energy: -289.725278 where: bonds (distance) C4'-P energy: -72.742 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1622.863594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.863594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.387122 (E_RNA) where: Base-Base interactions energy: -1136.223 where: short stacking energy: -461.163 Base-Backbone interact. energy: -0.701 local terms energy: -486.463548 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -95.803 flat angles C4'-P-C4' energy: -101.391 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -138.124 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1589.245679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.245679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.516380 (E_RNA) where: Base-Base interactions energy: -1115.436 where: short stacking energy: -463.161 Base-Backbone interact. energy: 4.891 local terms energy: -486.970625 where: bonds (distance) C4'-P energy: -95.609 bonds (distance) P-C4' energy: -84.573 flat angles C4'-P-C4' energy: -103.207 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -129.521 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1499.706046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.706046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.202613 (E_RNA) where: Base-Base interactions energy: -1038.327 where: short stacking energy: -426.540 Base-Backbone interact. energy: -1.014 local terms energy: -465.861537 where: bonds (distance) C4'-P energy: -80.261 bonds (distance) P-C4' energy: -82.488 flat angles C4'-P-C4' energy: -95.366 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: -140.060 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1443.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.625491 (E_RNA) where: Base-Base interactions energy: -1010.374 where: short stacking energy: -424.238 Base-Backbone interact. energy: -1.126 local terms energy: -440.125458 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -99.091 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -127.319 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1359.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.648389 (E_RNA) where: Base-Base interactions energy: -939.632 where: short stacking energy: -351.720 Base-Backbone interact. energy: -2.382 local terms energy: -418.633961 where: bonds (distance) C4'-P energy: -81.877 bonds (distance) P-C4' energy: -91.941 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -97.645 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1224.369126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.369126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.057286 (E_RNA) where: Base-Base interactions energy: -842.435 where: short stacking energy: -349.657 Base-Backbone interact. energy: -3.427 local terms energy: -395.195245 where: bonds (distance) C4'-P energy: -69.530 bonds (distance) P-C4' energy: -77.381 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -65.962 tors. eta vs tors. theta energy: -92.541 Dist. restrs. and SS energy: 16.688 (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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1085.009463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.009463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.207980 (E_RNA) where: Base-Base interactions energy: -718.415 where: short stacking energy: -298.471 Base-Backbone interact. energy: 1.441 local terms energy: -371.234446 where: bonds (distance) C4'-P energy: -69.823 bonds (distance) P-C4' energy: -80.448 flat angles C4'-P-C4' energy: -88.549 flat angles P-C4'-P energy: -63.254 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 3.199 (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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -955.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.580600 (E_RNA) where: Base-Base interactions energy: -651.860 where: short stacking energy: -256.433 Base-Backbone interact. energy: -4.006 local terms energy: -313.713891 where: bonds (distance) C4'-P energy: -89.526 bonds (distance) P-C4' energy: -69.069 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -989.589872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.589872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.137364 (E_RNA) where: Base-Base interactions energy: -639.901 where: short stacking energy: -260.656 Base-Backbone interact. energy: 1.046 local terms energy: -357.281816 where: bonds (distance) C4'-P energy: -71.186 bonds (distance) P-C4' energy: -86.136 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -63.768 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -730.630981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.630981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.452137 (E_RNA) where: Base-Base interactions energy: -468.383 where: short stacking energy: -196.804 Base-Backbone interact. energy: 4.578 local terms energy: -275.647045 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1613.983644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.983644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.384543 (E_RNA) where: Base-Base interactions energy: -1129.714 where: short stacking energy: -463.432 Base-Backbone interact. energy: 3.817 local terms energy: -490.486775 where: bonds (distance) C4'-P energy: -94.312 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -101.102 flat angles P-C4'-P energy: -73.644 tors. eta vs tors. theta energy: -136.692 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. 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: -1537.218824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.218824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.472200 (E_RNA) where: Base-Base interactions energy: -1057.961 where: short stacking energy: -448.248 Base-Backbone interact. energy: -1.700 local terms energy: -484.811482 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -102.851 flat angles P-C4'-P energy: -70.754 tors. eta vs tors. theta energy: -136.008 Dist. restrs. and SS energy: 7.253 (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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1530.887705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.887705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.100260 (E_RNA) where: Base-Base interactions energy: -1072.168 where: short stacking energy: -438.236 Base-Backbone interact. energy: -0.701 local terms energy: -465.230513 where: bonds (distance) C4'-P energy: -91.166 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -101.159 flat angles P-C4'-P energy: -59.861 tors. eta vs tors. theta energy: -128.734 Dist. restrs. and SS energy: 7.213 (S_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: 309 Temperature: 1.050000 Total energy: -1439.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.535757 (E_RNA) where: Base-Base interactions energy: -975.914 where: short stacking energy: -412.316 Base-Backbone interact. energy: -2.103 local terms energy: -467.518449 where: bonds (distance) C4'-P energy: -85.344 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -69.312 tors. eta vs tors. theta energy: -124.543 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1351.102509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.102509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.169764 (E_RNA) where: Base-Base interactions energy: -932.668 where: short stacking energy: -374.335 Base-Backbone interact. energy: -1.775 local terms energy: -420.726347 where: bonds (distance) C4'-P energy: -85.400 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -71.154 tors. eta vs tors. theta energy: -95.336 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1250.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.219931 (E_RNA) where: Base-Base interactions energy: -859.782 where: short stacking energy: -346.140 Base-Backbone interact. energy: -0.287 local terms energy: -402.150863 where: bonds (distance) C4'-P energy: -84.560 bonds (distance) P-C4' energy: -80.728 flat angles C4'-P-C4' energy: -88.835 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -93.871 Dist. restrs. and SS energy: 11.763 (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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1102.706050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.706050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.921109 (E_RNA) where: Base-Base interactions energy: -753.903 where: short stacking energy: -294.132 Base-Backbone interact. energy: -0.425 local terms energy: -350.592702 where: bonds (distance) C4'-P energy: -77.185 bonds (distance) P-C4' energy: -74.148 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -66.557 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1006.660851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.660851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.323230 (E_RNA) where: Base-Base interactions energy: -683.993 where: short stacking energy: -255.534 Base-Backbone interact. energy: 0.873 local terms energy: -329.203813 where: bonds (distance) C4'-P energy: -76.434 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -80.104 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -939.767280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.767280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.746951 (E_RNA) where: Base-Base interactions energy: -620.233 where: short stacking energy: -250.756 Base-Backbone interact. energy: -4.201 local terms energy: -321.313223 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -53.017 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -776.668095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.668095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.942654 (E_RNA) where: Base-Base interactions energy: -514.994 where: short stacking energy: -204.948 Base-Backbone interact. energy: 1.629 local terms energy: -275.577168 where: bonds (distance) C4'-P energy: -76.537 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -69.686 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 12.275 (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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1626.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.439561 (E_RNA) where: Base-Base interactions energy: -1126.433 where: short stacking energy: -467.465 Base-Backbone interact. energy: -1.082 local terms energy: -500.925196 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -83.436 flat angles C4'-P-C4' energy: -102.735 flat angles P-C4'-P energy: -77.456 tors. eta vs tors. theta energy: -140.322 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1550.112750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.112750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.286299 (E_RNA) where: Base-Base interactions energy: -1093.630 where: short stacking energy: -464.807 Base-Backbone interact. energy: -1.103 local terms energy: -462.553211 where: bonds (distance) C4'-P energy: -82.705 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -146.548 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1524.883393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.883393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.106601 (E_RNA) where: Base-Base interactions energy: -1059.906 where: short stacking energy: -442.174 Base-Backbone interact. energy: -2.756 local terms energy: -470.445144 where: bonds (distance) C4'-P energy: -89.668 bonds (distance) P-C4' energy: -82.984 flat angles C4'-P-C4' energy: -99.795 flat angles P-C4'-P energy: -69.800 tors. eta vs tors. theta energy: -128.197 Dist. restrs. and SS energy: 8.223 (S_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: 310 Temperature: 1.050000 Total energy: -1391.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.731041 (E_RNA) where: Base-Base interactions energy: -947.014 where: short stacking energy: -386.631 Base-Backbone interact. energy: -0.425 local terms energy: -452.292751 where: bonds (distance) C4'-P energy: -81.398 bonds (distance) P-C4' energy: -99.270 flat angles C4'-P-C4' energy: -89.975 flat angles P-C4'-P energy: -64.467 tors. eta vs tors. theta energy: -117.183 Dist. restrs. and SS energy: 8.348 (S_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: 310 Temperature: 1.100000 Total energy: -1333.278261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.278261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.016020 (E_RNA) where: Base-Base interactions energy: -914.516 where: short stacking energy: -371.363 Base-Backbone interact. energy: -1.565 local terms energy: -420.935322 where: bonds (distance) C4'-P energy: -82.527 bonds (distance) P-C4' energy: -99.629 flat angles C4'-P-C4' energy: -88.366 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -99.095 Dist. restrs. and SS energy: 3.738 (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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1270.086091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.086091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.809941 (E_RNA) where: Base-Base interactions energy: -876.472 where: short stacking energy: -378.804 Base-Backbone interact. energy: -3.711 local terms energy: -402.626514 where: bonds (distance) C4'-P energy: -72.105 bonds (distance) P-C4' energy: -74.540 flat angles C4'-P-C4' energy: -98.011 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -98.588 Dist. restrs. and SS energy: 12.724 (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: 310 Temperature: 1.200000 Total energy: -1066.866808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.866808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.282767 (E_RNA) where: Base-Base interactions energy: -722.668 where: short stacking energy: -302.511 Base-Backbone interact. energy: 0.871 local terms energy: -346.486263 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -78.901 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1011.243375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.243375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.319211 (E_RNA) where: Base-Base interactions energy: -663.908 where: short stacking energy: -268.883 Base-Backbone interact. energy: -1.755 local terms energy: -348.656266 where: bonds (distance) C4'-P energy: -84.854 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -70.013 flat angles P-C4'-P energy: -68.582 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -936.799608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.799608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.762983 (E_RNA) where: Base-Base interactions energy: -616.443 where: short stacking energy: -255.980 Base-Backbone interact. energy: -0.868 local terms energy: -330.451350 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -74.944 flat angles C4'-P-C4' energy: -72.275 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -753.059796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.059796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554828 (E_RNA) where: Base-Base interactions energy: -469.972 where: short stacking energy: -217.978 Base-Backbone interact. energy: 4.789 local terms energy: -297.371854 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -73.036 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 9.495 (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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1622.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.292216 (E_RNA) where: Base-Base interactions energy: -1148.143 where: short stacking energy: -467.483 Base-Backbone interact. energy: -2.638 local terms energy: -474.511198 where: bonds (distance) C4'-P energy: -75.937 bonds (distance) P-C4' energy: -94.796 flat angles C4'-P-C4' energy: -102.972 flat angles P-C4'-P energy: -70.746 tors. eta vs tors. theta energy: -130.061 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1574.738039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.738039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.087545 (E_RNA) where: Base-Base interactions energy: -1109.986 where: short stacking energy: -452.772 Base-Backbone interact. energy: -4.608 local terms energy: -468.493425 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -78.486 flat angles C4'-P-C4' energy: -98.634 flat angles P-C4'-P energy: -72.952 tors. eta vs tors. theta energy: -131.449 Dist. restrs. and SS energy: 8.350 (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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1529.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.981246 (E_RNA) where: Base-Base interactions energy: -1046.260 where: short stacking energy: -432.310 Base-Backbone interact. energy: -0.059 local terms energy: -489.662558 where: bonds (distance) C4'-P energy: -89.342 bonds (distance) P-C4' energy: -92.262 flat angles C4'-P-C4' energy: -100.807 flat angles P-C4'-P energy: -68.722 tors. eta vs tors. theta energy: -138.529 Dist. restrs. and SS energy: 6.774 (S_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: 311 Temperature: 1.050000 Total energy: -1368.185656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.185656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.407745 (E_RNA) where: Base-Base interactions energy: -956.209 where: short stacking energy: -402.689 Base-Backbone interact. energy: -2.241 local terms energy: -417.957792 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -92.363 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -119.496 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1398.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.548469 (E_RNA) where: Base-Base interactions energy: -976.717 where: short stacking energy: -388.778 Base-Backbone interact. energy: -2.935 local terms energy: -420.896382 where: bonds (distance) C4'-P energy: -78.789 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -93.610 flat angles P-C4'-P energy: -64.337 tors. eta vs tors. theta energy: -106.920 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1309.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.780503 (E_RNA) where: Base-Base interactions energy: -896.250 where: short stacking energy: -357.856 Base-Backbone interact. energy: 2.414 local terms energy: -424.944356 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -90.460 flat angles C4'-P-C4' energy: -97.449 flat angles P-C4'-P energy: -63.135 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1099.149060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.149060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.478102 (E_RNA) where: Base-Base interactions energy: -744.171 where: short stacking energy: -298.426 Base-Backbone interact. energy: 5.399 local terms energy: -364.706712 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -86.338 flat angles C4'-P-C4' energy: -84.134 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1059.412752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.412752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.887694 (E_RNA) where: Base-Base interactions energy: -710.519 where: short stacking energy: -280.332 Base-Backbone interact. energy: -2.388 local terms energy: -348.980833 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -88.710 flat angles C4'-P-C4' energy: -85.764 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -67.759 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -924.679526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.679526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.992229 (E_RNA) where: Base-Base interactions energy: -605.063 where: short stacking energy: -249.352 Base-Backbone interact. energy: 2.131 local terms energy: -333.060554 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -83.705 flat angles C4'-P-C4' energy: -80.458 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -735.835359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.835359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709746 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -188.740 Base-Backbone interact. energy: -2.554 local terms energy: -287.799573 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -90.190 flat angles C4'-P-C4' energy: -71.644 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1593.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.877331 (E_RNA) where: Base-Base interactions energy: -1128.318 where: short stacking energy: -449.251 Base-Backbone interact. energy: -3.463 local terms energy: -471.096523 where: bonds (distance) C4'-P energy: -86.752 bonds (distance) P-C4' energy: -85.385 flat angles C4'-P-C4' energy: -99.029 flat angles P-C4'-P energy: -72.061 tors. eta vs tors. theta energy: -127.870 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1600.864412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.864412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.852906 (E_RNA) where: Base-Base interactions energy: -1096.783 where: short stacking energy: -457.163 Base-Backbone interact. energy: -4.482 local terms energy: -503.587849 where: bonds (distance) C4'-P energy: -96.604 bonds (distance) P-C4' energy: -94.401 flat angles C4'-P-C4' energy: -109.401 flat angles P-C4'-P energy: -66.324 tors. eta vs tors. theta energy: -136.857 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1529.762123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.762123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.608228 (E_RNA) where: Base-Base interactions energy: -1068.808 where: short stacking energy: -431.709 Base-Backbone interact. energy: 0.028 local terms energy: -466.828181 where: bonds (distance) C4'-P energy: -84.509 bonds (distance) P-C4' energy: -84.817 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -128.999 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1396.589818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.589818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.413897 (E_RNA) where: Base-Base interactions energy: -962.318 where: short stacking energy: -386.348 Base-Backbone interact. energy: -0.124 local terms energy: -439.971357 where: bonds (distance) C4'-P energy: -89.805 bonds (distance) P-C4' energy: -82.250 flat angles C4'-P-C4' energy: -90.534 flat angles P-C4'-P energy: -67.084 tors. eta vs tors. theta energy: -110.298 Dist. restrs. and SS energy: 5.824 (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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1380.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.405943 (E_RNA) where: Base-Base interactions energy: -947.435 where: short stacking energy: -374.383 Base-Backbone interact. energy: -1.684 local terms energy: -434.287123 where: bonds (distance) C4'-P energy: -90.654 bonds (distance) P-C4' energy: -86.464 flat angles C4'-P-C4' energy: -90.910 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -114.606 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1287.880802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.880802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.628797 (E_RNA) where: Base-Base interactions energy: -888.066 where: short stacking energy: -387.653 Base-Backbone interact. energy: -0.436 local terms energy: -412.126780 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -86.330 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -63.053 tors. eta vs tors. theta energy: -105.267 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1037.792527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.792527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.669223 (E_RNA) where: Base-Base interactions energy: -717.952 where: short stacking energy: -288.677 Base-Backbone interact. energy: 0.340 local terms energy: -326.057523 where: bonds (distance) C4'-P energy: -76.644 bonds (distance) P-C4' energy: -77.417 flat angles C4'-P-C4' energy: -74.898 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 5.877 (S_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: 312 Temperature: 1.250000 Total energy: -997.981955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.981955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.790055 (E_RNA) where: Base-Base interactions energy: -670.917 where: short stacking energy: -254.501 Base-Backbone interact. energy: -2.918 local terms energy: -329.955631 where: bonds (distance) C4'-P energy: -64.598 bonds (distance) P-C4' energy: -84.058 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -64.739 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -943.753204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.753204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.358425 (E_RNA) where: Base-Base interactions energy: -608.608 where: short stacking energy: -252.354 Base-Backbone interact. energy: -3.086 local terms energy: -341.664535 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -81.777 flat angles C4'-P-C4' energy: -83.502 flat angles P-C4'-P energy: -52.706 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -736.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.169351 (E_RNA) where: Base-Base interactions energy: -459.025 where: short stacking energy: -191.666 Base-Backbone interact. energy: 4.909 local terms energy: -294.054263 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -88.777 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1593.904386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.904386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.533172 (E_RNA) where: Base-Base interactions energy: -1101.479 where: short stacking energy: -450.341 Base-Backbone interact. energy: -4.918 local terms energy: -491.136336 where: bonds (distance) C4'-P energy: -86.740 bonds (distance) P-C4' energy: -94.918 flat angles C4'-P-C4' energy: -99.678 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -140.511 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1567.925989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.925989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.106704 (E_RNA) where: Base-Base interactions energy: -1083.340 where: short stacking energy: -448.771 Base-Backbone interact. energy: -2.065 local terms energy: -486.701476 where: bonds (distance) C4'-P energy: -84.836 bonds (distance) P-C4' energy: -90.284 flat angles C4'-P-C4' energy: -107.760 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -133.280 Dist. restrs. and SS energy: 4.181 (S_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: -1505.245193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.245193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.559484 (E_RNA) where: Base-Base interactions energy: -1047.230 where: short stacking energy: -432.470 Base-Backbone interact. energy: -3.790 local terms energy: -457.540059 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -69.481 flat angles C4'-P-C4' energy: -107.172 flat angles P-C4'-P energy: -71.369 tors. eta vs tors. theta energy: -139.292 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1404.177976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.177976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.162853 (E_RNA) where: Base-Base interactions energy: -962.247 where: short stacking energy: -415.982 Base-Backbone interact. energy: -1.931 local terms energy: -445.985007 where: bonds (distance) C4'-P energy: -83.636 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -91.487 flat angles P-C4'-P energy: -59.697 tors. eta vs tors. theta energy: -128.155 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1366.611913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.611913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.760759 (E_RNA) where: Base-Base interactions energy: -958.483 where: short stacking energy: -395.582 Base-Backbone interact. energy: -0.525 local terms energy: -410.752643 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -78.129 flat angles C4'-P-C4' energy: -86.971 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -103.694 Dist. restrs. and SS energy: 3.149 (S_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: 313 Temperature: 1.150000 Total energy: -1320.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.587954 (E_RNA) where: Base-Base interactions energy: -923.443 where: short stacking energy: -372.917 Base-Backbone interact. energy: 1.603 local terms energy: -411.748012 where: bonds (distance) C4'-P energy: -78.100 bonds (distance) P-C4' energy: -93.253 flat angles C4'-P-C4' energy: -81.928 flat angles P-C4'-P energy: -52.869 tors. eta vs tors. theta energy: -105.598 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1105.869593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.869593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.146472 (E_RNA) where: Base-Base interactions energy: -723.436 where: short stacking energy: -317.475 Base-Backbone interact. energy: -2.362 local terms energy: -390.348677 where: bonds (distance) C4'-P energy: -84.415 bonds (distance) P-C4' energy: -91.735 flat angles C4'-P-C4' energy: -80.656 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 10.277 (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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1040.180476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.180476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.619179 (E_RNA) where: Base-Base interactions energy: -722.757 where: short stacking energy: -287.035 Base-Backbone interact. energy: -1.433 local terms energy: -323.428936 where: bonds (distance) C4'-P energy: -70.968 bonds (distance) P-C4' energy: -66.422 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -920.736449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.406335 (E_RNA) where: Base-Base interactions energy: -619.464 where: short stacking energy: -258.076 Base-Backbone interact. energy: -0.403 local terms energy: -311.538706 where: bonds (distance) C4'-P energy: -82.029 bonds (distance) P-C4' energy: -75.659 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -702.079082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.079082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.192355 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -180.423 Base-Backbone interact. energy: -1.976 local terms energy: -305.861878 where: bonds (distance) C4'-P energy: -83.380 bonds (distance) P-C4' energy: -80.699 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1595.054042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.054042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.843304 (E_RNA) where: Base-Base interactions energy: -1120.897 where: short stacking energy: -469.884 Base-Backbone interact. energy: -2.164 local terms energy: -482.781451 where: bonds (distance) C4'-P energy: -81.511 bonds (distance) P-C4' energy: -88.483 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -142.772 Dist. restrs. and SS energy: 10.789 (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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1573.699606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.699606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.964546 (E_RNA) where: Base-Base interactions energy: -1100.367 where: short stacking energy: -454.170 Base-Backbone interact. energy: -1.158 local terms energy: -476.440199 where: bonds (distance) C4'-P energy: -86.383 bonds (distance) P-C4' energy: -80.288 flat angles C4'-P-C4' energy: -101.719 flat angles P-C4'-P energy: -73.016 tors. eta vs tors. theta energy: -135.034 Dist. restrs. and SS energy: 4.265 (S_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: -1527.019601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.019601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.356649 (E_RNA) where: Base-Base interactions energy: -1076.374 where: short stacking energy: -442.235 Base-Backbone interact. energy: -3.060 local terms energy: -452.922596 where: bonds (distance) C4'-P energy: -83.617 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -126.134 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1402.396960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.396960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.798591 (E_RNA) where: Base-Base interactions energy: -963.280 where: short stacking energy: -400.203 Base-Backbone interact. energy: -2.665 local terms energy: -438.853072 where: bonds (distance) C4'-P energy: -87.879 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -93.561 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -129.154 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1370.033237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.033237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.727131 (E_RNA) where: Base-Base interactions energy: -955.903 where: short stacking energy: -400.051 Base-Backbone interact. energy: -3.522 local terms energy: -414.302205 where: bonds (distance) C4'-P energy: -85.090 bonds (distance) P-C4' energy: -81.612 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -56.000 tors. eta vs tors. theta energy: -110.188 Dist. restrs. and SS energy: 3.694 (S_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: 314 Temperature: 1.150000 Total energy: -1331.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.235347 (E_RNA) where: Base-Base interactions energy: -946.274 where: short stacking energy: -394.590 Base-Backbone interact. energy: 13.169 local terms energy: -411.130627 where: bonds (distance) C4'-P energy: -85.760 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -98.064 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -114.547 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1066.508472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.508472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.774408 (E_RNA) where: Base-Base interactions energy: -700.409 where: short stacking energy: -321.542 Base-Backbone interact. energy: 2.434 local terms energy: -371.799793 where: bonds (distance) C4'-P energy: -85.999 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -86.411 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 3.266 (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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1000.269629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.269629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.383520 (E_RNA) where: Base-Base interactions energy: -689.900 where: short stacking energy: -272.476 Base-Backbone interact. energy: -1.308 local terms energy: -311.175814 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -71.443 flat angles C4'-P-C4' energy: -77.634 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -977.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.801194 (E_RNA) where: Base-Base interactions energy: -663.658 where: short stacking energy: -273.429 Base-Backbone interact. energy: 0.454 local terms energy: -317.597177 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -57.499 tors. eta vs tors. theta energy: -61.684 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -696.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.239489 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -208.372 Base-Backbone interact. energy: -2.513 local terms energy: -251.195156 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1597.888009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.447887 (E_RNA) where: Base-Base interactions energy: -1109.453 where: short stacking energy: -454.864 Base-Backbone interact. energy: -2.021 local terms energy: -493.973899 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -85.061 flat angles C4'-P-C4' energy: -103.445 flat angles P-C4'-P energy: -70.790 tors. eta vs tors. theta energy: -140.638 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1588.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.867644 (E_RNA) where: Base-Base interactions energy: -1109.293 where: short stacking energy: -458.948 Base-Backbone interact. energy: -2.075 local terms energy: -479.499178 where: bonds (distance) C4'-P energy: -102.836 bonds (distance) P-C4' energy: -81.159 flat angles C4'-P-C4' energy: -99.851 flat angles P-C4'-P energy: -65.195 tors. eta vs tors. theta energy: -130.457 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1519.326029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.326029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.776620 (E_RNA) where: Base-Base interactions energy: -1078.866 where: short stacking energy: -414.568 Base-Backbone interact. energy: -2.909 local terms energy: -441.001446 where: bonds (distance) C4'-P energy: -82.405 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -96.288 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -123.157 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1406.418768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.418768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.103182 (E_RNA) where: Base-Base interactions energy: -973.825 where: short stacking energy: -408.386 Base-Backbone interact. energy: -0.589 local terms energy: -435.689132 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -84.991 flat angles C4'-P-C4' energy: -92.564 flat angles P-C4'-P energy: -65.689 tors. eta vs tors. theta energy: -127.439 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1372.922836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.922836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.196926 (E_RNA) where: Base-Base interactions energy: -946.130 where: short stacking energy: -376.803 Base-Backbone interact. energy: -2.634 local terms energy: -426.432404 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -90.555 flat angles C4'-P-C4' energy: -91.327 flat angles P-C4'-P energy: -62.847 tors. eta vs tors. theta energy: -101.639 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1348.656184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.656184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.080138 (E_RNA) where: Base-Base interactions energy: -946.362 where: short stacking energy: -368.284 Base-Backbone interact. energy: 4.838 local terms energy: -420.555643 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -76.327 flat angles C4'-P-C4' energy: -97.022 flat angles P-C4'-P energy: -63.567 tors. eta vs tors. theta energy: -107.291 Dist. restrs. and SS energy: 13.424 (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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1080.384935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.384935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.910712 (E_RNA) where: Base-Base interactions energy: -728.843 where: short stacking energy: -305.286 Base-Backbone interact. energy: -2.744 local terms energy: -356.323837 where: bonds (distance) C4'-P energy: -79.746 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -80.177 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1061.357000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.357000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.126424 (E_RNA) where: Base-Base interactions energy: -733.463 where: short stacking energy: -297.845 Base-Backbone interact. energy: -1.127 local terms energy: -328.536150 where: bonds (distance) C4'-P energy: -77.280 bonds (distance) P-C4' energy: -75.614 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -65.495 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1027.996886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.996886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.054130 (E_RNA) where: Base-Base interactions energy: -685.384 where: short stacking energy: -275.027 Base-Backbone interact. energy: -1.697 local terms energy: -343.973574 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -79.820 flat angles C4'-P-C4' energy: -85.042 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 3.057 (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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -696.034682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.071702 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -190.803 Base-Backbone interact. energy: -3.932 local terms energy: -255.773934 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1581.490667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.490667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.951242 (E_RNA) where: Base-Base interactions energy: -1103.986 where: short stacking energy: -441.573 Base-Backbone interact. energy: -2.440 local terms energy: -484.525300 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -98.047 flat angles C4'-P-C4' energy: -94.756 flat angles P-C4'-P energy: -66.814 tors. eta vs tors. theta energy: -138.485 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1574.341353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.341353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.609513 (E_RNA) where: Base-Base interactions energy: -1093.928 where: short stacking energy: -462.288 Base-Backbone interact. energy: -2.975 local terms energy: -479.706662 where: bonds (distance) C4'-P energy: -81.766 bonds (distance) P-C4' energy: -88.323 flat angles C4'-P-C4' energy: -104.356 flat angles P-C4'-P energy: -70.264 tors. eta vs tors. theta energy: -134.998 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1513.686608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.686608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.992967 (E_RNA) where: Base-Base interactions energy: -1064.009 where: short stacking energy: -446.633 Base-Backbone interact. energy: -2.770 local terms energy: -451.213870 where: bonds (distance) C4'-P energy: -80.080 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -94.714 flat angles P-C4'-P energy: -70.304 tors. eta vs tors. theta energy: -129.538 Dist. restrs. and SS energy: 4.306 (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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1428.349526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.349526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.913576 (E_RNA) where: Base-Base interactions energy: -985.719 where: short stacking energy: -417.556 Base-Backbone interact. energy: -1.189 local terms energy: -449.005746 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -82.025 flat angles C4'-P-C4' energy: -90.422 flat angles P-C4'-P energy: -66.156 tors. eta vs tors. theta energy: -127.769 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1367.408544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.408544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.081691 (E_RNA) where: Base-Base interactions energy: -951.824 where: short stacking energy: -372.869 Base-Backbone interact. energy: 1.604 local terms energy: -428.861658 where: bonds (distance) C4'-P energy: -84.791 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -96.466 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -107.476 Dist. restrs. and SS energy: 11.673 (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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1352.667091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.667091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.311513 (E_RNA) where: Base-Base interactions energy: -963.980 where: short stacking energy: -369.015 Base-Backbone interact. energy: -1.398 local terms energy: -389.934068 where: bonds (distance) C4'-P energy: -71.029 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -96.726 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -90.674 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1104.940680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.940680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.890174 (E_RNA) where: Base-Base interactions energy: -734.762 where: short stacking energy: -289.836 Base-Backbone interact. energy: -2.443 local terms energy: -370.685091 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -93.489 flat angles C4'-P-C4' energy: -81.707 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -67.288 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1047.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.491616 (E_RNA) where: Base-Base interactions energy: -702.249 where: short stacking energy: -286.415 Base-Backbone interact. energy: -0.825 local terms energy: -355.416922 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -991.033598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.033598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.729252 (E_RNA) where: Base-Base interactions energy: -658.447 where: short stacking energy: -270.686 Base-Backbone interact. energy: -2.011 local terms energy: -335.271295 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -78.656 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -714.323267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.323267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.445425 (E_RNA) where: Base-Base interactions energy: -462.859 where: short stacking energy: -171.165 Base-Backbone interact. energy: -1.754 local terms energy: -253.832652 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -20.945 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1571.444927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.444927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.961837 (E_RNA) where: Base-Base interactions energy: -1079.714 where: short stacking energy: -438.795 Base-Backbone interact. energy: 0.186 local terms energy: -497.434198 where: bonds (distance) C4'-P energy: -95.298 bonds (distance) P-C4' energy: -98.711 flat angles C4'-P-C4' energy: -105.205 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -133.618 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1566.325538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.654067 (E_RNA) where: Base-Base interactions energy: -1082.272 where: short stacking energy: -467.680 Base-Backbone interact. energy: -0.733 local terms energy: -486.649510 where: bonds (distance) C4'-P energy: -83.779 bonds (distance) P-C4' energy: -86.372 flat angles C4'-P-C4' energy: -109.314 flat angles P-C4'-P energy: -68.728 tors. eta vs tors. theta energy: -138.457 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1507.326117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.326117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.607653 (E_RNA) where: Base-Base interactions energy: -1049.859 where: short stacking energy: -427.289 Base-Backbone interact. energy: -2.606 local terms energy: -459.143143 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -89.474 flat angles C4'-P-C4' energy: -94.897 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -132.930 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1446.675159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.675159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.821618 (E_RNA) where: Base-Base interactions energy: -992.840 where: short stacking energy: -419.601 Base-Backbone interact. energy: -0.269 local terms energy: -459.712407 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -87.682 flat angles C4'-P-C4' energy: -101.532 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -132.224 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1378.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.937145 (E_RNA) where: Base-Base interactions energy: -974.306 where: short stacking energy: -379.437 Base-Backbone interact. energy: -1.723 local terms energy: -412.907623 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -76.066 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -103.876 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1372.175756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.175756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.399847 (E_RNA) where: Base-Base interactions energy: -928.314 where: short stacking energy: -357.040 Base-Backbone interact. energy: -3.927 local terms energy: -441.158514 where: bonds (distance) C4'-P energy: -92.351 bonds (distance) P-C4' energy: -81.275 flat angles C4'-P-C4' energy: -100.076 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1050.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.947418 (E_RNA) where: Base-Base interactions energy: -698.032 where: short stacking energy: -272.056 Base-Backbone interact. energy: -2.532 local terms energy: -351.384200 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -78.029 flat angles C4'-P-C4' energy: -89.449 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -922.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.662025 (E_RNA) where: Base-Base interactions energy: -597.050 where: short stacking energy: -250.091 Base-Backbone interact. energy: -0.825 local terms energy: -329.787282 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -72.888 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1045.132192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.132192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.594691 (E_RNA) where: Base-Base interactions energy: -703.116 where: short stacking energy: -270.261 Base-Backbone interact. energy: -1.553 local terms energy: -347.925673 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -740.923673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.967838 (E_RNA) where: Base-Base interactions energy: -497.097 where: short stacking energy: -200.022 Base-Backbone interact. energy: -1.679 local terms energy: -246.191370 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1588.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.439810 (E_RNA) where: Base-Base interactions energy: -1089.442 where: short stacking energy: -459.251 Base-Backbone interact. energy: -2.782 local terms energy: -505.215361 where: bonds (distance) C4'-P energy: -97.191 bonds (distance) P-C4' energy: -86.304 flat angles C4'-P-C4' energy: -107.983 flat angles P-C4'-P energy: -71.287 tors. eta vs tors. theta energy: -142.450 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1561.229388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.229388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.660972 (E_RNA) where: Base-Base interactions energy: -1084.869 where: short stacking energy: -436.451 Base-Backbone interact. energy: -3.186 local terms energy: -475.605811 where: bonds (distance) C4'-P energy: -87.027 bonds (distance) P-C4' energy: -83.316 flat angles C4'-P-C4' energy: -100.614 flat angles P-C4'-P energy: -77.702 tors. eta vs tors. theta energy: -126.947 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1477.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.760198 (E_RNA) where: Base-Base interactions energy: -1000.096 where: short stacking energy: -413.467 Base-Backbone interact. energy: -2.610 local terms energy: -479.053609 where: bonds (distance) C4'-P energy: -100.968 bonds (distance) P-C4' energy: -98.341 flat angles C4'-P-C4' energy: -92.536 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -123.019 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1501.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.184701 (E_RNA) where: Base-Base interactions energy: -1032.699 where: short stacking energy: -437.366 Base-Backbone interact. energy: -1.445 local terms energy: -475.040726 where: bonds (distance) C4'-P energy: -87.554 bonds (distance) P-C4' energy: -89.303 flat angles C4'-P-C4' energy: -99.769 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -138.074 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1404.904649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.904649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.913943 (E_RNA) where: Base-Base interactions energy: -974.016 where: short stacking energy: -384.049 Base-Backbone interact. energy: 0.513 local terms energy: -434.410852 where: bonds (distance) C4'-P energy: -82.112 bonds (distance) P-C4' energy: -87.599 flat angles C4'-P-C4' energy: -87.941 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -109.562 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1344.953384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.953384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.615589 (E_RNA) where: Base-Base interactions energy: -930.351 where: short stacking energy: -373.242 Base-Backbone interact. energy: -1.030 local terms energy: -424.234478 where: bonds (distance) C4'-P energy: -63.237 bonds (distance) P-C4' energy: -86.072 flat angles C4'-P-C4' energy: -93.240 flat angles P-C4'-P energy: -65.850 tors. eta vs tors. theta energy: -115.835 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1083.681450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.974916 (E_RNA) where: Base-Base interactions energy: -726.438 where: short stacking energy: -309.605 Base-Backbone interact. energy: -2.724 local terms energy: -360.813045 where: bonds (distance) C4'-P energy: -76.858 bonds (distance) P-C4' energy: -83.669 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -45.812 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 6.293 (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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -938.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.186420 (E_RNA) where: Base-Base interactions energy: -614.609 where: short stacking energy: -264.043 Base-Backbone interact. energy: 0.930 local terms energy: -327.508352 where: bonds (distance) C4'-P energy: -80.413 bonds (distance) P-C4' energy: -67.565 flat angles C4'-P-C4' energy: -83.491 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1020.329374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.329374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.004622 (E_RNA) where: Base-Base interactions energy: -699.474 where: short stacking energy: -299.935 Base-Backbone interact. energy: 6.615 local terms energy: -333.145139 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -83.332 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 5.675 (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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -768.963002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.963002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.945792 (E_RNA) where: Base-Base interactions energy: -489.809 where: short stacking energy: -212.265 Base-Backbone interact. energy: 1.516 local terms energy: -286.652638 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -75.184 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1597.803010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.803010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.758203 (E_RNA) where: Base-Base interactions energy: -1109.237 where: short stacking energy: -446.123 Base-Backbone interact. energy: -1.971 local terms energy: -497.549837 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -94.142 flat angles C4'-P-C4' energy: -104.336 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -140.516 Dist. restrs. and SS energy: 10.955 (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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1552.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.879624 (E_RNA) where: Base-Base interactions energy: -1077.884 where: short stacking energy: -433.093 Base-Backbone interact. energy: -2.788 local terms energy: -473.207972 where: bonds (distance) C4'-P energy: -88.342 bonds (distance) P-C4' energy: -86.790 flat angles C4'-P-C4' energy: -101.889 flat angles P-C4'-P energy: -60.676 tors. eta vs tors. theta energy: -135.510 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1464.674342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.546421 (E_RNA) where: Base-Base interactions energy: -1024.351 where: short stacking energy: -426.734 Base-Backbone interact. energy: 2.201 local terms energy: -448.396783 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -76.203 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -130.027 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1489.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.340820 (E_RNA) where: Base-Base interactions energy: -1030.021 where: short stacking energy: -435.470 Base-Backbone interact. energy: -0.330 local terms energy: -466.989734 where: bonds (distance) C4'-P energy: -86.461 bonds (distance) P-C4' energy: -76.909 flat angles C4'-P-C4' energy: -102.298 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -135.544 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1404.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.125256 (E_RNA) where: Base-Base interactions energy: -996.127 where: short stacking energy: -396.797 Base-Backbone interact. energy: -0.065 local terms energy: -409.932689 where: bonds (distance) C4'-P energy: -74.562 bonds (distance) P-C4' energy: -87.364 flat angles C4'-P-C4' energy: -92.189 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -104.609 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1396.020704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.020704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.319177 (E_RNA) where: Base-Base interactions energy: -984.021 where: short stacking energy: -402.866 Base-Backbone interact. energy: -1.902 local terms energy: -423.396815 where: bonds (distance) C4'-P energy: -78.254 bonds (distance) P-C4' energy: -77.155 flat angles C4'-P-C4' energy: -87.263 flat angles P-C4'-P energy: -64.408 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: 13.298 (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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1124.384320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.384320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.964165 (E_RNA) where: Base-Base interactions energy: -760.704 where: short stacking energy: -313.331 Base-Backbone interact. energy: 1.068 local terms energy: -366.328800 where: bonds (distance) C4'-P energy: -74.832 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -93.577 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -78.617 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1057.504834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.504834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.932343 (E_RNA) where: Base-Base interactions energy: -677.686 where: short stacking energy: -295.982 Base-Backbone interact. energy: -3.601 local terms energy: -382.645611 where: bonds (distance) C4'-P energy: -82.565 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -81.849 Dist. restrs. and SS energy: 6.428 (S_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: 319 Temperature: 1.300000 Total energy: -936.644486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.644486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.957806 (E_RNA) where: Base-Base interactions energy: -616.668 where: short stacking energy: -257.091 Base-Backbone interact. energy: 2.021 local terms energy: -326.311170 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -81.514 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -694.512123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.512123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.014684 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -194.239 Base-Backbone interact. energy: -2.728 local terms energy: -270.368856 where: bonds (distance) C4'-P energy: -75.592 bonds (distance) P-C4' energy: -76.926 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1606.278620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.278620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.589840 (E_RNA) where: Base-Base interactions energy: -1122.121 where: short stacking energy: -449.091 Base-Backbone interact. energy: 2.378 local terms energy: -495.847117 where: bonds (distance) C4'-P energy: -97.768 bonds (distance) P-C4' energy: -97.629 flat angles C4'-P-C4' energy: -99.162 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -134.298 Dist. restrs. and SS energy: 9.311 (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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1565.402934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.402934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.009489 (E_RNA) where: Base-Base interactions energy: -1092.048 where: short stacking energy: -461.012 Base-Backbone interact. energy: -2.068 local terms energy: -474.893901 where: bonds (distance) C4'-P energy: -89.422 bonds (distance) P-C4' energy: -87.698 flat angles C4'-P-C4' energy: -101.505 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -133.938 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1480.457261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.457261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.362982 (E_RNA) where: Base-Base interactions energy: -1035.890 where: short stacking energy: -431.731 Base-Backbone interact. energy: -0.381 local terms energy: -451.092057 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -90.801 flat angles C4'-P-C4' energy: -97.680 flat angles P-C4'-P energy: -55.684 tors. eta vs tors. theta energy: -128.165 Dist. restrs. and SS energy: 6.906 (S_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: 320 Temperature: 1.050000 Total energy: -1475.444990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.444990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.164648 (E_RNA) where: Base-Base interactions energy: -1013.248 where: short stacking energy: -429.086 Base-Backbone interact. energy: -1.718 local terms energy: -469.198928 where: bonds (distance) C4'-P energy: -68.051 bonds (distance) P-C4' energy: -81.316 flat angles C4'-P-C4' energy: -100.418 flat angles P-C4'-P energy: -75.372 tors. eta vs tors. theta energy: -144.042 Dist. restrs. and SS energy: 8.720 (S_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: 320 Temperature: 1.100000 Total energy: -1395.993730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.993730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.599373 (E_RNA) where: Base-Base interactions energy: -973.600 where: short stacking energy: -385.922 Base-Backbone interact. energy: 0.065 local terms energy: -434.064642 where: bonds (distance) C4'-P energy: -76.765 bonds (distance) P-C4' energy: -80.998 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -70.308 tors. eta vs tors. theta energy: -110.462 Dist. restrs. and SS energy: 11.606 (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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1357.873267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.873267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.303110 (E_RNA) where: Base-Base interactions energy: -977.861 where: short stacking energy: -393.811 Base-Backbone interact. energy: 1.485 local terms energy: -383.927014 where: bonds (distance) C4'-P energy: -84.427 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -109.197 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1102.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.672223 (E_RNA) where: Base-Base interactions energy: -742.648 where: short stacking energy: -315.408 Base-Backbone interact. energy: -0.853 local terms energy: -360.170898 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -83.979 flat angles C4'-P-C4' energy: -80.586 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -87.982 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1033.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.987977 (E_RNA) where: Base-Base interactions energy: -663.736 where: short stacking energy: -266.299 Base-Backbone interact. energy: -1.528 local terms energy: -374.724341 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -85.430 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -871.304046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.304046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.788171 (E_RNA) where: Base-Base interactions energy: -571.065 where: short stacking energy: -253.445 Base-Backbone interact. energy: 0.931 local terms energy: -307.654009 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -58.347 tors. eta vs tors. theta energy: -48.910 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -760.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.493075 (E_RNA) where: Base-Base interactions energy: -478.288 where: short stacking energy: -200.781 Base-Backbone interact. energy: 3.288 local terms energy: -299.492705 where: bonds (distance) C4'-P energy: -72.850 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 14.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1613.437858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.437858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.916138 (E_RNA) where: Base-Base interactions energy: -1105.532 where: short stacking energy: -458.287 Base-Backbone interact. energy: -2.866 local terms energy: -513.517976 where: bonds (distance) C4'-P energy: -93.858 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -107.027 flat angles P-C4'-P energy: -70.516 tors. eta vs tors. theta energy: -139.891 Dist. restrs. and SS energy: 8.478 (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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1549.244948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.244948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.661192 (E_RNA) where: Base-Base interactions energy: -1057.834 where: short stacking energy: -454.815 Base-Backbone interact. energy: -0.928 local terms energy: -493.898833 where: bonds (distance) C4'-P energy: -81.852 bonds (distance) P-C4' energy: -85.679 flat angles C4'-P-C4' energy: -108.017 flat angles P-C4'-P energy: -70.739 tors. eta vs tors. theta energy: -147.611 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1464.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.848249 (E_RNA) where: Base-Base interactions energy: -1028.942 where: short stacking energy: -435.844 Base-Backbone interact. energy: -2.393 local terms energy: -438.513726 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -95.047 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -126.669 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1467.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.735867 (E_RNA) where: Base-Base interactions energy: -1018.772 where: short stacking energy: -420.418 Base-Backbone interact. energy: -2.842 local terms energy: -458.121888 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -80.947 flat angles C4'-P-C4' energy: -96.743 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -135.334 Dist. restrs. and SS energy: 11.964 (S_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: 321 Temperature: 1.100000 Total energy: -1415.017228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.017228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.140974 (E_RNA) where: Base-Base interactions energy: -998.800 where: short stacking energy: -395.048 Base-Backbone interact. energy: 1.328 local terms energy: -425.668531 where: bonds (distance) C4'-P energy: -78.974 bonds (distance) P-C4' energy: -86.842 flat angles C4'-P-C4' energy: -89.092 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -111.105 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1361.653348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.653348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.805702 (E_RNA) where: Base-Base interactions energy: -927.183 where: short stacking energy: -375.026 Base-Backbone interact. energy: -4.045 local terms energy: -433.577378 where: bonds (distance) C4'-P energy: -76.337 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -104.979 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1132.745675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.745675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.510635 (E_RNA) where: Base-Base interactions energy: -750.803 where: short stacking energy: -330.427 Base-Backbone interact. energy: -2.952 local terms energy: -381.755796 where: bonds (distance) C4'-P energy: -75.022 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -87.300 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1014.931138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.751123 (E_RNA) where: Base-Base interactions energy: -674.743 where: short stacking energy: -275.768 Base-Backbone interact. energy: -1.650 local terms energy: -348.358455 where: bonds (distance) C4'-P energy: -78.581 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -74.474 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -869.932096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.932096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.614933 (E_RNA) where: Base-Base interactions energy: -557.987 where: short stacking energy: -238.948 Base-Backbone interact. energy: -1.187 local terms energy: -314.440844 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -58.550 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -734.971052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.015615 (E_RNA) where: Base-Base interactions energy: -463.567 where: short stacking energy: -213.124 Base-Backbone interact. energy: 2.141 local terms energy: -281.589590 where: bonds (distance) C4'-P energy: -80.918 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1596.670702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.670702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.963852 (E_RNA) where: Base-Base interactions energy: -1120.755 where: short stacking energy: -454.532 Base-Backbone interact. energy: -1.285 local terms energy: -482.923707 where: bonds (distance) C4'-P energy: -100.491 bonds (distance) P-C4' energy: -86.968 flat angles C4'-P-C4' energy: -94.526 flat angles P-C4'-P energy: -63.661 tors. eta vs tors. theta energy: -137.277 Dist. restrs. and SS energy: 8.293 (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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1541.841522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.841522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.725382 (E_RNA) where: Base-Base interactions energy: -1065.541 where: short stacking energy: -445.914 Base-Backbone interact. energy: -2.553 local terms energy: -477.631426 where: bonds (distance) C4'-P energy: -92.572 bonds (distance) P-C4' energy: -94.183 flat angles C4'-P-C4' energy: -101.687 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -137.187 Dist. restrs. and SS energy: 3.884 (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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1506.289855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.289855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.612844 (E_RNA) where: Base-Base interactions energy: -1041.634 where: short stacking energy: -433.048 Base-Backbone interact. energy: -2.335 local terms energy: -470.643399 where: bonds (distance) C4'-P energy: -87.946 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -89.807 flat angles P-C4'-P energy: -71.416 tors. eta vs tors. theta energy: -130.951 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1480.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.381760 (E_RNA) where: Base-Base interactions energy: -1029.772 where: short stacking energy: -430.602 Base-Backbone interact. energy: -1.174 local terms energy: -454.434888 where: bonds (distance) C4'-P energy: -85.180 bonds (distance) P-C4' energy: -91.838 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -132.787 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1408.834586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.834586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.438784 (E_RNA) where: Base-Base interactions energy: -1002.285 where: short stacking energy: -402.986 Base-Backbone interact. energy: 7.627 local terms energy: -424.781403 where: bonds (distance) C4'-P energy: -76.029 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -94.379 flat angles P-C4'-P energy: -61.682 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1331.607936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.607936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.048804 (E_RNA) where: Base-Base interactions energy: -919.375 where: short stacking energy: -376.880 Base-Backbone interact. energy: 2.108 local terms energy: -416.781271 where: bonds (distance) C4'-P energy: -78.632 bonds (distance) P-C4' energy: -78.375 flat angles C4'-P-C4' energy: -99.546 flat angles P-C4'-P energy: -63.074 tors. eta vs tors. theta energy: -97.154 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1163.027005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.027005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.041740 (E_RNA) where: Base-Base interactions energy: -778.356 where: short stacking energy: -338.918 Base-Backbone interact. energy: -1.514 local terms energy: -386.171410 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -77.109 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -93.497 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -969.205722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.205722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.641460 (E_RNA) where: Base-Base interactions energy: -640.742 where: short stacking energy: -269.296 Base-Backbone interact. energy: 0.260 local terms energy: -332.159572 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -52.525 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -837.642937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.642937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.467655 (E_RNA) where: Base-Base interactions energy: -543.933 where: short stacking energy: -230.609 Base-Backbone interact. energy: -2.653 local terms energy: -293.881864 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -785.186138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.186138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.932094 (E_RNA) where: Base-Base interactions energy: -501.792 where: short stacking energy: -218.242 Base-Backbone interact. energy: -2.719 local terms energy: -290.420594 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -76.984 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1598.295848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.295848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.257301 (E_RNA) where: Base-Base interactions energy: -1102.668 where: short stacking energy: -447.912 Base-Backbone interact. energy: -1.885 local terms energy: -500.703362 where: bonds (distance) C4'-P energy: -92.892 bonds (distance) P-C4' energy: -92.576 flat angles C4'-P-C4' energy: -100.202 flat angles P-C4'-P energy: -75.472 tors. eta vs tors. theta energy: -139.561 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1562.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.601791 (E_RNA) where: Base-Base interactions energy: -1080.569 where: short stacking energy: -442.841 Base-Backbone interact. energy: -2.026 local terms energy: -486.006585 where: bonds (distance) C4'-P energy: -88.377 bonds (distance) P-C4' energy: -90.936 flat angles C4'-P-C4' energy: -99.183 flat angles P-C4'-P energy: -69.172 tors. eta vs tors. theta energy: -138.338 Dist. restrs. and SS energy: 6.017 (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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1501.909292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.909292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.934337 (E_RNA) where: Base-Base interactions energy: -1030.523 where: short stacking energy: -431.229 Base-Backbone interact. energy: -1.570 local terms energy: -477.841715 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -88.242 flat angles C4'-P-C4' energy: -97.275 flat angles P-C4'-P energy: -77.706 tors. eta vs tors. theta energy: -136.992 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1438.229881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.229881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.923614 (E_RNA) where: Base-Base interactions energy: -1006.882 where: short stacking energy: -411.831 Base-Backbone interact. energy: -2.382 local terms energy: -434.659446 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -82.502 flat angles C4'-P-C4' energy: -99.095 flat angles P-C4'-P energy: -61.863 tors. eta vs tors. theta energy: -123.372 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1430.970014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.970014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.251834 (E_RNA) where: Base-Base interactions energy: -1017.815 where: short stacking energy: -402.424 Base-Backbone interact. energy: -2.386 local terms energy: -424.051310 where: bonds (distance) C4'-P energy: -84.194 bonds (distance) P-C4' energy: -75.607 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -111.472 Dist. restrs. and SS energy: 13.282 (S_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: 323 Temperature: 1.150000 Total energy: -1350.324208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.324208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.328147 (E_RNA) where: Base-Base interactions energy: -960.134 where: short stacking energy: -374.042 Base-Backbone interact. energy: -1.115 local terms energy: -390.078974 where: bonds (distance) C4'-P energy: -75.988 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -84.090 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -106.839 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1168.028255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.028255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.373117 (E_RNA) where: Base-Base interactions energy: -783.890 where: short stacking energy: -340.466 Base-Backbone interact. energy: -2.721 local terms energy: -384.762638 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -974.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.323057 (E_RNA) where: Base-Base interactions energy: -628.574 where: short stacking energy: -264.712 Base-Backbone interact. energy: 0.615 local terms energy: -349.364213 where: bonds (distance) C4'-P energy: -81.589 bonds (distance) P-C4' energy: -83.181 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -48.349 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -857.751735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.751735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.055927 (E_RNA) where: Base-Base interactions energy: -540.500 where: short stacking energy: -253.570 Base-Backbone interact. energy: -1.608 local terms energy: -318.947709 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -79.977 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -775.580387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.580387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623519 (E_RNA) where: Base-Base interactions energy: -482.350 where: short stacking energy: -211.645 Base-Backbone interact. energy: -2.448 local terms energy: -299.825453 where: bonds (distance) C4'-P energy: -69.077 bonds (distance) P-C4' energy: -67.599 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1600.453030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.453030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.088955 (E_RNA) where: Base-Base interactions energy: -1114.479 where: short stacking energy: -445.135 Base-Backbone interact. energy: -1.488 local terms energy: -493.122764 where: bonds (distance) C4'-P energy: -92.883 bonds (distance) P-C4' energy: -96.715 flat angles C4'-P-C4' energy: -105.489 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -132.614 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1552.978405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.978405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.079160 (E_RNA) where: Base-Base interactions energy: -1055.428 where: short stacking energy: -449.154 Base-Backbone interact. energy: -1.626 local terms energy: -499.025968 where: bonds (distance) C4'-P energy: -90.883 bonds (distance) P-C4' energy: -83.799 flat angles C4'-P-C4' energy: -102.259 flat angles P-C4'-P energy: -83.110 tors. eta vs tors. theta energy: -138.976 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1511.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.701877 (E_RNA) where: Base-Base interactions energy: -1034.687 where: short stacking energy: -441.942 Base-Backbone interact. energy: -4.178 local terms energy: -479.836829 where: bonds (distance) C4'-P energy: -76.658 bonds (distance) P-C4' energy: -91.001 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -68.895 tors. eta vs tors. theta energy: -139.319 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1418.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.662966 (E_RNA) where: Base-Base interactions energy: -979.229 where: short stacking energy: -395.275 Base-Backbone interact. energy: -2.835 local terms energy: -442.599174 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -85.852 flat angles C4'-P-C4' energy: -87.069 flat angles P-C4'-P energy: -72.572 tors. eta vs tors. theta energy: -121.490 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1411.311027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.311027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.303349 (E_RNA) where: Base-Base interactions energy: -994.162 where: short stacking energy: -389.638 Base-Backbone interact. energy: -1.376 local terms energy: -417.764867 where: bonds (distance) C4'-P energy: -75.598 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -109.680 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1356.112230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.112230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.597297 (E_RNA) where: Base-Base interactions energy: -949.039 where: short stacking energy: -371.444 Base-Backbone interact. energy: 1.173 local terms energy: -419.730717 where: bonds (distance) C4'-P energy: -81.984 bonds (distance) P-C4' energy: -82.019 flat angles C4'-P-C4' energy: -86.878 flat angles P-C4'-P energy: -57.831 tors. eta vs tors. theta energy: -111.019 Dist. restrs. and SS energy: 11.485 (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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1171.821226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.821226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.029257 (E_RNA) where: Base-Base interactions energy: -803.459 where: short stacking energy: -339.455 Base-Backbone interact. energy: -0.424 local terms energy: -369.145602 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -90.653 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -81.259 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1006.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.961841 (E_RNA) where: Base-Base interactions energy: -682.104 where: short stacking energy: -282.396 Base-Backbone interact. energy: -1.416 local terms energy: -329.442061 where: bonds (distance) C4'-P energy: -78.082 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -81.986 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -72.428 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -797.096041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.096041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.889036 (E_RNA) where: Base-Base interactions energy: -511.644 where: short stacking energy: -217.742 Base-Backbone interact. energy: -1.154 local terms energy: -289.091332 where: bonds (distance) C4'-P energy: -63.257 bonds (distance) P-C4' energy: -83.968 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -756.403355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.403355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.243117 (E_RNA) where: Base-Base interactions energy: -487.487 where: short stacking energy: -223.508 Base-Backbone interact. energy: -1.276 local terms energy: -279.479185 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 11.840 (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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1614.143793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.143793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.436795 (E_RNA) where: Base-Base interactions energy: -1108.005 where: short stacking energy: -462.445 Base-Backbone interact. energy: -5.026 local terms energy: -508.406232 where: bonds (distance) C4'-P energy: -97.964 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -102.778 flat angles P-C4'-P energy: -73.680 tors. eta vs tors. theta energy: -145.044 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1565.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.531335 (E_RNA) where: Base-Base interactions energy: -1077.150 where: short stacking energy: -445.512 Base-Backbone interact. energy: -2.991 local terms energy: -487.390398 where: bonds (distance) C4'-P energy: -87.662 bonds (distance) P-C4' energy: -90.655 flat angles C4'-P-C4' energy: -98.716 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -136.509 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1496.112923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.112923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.288390 (E_RNA) where: Base-Base interactions energy: -1036.194 where: short stacking energy: -439.919 Base-Backbone interact. energy: 0.211 local terms energy: -467.305247 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -98.083 flat angles C4'-P-C4' energy: -108.418 flat angles P-C4'-P energy: -56.682 tors. eta vs tors. theta energy: -132.105 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1419.095303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.095303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.169096 (E_RNA) where: Base-Base interactions energy: -975.700 where: short stacking energy: -400.508 Base-Backbone interact. energy: -2.121 local terms energy: -442.348234 where: bonds (distance) C4'-P energy: -81.659 bonds (distance) P-C4' energy: -88.447 flat angles C4'-P-C4' energy: -102.494 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -110.597 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1349.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.281230 (E_RNA) where: Base-Base interactions energy: -941.138 where: short stacking energy: -383.929 Base-Backbone interact. energy: -0.344 local terms energy: -412.798923 where: bonds (distance) C4'-P energy: -67.839 bonds (distance) P-C4' energy: -82.005 flat angles C4'-P-C4' energy: -83.862 flat angles P-C4'-P energy: -65.233 tors. eta vs tors. theta energy: -113.860 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1349.526180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.526180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.782208 (E_RNA) where: Base-Base interactions energy: -960.242 where: short stacking energy: -354.111 Base-Backbone interact. energy: 4.301 local terms energy: -406.840889 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -86.139 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1151.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.141830 (E_RNA) where: Base-Base interactions energy: -777.911 where: short stacking energy: -339.840 Base-Backbone interact. energy: 0.062 local terms energy: -379.292759 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -60.394 tors. eta vs tors. theta energy: -91.715 Dist. restrs. and SS energy: 6.003 (S_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: 325 Temperature: 1.250000 Total energy: -1022.338501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.338501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.893581 (E_RNA) where: Base-Base interactions energy: -720.667 where: short stacking energy: -316.937 Base-Backbone interact. energy: -1.843 local terms energy: -309.383908 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -68.637 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -800.132322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.132322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.770410 (E_RNA) where: Base-Base interactions energy: -543.994 where: short stacking energy: -223.931 Base-Backbone interact. energy: 3.849 local terms energy: -263.625444 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -789.465287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.465287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.476086 (E_RNA) where: Base-Base interactions energy: -504.776 where: short stacking energy: -226.569 Base-Backbone interact. energy: -3.865 local terms energy: -290.834819 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -80.544 flat angles C4'-P-C4' energy: -72.667 flat angles P-C4'-P energy: -47.432 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1617.810297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.810297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.391647 (E_RNA) where: Base-Base interactions energy: -1128.951 where: short stacking energy: -447.488 Base-Backbone interact. energy: -1.540 local terms energy: -496.900605 where: bonds (distance) C4'-P energy: -83.271 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -109.740 flat angles P-C4'-P energy: -77.048 tors. eta vs tors. theta energy: -138.413 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1576.146976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.146976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.043318 (E_RNA) where: Base-Base interactions energy: -1087.823 where: short stacking energy: -475.333 Base-Backbone interact. energy: 1.245 local terms energy: -490.465380 where: bonds (distance) C4'-P energy: -93.662 bonds (distance) P-C4' energy: -85.103 flat angles C4'-P-C4' energy: -108.282 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -137.607 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1530.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.185074 (E_RNA) where: Base-Base interactions energy: -1068.251 where: short stacking energy: -454.649 Base-Backbone interact. energy: -3.162 local terms energy: -468.772086 where: bonds (distance) C4'-P energy: -79.294 bonds (distance) P-C4' energy: -90.576 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -69.875 tors. eta vs tors. theta energy: -132.236 Dist. restrs. and SS energy: 9.256 (S_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: 326 Temperature: 1.050000 Total energy: -1418.121390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.121390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.318657 (E_RNA) where: Base-Base interactions energy: -978.685 where: short stacking energy: -399.946 Base-Backbone interact. energy: -1.616 local terms energy: -441.017678 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -82.159 flat angles C4'-P-C4' energy: -92.637 flat angles P-C4'-P energy: -68.182 tors. eta vs tors. theta energy: -115.614 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1357.175517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.175517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.996100 (E_RNA) where: Base-Base interactions energy: -936.349 where: short stacking energy: -396.766 Base-Backbone interact. energy: 0.873 local terms energy: -425.519776 where: bonds (distance) C4'-P energy: -80.123 bonds (distance) P-C4' energy: -79.768 flat angles C4'-P-C4' energy: -89.450 flat angles P-C4'-P energy: -59.547 tors. eta vs tors. theta energy: -116.631 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: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1344.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.425836 (E_RNA) where: Base-Base interactions energy: -928.437 where: short stacking energy: -390.363 Base-Backbone interact. energy: -0.868 local terms energy: -430.120503 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -89.050 flat angles C4'-P-C4' energy: -92.767 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -111.062 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1128.449655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.449655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.754015 (E_RNA) where: Base-Base interactions energy: -746.385 where: short stacking energy: -309.306 Base-Backbone interact. energy: 6.518 local terms energy: -395.886702 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -83.085 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -68.667 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: 7.304 (S_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: 326 Temperature: 1.250000 Total energy: -1051.192132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.192132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.003404 (E_RNA) where: Base-Base interactions energy: -687.466 where: short stacking energy: -276.496 Base-Backbone interact. energy: -1.353 local terms energy: -375.184629 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: 12.811 (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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -817.691683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.691683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.101784 (E_RNA) where: Base-Base interactions energy: -516.146 where: short stacking energy: -206.629 Base-Backbone interact. energy: 2.018 local terms energy: -308.973121 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -86.106 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -794.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.131273 (E_RNA) where: Base-Base interactions energy: -533.032 where: short stacking energy: -206.807 Base-Backbone interact. energy: 3.174 local terms energy: -273.273578 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1608.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.105356 (E_RNA) where: Base-Base interactions energy: -1111.928 where: short stacking energy: -450.074 Base-Backbone interact. energy: -2.930 local terms energy: -501.247678 where: bonds (distance) C4'-P energy: -97.668 bonds (distance) P-C4' energy: -86.487 flat angles C4'-P-C4' energy: -100.266 flat angles P-C4'-P energy: -78.821 tors. eta vs tors. theta energy: -138.006 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1564.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.309034 (E_RNA) where: Base-Base interactions energy: -1092.118 where: short stacking energy: -453.335 Base-Backbone interact. energy: -2.847 local terms energy: -472.344081 where: bonds (distance) C4'-P energy: -93.091 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -89.186 flat angles P-C4'-P energy: -68.866 tors. eta vs tors. theta energy: -129.032 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1521.925468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.925468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.950601 (E_RNA) where: Base-Base interactions energy: -1054.633 where: short stacking energy: -471.629 Base-Backbone interact. energy: -1.903 local terms energy: -474.414256 where: bonds (distance) C4'-P energy: -87.486 bonds (distance) P-C4' energy: -74.398 flat angles C4'-P-C4' energy: -102.977 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -149.281 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1433.372652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.602118 (E_RNA) where: Base-Base interactions energy: -1008.101 where: short stacking energy: -393.383 Base-Backbone interact. energy: -0.233 local terms energy: -428.268271 where: bonds (distance) C4'-P energy: -92.382 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -111.226 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1399.229056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.229056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.305068 (E_RNA) where: Base-Base interactions energy: -972.874 where: short stacking energy: -415.312 Base-Backbone interact. energy: 1.154 local terms energy: -431.584675 where: bonds (distance) C4'-P energy: -76.081 bonds (distance) P-C4' energy: -91.521 flat angles C4'-P-C4' energy: -89.245 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -120.716 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1330.775012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.775012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.513396 (E_RNA) where: Base-Base interactions energy: -921.514 where: short stacking energy: -362.226 Base-Backbone interact. energy: -1.774 local terms energy: -427.225741 where: bonds (distance) C4'-P energy: -77.354 bonds (distance) P-C4' energy: -85.017 flat angles C4'-P-C4' energy: -94.618 flat angles P-C4'-P energy: -64.722 tors. eta vs tors. theta energy: -105.514 Dist. restrs. and SS energy: 19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1141.950412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.950412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.406439 (E_RNA) where: Base-Base interactions energy: -774.358 where: short stacking energy: -307.971 Base-Backbone interact. energy: -2.828 local terms energy: -370.220202 where: bonds (distance) C4'-P energy: -72.526 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -77.933 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1006.294292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.294292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.227188 (E_RNA) where: Base-Base interactions energy: -669.754 where: short stacking energy: -262.040 Base-Backbone interact. energy: -1.770 local terms energy: -341.703182 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -84.453 flat angles C4'-P-C4' energy: -85.303 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -790.238055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.238055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.346293 (E_RNA) where: Base-Base interactions energy: -496.015 where: short stacking energy: -232.144 Base-Backbone interact. energy: -0.031 local terms energy: -304.300060 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -79.094 flat angles C4'-P-C4' energy: -75.485 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 10.108 (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: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -719.767703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.767703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.503298 (E_RNA) where: Base-Base interactions energy: -447.305 where: short stacking energy: -186.069 Base-Backbone interact. energy: 0.698 local terms energy: -281.896199 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 8.736 (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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1613.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.355349 (E_RNA) where: Base-Base interactions energy: -1135.435 where: short stacking energy: -459.929 Base-Backbone interact. energy: 0.285 local terms energy: -487.205873 where: bonds (distance) C4'-P energy: -82.951 bonds (distance) P-C4' energy: -86.763 flat angles C4'-P-C4' energy: -103.975 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -144.861 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1565.547608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.547608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.552895 (E_RNA) where: Base-Base interactions energy: -1098.641 where: short stacking energy: -453.812 Base-Backbone interact. energy: -3.065 local terms energy: -466.846836 where: bonds (distance) C4'-P energy: -79.373 bonds (distance) P-C4' energy: -89.432 flat angles C4'-P-C4' energy: -88.028 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -137.158 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1474.921094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.921094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.713735 (E_RNA) where: Base-Base interactions energy: -1037.204 where: short stacking energy: -425.664 Base-Backbone interact. energy: -1.772 local terms energy: -437.737050 where: bonds (distance) C4'-P energy: -84.977 bonds (distance) P-C4' energy: -84.498 flat angles C4'-P-C4' energy: -99.497 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -110.945 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1459.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.049659 (E_RNA) where: Base-Base interactions energy: -1012.491 where: short stacking energy: -418.194 Base-Backbone interact. energy: -2.659 local terms energy: -451.900238 where: bonds (distance) C4'-P energy: -85.430 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -96.725 flat angles P-C4'-P energy: -63.508 tors. eta vs tors. theta energy: -122.250 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1405.469179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.469179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.618382 (E_RNA) where: Base-Base interactions energy: -964.174 where: short stacking energy: -403.016 Base-Backbone interact. energy: 0.062 local terms energy: -445.506611 where: bonds (distance) C4'-P energy: -76.437 bonds (distance) P-C4' energy: -81.849 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -72.737 tors. eta vs tors. theta energy: -123.796 Dist. restrs. and SS energy: 4.149 (S_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: 328 Temperature: 1.150000 Total energy: -1357.444793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.444793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.382760 (E_RNA) where: Base-Base interactions energy: -939.002 where: short stacking energy: -366.763 Base-Backbone interact. energy: -0.760 local terms energy: -431.620817 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -92.631 flat angles C4'-P-C4' energy: -91.323 flat angles P-C4'-P energy: -63.151 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1125.559882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.559882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.577318 (E_RNA) where: Base-Base interactions energy: -780.163 where: short stacking energy: -317.376 Base-Backbone interact. energy: -2.639 local terms energy: -351.774608 where: bonds (distance) C4'-P energy: -71.108 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -84.756 Dist. restrs. and SS energy: 9.017 (S_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: 328 Temperature: 1.250000 Total energy: -1014.791464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.791464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.817337 (E_RNA) where: Base-Base interactions energy: -673.370 where: short stacking energy: -276.025 Base-Backbone interact. energy: -1.350 local terms energy: -346.097414 where: bonds (distance) C4'-P energy: -85.498 bonds (distance) P-C4' energy: -77.585 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 6.026 (S_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: 328 Temperature: 1.300000 Total energy: -836.724847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.724847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.491737 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -216.663 Base-Backbone interact. energy: -1.417 local terms energy: -322.059558 where: bonds (distance) C4'-P energy: -78.670 bonds (distance) P-C4' energy: -80.573 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -32.669 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -662.392232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.392232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.545861 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -184.344 Base-Backbone interact. energy: 1.670 local terms energy: -269.921306 where: bonds (distance) C4'-P energy: -84.177 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 27.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1613.711458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.711458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.789967 (E_RNA) where: Base-Base interactions energy: -1119.441 where: short stacking energy: -471.201 Base-Backbone interact. energy: -4.324 local terms energy: -496.024688 where: bonds (distance) C4'-P energy: -91.131 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -98.546 flat angles P-C4'-P energy: -72.544 tors. eta vs tors. theta energy: -144.879 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1580.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.587290 (E_RNA) where: Base-Base interactions energy: -1084.025 where: short stacking energy: -457.095 Base-Backbone interact. energy: -2.847 local terms energy: -498.714957 where: bonds (distance) C4'-P energy: -82.579 bonds (distance) P-C4' energy: -91.211 flat angles C4'-P-C4' energy: -110.424 flat angles P-C4'-P energy: -68.248 tors. eta vs tors. theta energy: -146.253 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1454.476454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.476454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.396115 (E_RNA) where: Base-Base interactions energy: -1028.019 where: short stacking energy: -418.687 Base-Backbone interact. energy: -3.576 local terms energy: -425.801250 where: bonds (distance) C4'-P energy: -81.670 bonds (distance) P-C4' energy: -74.963 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -108.975 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1450.193531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.193531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.245506 (E_RNA) where: Base-Base interactions energy: -1025.113 where: short stacking energy: -438.538 Base-Backbone interact. energy: -1.683 local terms energy: -432.449142 where: bonds (distance) C4'-P energy: -78.686 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -94.751 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -131.880 Dist. restrs. and SS energy: 9.052 (S_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: 329 Temperature: 1.100000 Total energy: -1434.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.144900 (E_RNA) where: Base-Base interactions energy: -1016.819 where: short stacking energy: -421.296 Base-Backbone interact. energy: -1.925 local terms energy: -420.400467 where: bonds (distance) C4'-P energy: -80.808 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -60.288 tors. eta vs tors. theta energy: -124.439 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1340.088814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.088814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.778695 (E_RNA) where: Base-Base interactions energy: -947.204 where: short stacking energy: -369.442 Base-Backbone interact. energy: 1.163 local terms energy: -406.737523 where: bonds (distance) C4'-P energy: -76.349 bonds (distance) P-C4' energy: -83.162 flat angles C4'-P-C4' energy: -90.853 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -103.727 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1119.601857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.601857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.694803 (E_RNA) where: Base-Base interactions energy: -759.001 where: short stacking energy: -322.507 Base-Backbone interact. energy: -1.128 local terms energy: -364.565779 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -64.393 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -58.605 tors. eta vs tors. theta energy: -76.780 Dist. restrs. and SS energy: 5.093 (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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1002.312517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.312517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.262772 (E_RNA) where: Base-Base interactions energy: -675.394 where: short stacking energy: -280.405 Base-Backbone interact. energy: -1.892 local terms energy: -329.976144 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -81.981 flat angles C4'-P-C4' energy: -76.666 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -888.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.076214 (E_RNA) where: Base-Base interactions energy: -583.611 where: short stacking energy: -253.342 Base-Backbone interact. energy: 1.261 local terms energy: -308.726255 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -79.163 flat angles C4'-P-C4' energy: -83.544 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -47.951 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -657.073863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.073863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.167831 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -166.419 Base-Backbone interact. energy: 2.766 local terms energy: -283.216707 where: bonds (distance) C4'-P energy: -90.251 bonds (distance) P-C4' energy: -76.956 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 24.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1615.210801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.210801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.778070 (E_RNA) where: Base-Base interactions energy: -1123.971 where: short stacking energy: -441.907 Base-Backbone interact. energy: -1.980 local terms energy: -498.827569 where: bonds (distance) C4'-P energy: -91.585 bonds (distance) P-C4' energy: -94.871 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -69.304 tors. eta vs tors. theta energy: -144.044 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1566.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.912681 (E_RNA) where: Base-Base interactions energy: -1088.328 where: short stacking energy: -461.524 Base-Backbone interact. energy: 0.119 local terms energy: -483.703478 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -100.085 flat angles C4'-P-C4' energy: -96.632 flat angles P-C4'-P energy: -59.305 tors. eta vs tors. theta energy: -145.799 Dist. restrs. and SS energy: 5.100 (S_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: 330 Temperature: 1.000000 Total energy: -1486.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.860419 (E_RNA) where: Base-Base interactions energy: -1019.333 where: short stacking energy: -416.706 Base-Backbone interact. energy: -2.936 local terms energy: -470.591058 where: bonds (distance) C4'-P energy: -88.852 bonds (distance) P-C4' energy: -92.923 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -129.275 Dist. restrs. and SS energy: 6.712 (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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1465.706096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.706096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.608971 (E_RNA) where: Base-Base interactions energy: -1020.154 where: short stacking energy: -408.096 Base-Backbone interact. energy: 5.259 local terms energy: -455.713454 where: bonds (distance) C4'-P energy: -89.448 bonds (distance) P-C4' energy: -97.564 flat angles C4'-P-C4' energy: -94.396 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -109.585 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1424.887891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.887891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.084153 (E_RNA) where: Base-Base interactions energy: -996.270 where: short stacking energy: -416.105 Base-Backbone interact. energy: -1.996 local terms energy: -432.817508 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -92.027 flat angles C4'-P-C4' energy: -89.334 flat angles P-C4'-P energy: -54.828 tors. eta vs tors. theta energy: -131.026 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1333.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.770813 (E_RNA) where: Base-Base interactions energy: -944.803 where: short stacking energy: -378.659 Base-Backbone interact. energy: -0.849 local terms energy: -402.119266 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -92.775 flat angles P-C4'-P energy: -69.188 tors. eta vs tors. theta energy: -105.138 Dist. restrs. and SS energy: 14.324 (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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1167.696356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.696356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.269177 (E_RNA) where: Base-Base interactions energy: -774.556 where: short stacking energy: -327.646 Base-Backbone interact. energy: -1.102 local terms energy: -397.611046 where: bonds (distance) C4'-P energy: -88.864 bonds (distance) P-C4' energy: -80.058 flat angles C4'-P-C4' energy: -80.293 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1040.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.735360 (E_RNA) where: Base-Base interactions energy: -701.683 where: short stacking energy: -279.656 Base-Backbone interact. energy: -2.652 local terms energy: -342.400492 where: bonds (distance) C4'-P energy: -70.490 bonds (distance) P-C4' energy: -80.455 flat angles C4'-P-C4' energy: -84.905 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -902.989366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.989366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.973889 (E_RNA) where: Base-Base interactions energy: -598.589 where: short stacking energy: -256.012 Base-Backbone interact. energy: -0.107 local terms energy: -319.277529 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -86.221 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 14.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -727.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.847049 (E_RNA) where: Base-Base interactions energy: -462.577 where: short stacking energy: -205.070 Base-Backbone interact. energy: -1.000 local terms energy: -274.270311 where: bonds (distance) C4'-P energy: -86.501 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1603.274287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.274287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.385003 (E_RNA) where: Base-Base interactions energy: -1118.352 where: short stacking energy: -458.666 Base-Backbone interact. energy: -0.702 local terms energy: -494.331576 where: bonds (distance) C4'-P energy: -90.672 bonds (distance) P-C4' energy: -97.309 flat angles C4'-P-C4' energy: -95.232 flat angles P-C4'-P energy: -69.428 tors. eta vs tors. theta energy: -141.692 Dist. restrs. and SS energy: 10.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1557.487224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.487224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.904443 (E_RNA) where: Base-Base interactions energy: -1074.407 where: short stacking energy: -445.734 Base-Backbone interact. energy: -2.996 local terms energy: -483.501663 where: bonds (distance) C4'-P energy: -86.536 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -105.191 flat angles P-C4'-P energy: -65.090 tors. eta vs tors. theta energy: -140.918 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1520.671671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.671671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.368202 (E_RNA) where: Base-Base interactions energy: -1040.099 where: short stacking energy: -433.356 Base-Backbone interact. energy: -2.124 local terms energy: -488.145127 where: bonds (distance) C4'-P energy: -79.829 bonds (distance) P-C4' energy: -94.949 flat angles C4'-P-C4' energy: -105.175 flat angles P-C4'-P energy: -70.179 tors. eta vs tors. theta energy: -138.013 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1406.211629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.211629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.902957 (E_RNA) where: Base-Base interactions energy: -962.399 where: short stacking energy: -414.267 Base-Backbone interact. energy: -2.528 local terms energy: -444.976792 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -86.737 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -66.187 tors. eta vs tors. theta energy: -127.868 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1416.513194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.513194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.706464 (E_RNA) where: Base-Base interactions energy: -990.777 where: short stacking energy: -425.440 Base-Backbone interact. energy: -1.387 local terms energy: -426.542390 where: bonds (distance) C4'-P energy: -78.195 bonds (distance) P-C4' energy: -77.831 flat angles C4'-P-C4' energy: -89.233 flat angles P-C4'-P energy: -58.881 tors. eta vs tors. theta energy: -122.402 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1336.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.136949 (E_RNA) where: Base-Base interactions energy: -945.880 where: short stacking energy: -371.138 Base-Backbone interact. energy: 1.731 local terms energy: -407.988470 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -62.457 tors. eta vs tors. theta energy: -103.998 Dist. restrs. and SS energy: 16.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1143.804972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.804972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.395435 (E_RNA) where: Base-Base interactions energy: -769.959 where: short stacking energy: -305.187 Base-Backbone interact. energy: -1.078 local terms energy: -383.357884 where: bonds (distance) C4'-P energy: -85.697 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -88.257 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1059.665055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.665055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.839121 (E_RNA) where: Base-Base interactions energy: -694.997 where: short stacking energy: -285.177 Base-Backbone interact. energy: -1.806 local terms energy: -375.036108 where: bonds (distance) C4'-P energy: -82.825 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -80.611 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -892.965352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.503157 (E_RNA) where: Base-Base interactions energy: -579.596 where: short stacking energy: -246.100 Base-Backbone interact. energy: -2.296 local terms energy: -315.611644 where: bonds (distance) C4'-P energy: -85.895 bonds (distance) P-C4' energy: -76.830 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.969 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -784.565989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.565989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.927478 (E_RNA) where: Base-Base interactions energy: -511.036 where: short stacking energy: -219.163 Base-Backbone interact. energy: -1.267 local terms energy: -284.625033 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 12.361 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1583.213497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.213497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.219140 (E_RNA) where: Base-Base interactions energy: -1094.779 where: short stacking energy: -458.638 Base-Backbone interact. energy: 4.894 local terms energy: -495.333759 where: bonds (distance) C4'-P energy: -92.244 bonds (distance) P-C4' energy: -90.315 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -68.831 tors. eta vs tors. theta energy: -145.130 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1570.774083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.774083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.616427 (E_RNA) where: Base-Base interactions energy: -1107.269 where: short stacking energy: -462.846 Base-Backbone interact. energy: -2.193 local terms energy: -469.153692 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -94.860 flat angles P-C4'-P energy: -64.009 tors. eta vs tors. theta energy: -141.210 Dist. restrs. and SS energy: 7.842 (S_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: 332 Temperature: 1.000000 Total energy: -1522.608482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.608482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.346537 (E_RNA) where: Base-Base interactions energy: -1039.000 where: short stacking energy: -421.247 Base-Backbone interact. energy: 3.948 local terms energy: -497.294884 where: bonds (distance) C4'-P energy: -83.766 bonds (distance) P-C4' energy: -96.431 flat angles C4'-P-C4' energy: -101.601 flat angles P-C4'-P energy: -73.867 tors. eta vs tors. theta energy: -141.630 Dist. restrs. and SS energy: 9.738 (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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1411.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.895011 (E_RNA) where: Base-Base interactions energy: -986.574 where: short stacking energy: -411.668 Base-Backbone interact. energy: -2.659 local terms energy: -426.661905 where: bonds (distance) C4'-P energy: -79.335 bonds (distance) P-C4' energy: -80.845 flat angles C4'-P-C4' energy: -95.103 flat angles P-C4'-P energy: -62.505 tors. eta vs tors. theta energy: -108.873 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1383.628191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.628191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.239786 (E_RNA) where: Base-Base interactions energy: -948.587 where: short stacking energy: -385.698 Base-Backbone interact. energy: 1.761 local terms energy: -438.413231 where: bonds (distance) C4'-P energy: -84.029 bonds (distance) P-C4' energy: -80.522 flat angles C4'-P-C4' energy: -101.631 flat angles P-C4'-P energy: -67.211 tors. eta vs tors. theta energy: -105.020 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1288.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.992492 (E_RNA) where: Base-Base interactions energy: -910.586 where: short stacking energy: -343.281 Base-Backbone interact. energy: -4.509 local terms energy: -386.897557 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -90.968 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -100.143 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1185.453856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.453856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.975161 (E_RNA) where: Base-Base interactions energy: -801.590 where: short stacking energy: -342.943 Base-Backbone interact. energy: -3.800 local terms energy: -385.584472 where: bonds (distance) C4'-P energy: -74.272 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -90.502 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 5.521 (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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1091.744831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.744831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.948362 (E_RNA) where: Base-Base interactions energy: -742.421 where: short stacking energy: -300.068 Base-Backbone interact. energy: -1.239 local terms energy: -355.288864 where: bonds (distance) C4'-P energy: -78.108 bonds (distance) P-C4' energy: -84.442 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -80.068 Dist. restrs. and SS energy: 7.204 (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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -856.978458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.978458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.281515 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -221.275 Base-Backbone interact. energy: 1.455 local terms energy: -320.793064 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -82.832 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 5.303 (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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -805.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.893247 (E_RNA) where: Base-Base interactions energy: -529.396 where: short stacking energy: -234.167 Base-Backbone interact. energy: 2.501 local terms energy: -282.998773 where: bonds (distance) C4'-P energy: -73.998 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1583.492723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.627404 (E_RNA) where: Base-Base interactions energy: -1111.349 where: short stacking energy: -472.223 Base-Backbone interact. energy: -1.215 local terms energy: -472.063193 where: bonds (distance) C4'-P energy: -82.575 bonds (distance) P-C4' energy: -85.329 flat angles C4'-P-C4' energy: -97.143 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -139.963 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: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1571.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.602646 (E_RNA) where: Base-Base interactions energy: -1091.232 where: short stacking energy: -453.903 Base-Backbone interact. energy: -1.939 local terms energy: -487.431843 where: bonds (distance) C4'-P energy: -77.815 bonds (distance) P-C4' energy: -88.661 flat angles C4'-P-C4' energy: -104.181 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -145.043 Dist. restrs. and SS energy: 8.697 (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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1530.292460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.292460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.261457 (E_RNA) where: Base-Base interactions energy: -1063.089 where: short stacking energy: -429.424 Base-Backbone interact. energy: -0.904 local terms energy: -476.268097 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -85.040 flat angles C4'-P-C4' energy: -100.527 flat angles P-C4'-P energy: -70.152 tors. eta vs tors. theta energy: -137.049 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1439.577502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.577502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.350248 (E_RNA) where: Base-Base interactions energy: -992.558 where: short stacking energy: -425.732 Base-Backbone interact. energy: -1.083 local terms energy: -452.708387 where: bonds (distance) C4'-P energy: -89.700 bonds (distance) P-C4' energy: -88.284 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1371.808575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.808575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.979533 (E_RNA) where: Base-Base interactions energy: -958.231 where: short stacking energy: -366.788 Base-Backbone interact. energy: -6.231 local terms energy: -410.518134 where: bonds (distance) C4'-P energy: -78.640 bonds (distance) P-C4' energy: -85.554 flat angles C4'-P-C4' energy: -75.728 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -104.560 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1289.767484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.767484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.248137 (E_RNA) where: Base-Base interactions energy: -911.777 where: short stacking energy: -360.741 Base-Backbone interact. energy: 5.508 local terms energy: -396.978528 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -78.657 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1158.361036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.361036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.892550 (E_RNA) where: Base-Base interactions energy: -782.963 where: short stacking energy: -321.677 Base-Backbone interact. energy: 0.939 local terms energy: -380.868647 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -76.442 flat angles C4'-P-C4' energy: -82.444 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -92.794 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1066.900799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.900799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.120371 (E_RNA) where: Base-Base interactions energy: -699.648 where: short stacking energy: -279.989 Base-Backbone interact. energy: -2.716 local terms energy: -373.756289 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -82.330 flat angles C4'-P-C4' energy: -87.209 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -69.969 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -821.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.883309 (E_RNA) where: Base-Base interactions energy: -523.693 where: short stacking energy: -227.025 Base-Backbone interact. energy: 0.616 local terms energy: -303.806894 where: bonds (distance) C4'-P energy: -84.562 bonds (distance) P-C4' energy: -79.930 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -797.784746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.784746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.240050 (E_RNA) where: Base-Base interactions energy: -507.169 where: short stacking energy: -214.359 Base-Backbone interact. energy: -3.195 local terms energy: -294.875512 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -85.664 flat angles C4'-P-C4' energy: -79.371 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1608.904594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.904594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.243415 (E_RNA) where: Base-Base interactions energy: -1100.877 where: short stacking energy: -451.403 Base-Backbone interact. energy: -5.202 local terms energy: -509.163490 where: bonds (distance) C4'-P energy: -90.390 bonds (distance) P-C4' energy: -92.745 flat angles C4'-P-C4' energy: -109.478 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -134.768 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1551.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.323076 (E_RNA) where: Base-Base interactions energy: -1074.981 where: short stacking energy: -437.925 Base-Backbone interact. energy: 2.846 local terms energy: -481.188829 where: bonds (distance) C4'-P energy: -87.174 bonds (distance) P-C4' energy: -91.329 flat angles C4'-P-C4' energy: -102.334 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -133.389 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1517.048923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.048923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.483436 (E_RNA) where: Base-Base interactions energy: -1033.229 where: short stacking energy: -438.397 Base-Backbone interact. energy: 0.342 local terms energy: -493.597040 where: bonds (distance) C4'-P energy: -94.601 bonds (distance) P-C4' energy: -92.240 flat angles C4'-P-C4' energy: -104.288 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -136.898 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1495.912267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.912267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.566693 (E_RNA) where: Base-Base interactions energy: -1029.281 where: short stacking energy: -416.393 Base-Backbone interact. energy: -3.847 local terms energy: -467.439233 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -97.474 flat angles C4'-P-C4' energy: -95.625 flat angles P-C4'-P energy: -64.721 tors. eta vs tors. theta energy: -121.611 Dist. restrs. and SS energy: 4.654 (S_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: 334 Temperature: 1.100000 Total energy: -1364.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.097110 (E_RNA) where: Base-Base interactions energy: -930.830 where: short stacking energy: -375.608 Base-Backbone interact. energy: -3.142 local terms energy: -435.124832 where: bonds (distance) C4'-P energy: -85.318 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -94.858 flat angles P-C4'-P energy: -61.128 tors. eta vs tors. theta energy: -107.131 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1332.746237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.746237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.949753 (E_RNA) where: Base-Base interactions energy: -915.066 where: short stacking energy: -359.644 Base-Backbone interact. energy: 1.613 local terms energy: -434.496296 where: bonds (distance) C4'-P energy: -85.816 bonds (distance) P-C4' energy: -89.117 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -68.568 tors. eta vs tors. theta energy: -102.154 Dist. restrs. and SS energy: 15.204 (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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1135.298632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.298632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.115399 (E_RNA) where: Base-Base interactions energy: -796.599 where: short stacking energy: -333.388 Base-Backbone interact. energy: 0.435 local terms energy: -341.950820 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -87.532 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -78.307 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -985.244745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.244745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.435540 (E_RNA) where: Base-Base interactions energy: -687.409 where: short stacking energy: -286.367 Base-Backbone interact. energy: 0.660 local terms energy: -315.686611 where: bonds (distance) C4'-P energy: -72.921 bonds (distance) P-C4' energy: -82.114 flat angles C4'-P-C4' energy: -79.366 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 17.191 (S_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: 334 Temperature: 1.300000 Total energy: -835.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.066383 (E_RNA) where: Base-Base interactions energy: -543.750 where: short stacking energy: -226.573 Base-Backbone interact. energy: -0.027 local terms energy: -297.289023 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -846.830316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.830316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.576185 (E_RNA) where: Base-Base interactions energy: -557.067 where: short stacking energy: -228.011 Base-Backbone interact. energy: 3.205 local terms energy: -301.713462 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -80.921 flat angles C4'-P-C4' energy: -83.765 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1616.376076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.376076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.100425 (E_RNA) where: Base-Base interactions energy: -1147.452 where: short stacking energy: -468.888 Base-Backbone interact. energy: -2.446 local terms energy: -473.202168 where: bonds (distance) C4'-P energy: -89.070 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -98.974 flat angles P-C4'-P energy: -69.758 tors. eta vs tors. theta energy: -137.374 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1567.713689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.713689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.928758 (E_RNA) where: Base-Base interactions energy: -1077.765 where: short stacking energy: -448.190 Base-Backbone interact. energy: -3.194 local terms energy: -487.969237 where: bonds (distance) C4'-P energy: -88.013 bonds (distance) P-C4' energy: -83.744 flat angles C4'-P-C4' energy: -103.463 flat angles P-C4'-P energy: -72.199 tors. eta vs tors. theta energy: -140.551 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1531.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.705157 (E_RNA) where: Base-Base interactions energy: -1052.570 where: short stacking energy: -436.004 Base-Backbone interact. energy: -2.621 local terms energy: -484.514221 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -79.925 flat angles C4'-P-C4' energy: -103.425 flat angles P-C4'-P energy: -67.085 tors. eta vs tors. theta energy: -141.766 Dist. restrs. and SS energy: 8.692 (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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1474.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.534376 (E_RNA) where: Base-Base interactions energy: -1026.382 where: short stacking energy: -407.724 Base-Backbone interact. energy: 1.391 local terms energy: -455.543269 where: bonds (distance) C4'-P energy: -83.204 bonds (distance) P-C4' energy: -92.885 flat angles C4'-P-C4' energy: -95.644 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -121.586 Dist. restrs. and SS energy: 6.409 (S_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: 335 Temperature: 1.100000 Total energy: -1336.989556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.989556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.399753 (E_RNA) where: Base-Base interactions energy: -931.742 where: short stacking energy: -358.235 Base-Backbone interact. energy: -0.746 local terms energy: -407.911255 where: bonds (distance) C4'-P energy: -93.122 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -97.697 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1337.336195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.336195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.384506 (E_RNA) where: Base-Base interactions energy: -933.290 where: short stacking energy: -371.199 Base-Backbone interact. energy: -0.564 local terms energy: -412.530340 where: bonds (distance) C4'-P energy: -89.560 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -94.040 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -102.611 Dist. restrs. and SS energy: 9.048 (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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1146.872023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.872023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.274444 (E_RNA) where: Base-Base interactions energy: -769.022 where: short stacking energy: -304.057 Base-Backbone interact. energy: 4.022 local terms energy: -389.274636 where: bonds (distance) C4'-P energy: -80.733 bonds (distance) P-C4' energy: -91.209 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: 7.402 (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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -985.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.915775 (E_RNA) where: Base-Base interactions energy: -666.875 where: short stacking energy: -269.496 Base-Backbone interact. energy: 1.014 local terms energy: -335.055172 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 15.348 (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: 335 Temperature: 1.300000 Total energy: -818.748524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.748524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.403340 (E_RNA) where: Base-Base interactions energy: -495.900 where: short stacking energy: -219.767 Base-Backbone interact. energy: -4.559 local terms energy: -321.944967 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -77.877 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -831.801858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.801858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827872 (E_RNA) where: Base-Base interactions energy: -543.973 where: short stacking energy: -225.064 Base-Backbone interact. energy: -2.333 local terms energy: -291.521727 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -48.672 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1581.968296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.968296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.910958 (E_RNA) where: Base-Base interactions energy: -1078.367 where: short stacking energy: -446.897 Base-Backbone interact. energy: -3.399 local terms energy: -506.144746 where: bonds (distance) C4'-P energy: -87.406 bonds (distance) P-C4' energy: -92.620 flat angles C4'-P-C4' energy: -102.765 flat angles P-C4'-P energy: -80.598 tors. eta vs tors. theta energy: -142.756 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1573.266921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.266921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.241517 (E_RNA) where: Base-Base interactions energy: -1071.765 where: short stacking energy: -456.485 Base-Backbone interact. energy: -0.115 local terms energy: -503.361725 where: bonds (distance) C4'-P energy: -86.995 bonds (distance) P-C4' energy: -96.592 flat angles C4'-P-C4' energy: -107.066 flat angles P-C4'-P energy: -68.118 tors. eta vs tors. theta energy: -144.591 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1537.439878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.439878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.953228 (E_RNA) where: Base-Base interactions energy: -1078.932 where: short stacking energy: -450.891 Base-Backbone interact. energy: 0.314 local terms energy: -467.335649 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -78.242 flat angles C4'-P-C4' energy: -99.051 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -144.608 Dist. restrs. and SS energy: 8.513 (S_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: 336 Temperature: 1.050000 Total energy: -1448.640893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.640893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.380856 (E_RNA) where: Base-Base interactions energy: -1006.521 where: short stacking energy: -412.533 Base-Backbone interact. energy: -0.124 local terms energy: -445.735767 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -81.333 flat angles C4'-P-C4' energy: -101.817 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: -132.233 Dist. restrs. and SS energy: 3.740 (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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1309.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.594455 (E_RNA) where: Base-Base interactions energy: -902.274 where: short stacking energy: -375.623 Base-Backbone interact. energy: 0.066 local terms energy: -409.386764 where: bonds (distance) C4'-P energy: -86.704 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -85.958 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -104.414 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1275.352401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.352401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.708958 (E_RNA) where: Base-Base interactions energy: -913.352 where: short stacking energy: -343.116 Base-Backbone interact. energy: 0.712 local terms energy: -372.069163 where: bonds (distance) C4'-P energy: -70.376 bonds (distance) P-C4' energy: -83.012 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -100.573 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1127.230218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.230218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.447279 (E_RNA) where: Base-Base interactions energy: -763.146 where: short stacking energy: -300.660 Base-Backbone interact. energy: -3.667 local terms energy: -364.634607 where: bonds (distance) C4'-P energy: -70.065 bonds (distance) P-C4' energy: -93.499 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 4.217 (S_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: 336 Temperature: 1.250000 Total energy: -1069.106914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.106914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.518586 (E_RNA) where: Base-Base interactions energy: -742.228 where: short stacking energy: -297.925 Base-Backbone interact. energy: -2.002 local terms energy: -346.288868 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -79.854 flat angles C4'-P-C4' energy: -66.913 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: 21.412 (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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -855.253820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.253820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.527355 (E_RNA) where: Base-Base interactions energy: -536.490 where: short stacking energy: -257.579 Base-Backbone interact. energy: 0.056 local terms energy: -323.092903 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -58.111 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -792.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.839631 (E_RNA) where: Base-Base interactions energy: -521.551 where: short stacking energy: -209.744 Base-Backbone interact. energy: 0.635 local terms energy: -285.923926 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -51.030 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 14.120 (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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1578.406212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.406212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.610771 (E_RNA) where: Base-Base interactions energy: -1088.741 where: short stacking energy: -450.801 Base-Backbone interact. energy: -3.056 local terms energy: -494.813968 where: bonds (distance) C4'-P energy: -101.272 bonds (distance) P-C4' energy: -90.908 flat angles C4'-P-C4' energy: -100.138 flat angles P-C4'-P energy: -70.177 tors. eta vs tors. theta energy: -132.319 Dist. restrs. and SS energy: 8.205 (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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1554.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.380571 (E_RNA) where: Base-Base interactions energy: -1059.306 where: short stacking energy: -452.018 Base-Backbone interact. energy: -2.379 local terms energy: -493.695017 where: bonds (distance) C4'-P energy: -94.351 bonds (distance) P-C4' energy: -78.808 flat angles C4'-P-C4' energy: -110.560 flat angles P-C4'-P energy: -64.678 tors. eta vs tors. theta energy: -145.298 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1528.809127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.809127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.948329 (E_RNA) where: Base-Base interactions energy: -1046.616 where: short stacking energy: -452.033 Base-Backbone interact. energy: -2.242 local terms energy: -489.089791 where: bonds (distance) C4'-P energy: -84.649 bonds (distance) P-C4' energy: -93.665 flat angles C4'-P-C4' energy: -108.708 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -134.949 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1463.847571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.847571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.221639 (E_RNA) where: Base-Base interactions energy: -1020.075 where: short stacking energy: -419.844 Base-Backbone interact. energy: 0.227 local terms energy: -448.374328 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -90.589 flat angles C4'-P-C4' energy: -94.392 flat angles P-C4'-P energy: -60.937 tors. eta vs tors. theta energy: -127.906 Dist. restrs. and SS energy: 4.374 (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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1341.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.560437 (E_RNA) where: Base-Base interactions energy: -973.437 where: short stacking energy: -357.255 Base-Backbone interact. energy: -3.767 local terms energy: -365.356627 where: bonds (distance) C4'-P energy: -64.814 bonds (distance) P-C4' energy: -74.693 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -97.014 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1301.137536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.137536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.111774 (E_RNA) where: Base-Base interactions energy: -890.159 where: short stacking energy: -347.845 Base-Backbone interact. energy: -1.484 local terms energy: -419.468213 where: bonds (distance) C4'-P energy: -76.512 bonds (distance) P-C4' energy: -91.824 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -100.489 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1143.637248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.637248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.374383 (E_RNA) where: Base-Base interactions energy: -788.307 where: short stacking energy: -326.807 Base-Backbone interact. energy: -3.502 local terms energy: -355.565233 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -92.728 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1018.034644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.034644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.108888 (E_RNA) where: Base-Base interactions energy: -721.664 where: short stacking energy: -289.533 Base-Backbone interact. energy: -1.838 local terms energy: -310.607249 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -77.830 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 16.074 (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: 337 Temperature: 1.300000 Total energy: -828.139360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.139360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.666656 (E_RNA) where: Base-Base interactions energy: -519.592 where: short stacking energy: -224.496 Base-Backbone interact. energy: 0.809 local terms energy: -315.883579 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -73.810 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -800.050815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.050815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.441812 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -212.783 Base-Backbone interact. energy: -2.345 local terms energy: -276.317566 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -61.400 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1623.661452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.661452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.296753 (E_RNA) where: Base-Base interactions energy: -1111.460 where: short stacking energy: -470.637 Base-Backbone interact. energy: -4.430 local terms energy: -510.406573 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -93.841 flat angles C4'-P-C4' energy: -110.534 flat angles P-C4'-P energy: -65.985 tors. eta vs tors. theta energy: -153.025 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1534.289329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.521975 (E_RNA) where: Base-Base interactions energy: -1057.255 where: short stacking energy: -431.767 Base-Backbone interact. energy: -3.376 local terms energy: -480.891856 where: bonds (distance) C4'-P energy: -90.963 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -99.742 flat angles P-C4'-P energy: -66.937 tors. eta vs tors. theta energy: -131.949 Dist. restrs. and SS energy: 7.233 (S_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: 338 Temperature: 1.000000 Total energy: -1530.606031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.606031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.013327 (E_RNA) where: Base-Base interactions energy: -1071.557 where: short stacking energy: -430.081 Base-Backbone interact. energy: 7.083 local terms energy: -473.539849 where: bonds (distance) C4'-P energy: -95.454 bonds (distance) P-C4' energy: -94.201 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -125.283 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1471.011974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.011974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.085799 (E_RNA) where: Base-Base interactions energy: -1037.609 where: short stacking energy: -441.270 Base-Backbone interact. energy: 1.707 local terms energy: -437.184199 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -95.169 flat angles C4'-P-C4' energy: -87.801 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -124.244 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1374.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.852053 (E_RNA) where: Base-Base interactions energy: -949.709 where: short stacking energy: -374.180 Base-Backbone interact. energy: -2.299 local terms energy: -424.843916 where: bonds (distance) C4'-P energy: -85.605 bonds (distance) P-C4' energy: -87.901 flat angles C4'-P-C4' energy: -95.014 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -99.336 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1283.968026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.968026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.607859 (E_RNA) where: Base-Base interactions energy: -893.294 where: short stacking energy: -365.782 Base-Backbone interact. energy: -4.002 local terms energy: -396.311540 where: bonds (distance) C4'-P energy: -67.397 bonds (distance) P-C4' energy: -81.650 flat angles C4'-P-C4' energy: -86.446 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -101.364 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1177.173954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.173954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.167505 (E_RNA) where: Base-Base interactions energy: -804.691 where: short stacking energy: -353.020 Base-Backbone interact. energy: -3.785 local terms energy: -370.691297 where: bonds (distance) C4'-P energy: -75.210 bonds (distance) P-C4' energy: -83.728 flat angles C4'-P-C4' energy: -73.893 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -91.454 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1000.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.322150 (E_RNA) where: Base-Base interactions energy: -681.348 where: short stacking energy: -274.666 Base-Backbone interact. energy: -0.836 local terms energy: -324.138779 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -49.655 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 5.781 (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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -865.210297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.210297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.537123 (E_RNA) where: Base-Base interactions energy: -556.760 where: short stacking energy: -228.255 Base-Backbone interact. energy: -2.733 local terms energy: -308.044946 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -79.119 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -44.844 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -741.902932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.902932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482921 (E_RNA) where: Base-Base interactions energy: -456.257 where: short stacking energy: -187.207 Base-Backbone interact. energy: 1.239 local terms energy: -290.464626 where: bonds (distance) C4'-P energy: -66.053 bonds (distance) P-C4' energy: -85.613 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 3.580 (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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1612.941097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.941097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.269612 (E_RNA) where: Base-Base interactions energy: -1096.059 where: short stacking energy: -457.715 Base-Backbone interact. energy: -2.403 local terms energy: -516.807865 where: bonds (distance) C4'-P energy: -89.021 bonds (distance) P-C4' energy: -91.378 flat angles C4'-P-C4' energy: -106.157 flat angles P-C4'-P energy: -79.998 tors. eta vs tors. theta energy: -150.255 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1556.894757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.894757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.538592 (E_RNA) where: Base-Base interactions energy: -1052.519 where: short stacking energy: -439.633 Base-Backbone interact. energy: -3.666 local terms energy: -506.353282 where: bonds (distance) C4'-P energy: -94.381 bonds (distance) P-C4' energy: -96.906 flat angles C4'-P-C4' energy: -99.262 flat angles P-C4'-P energy: -72.922 tors. eta vs tors. theta energy: -142.882 Dist. restrs. and SS energy: 5.644 (S_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: 339 Temperature: 1.000000 Total energy: -1534.217558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.217558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.116393 (E_RNA) where: Base-Base interactions energy: -1063.227 where: short stacking energy: -448.257 Base-Backbone interact. energy: -5.329 local terms energy: -476.559975 where: bonds (distance) C4'-P energy: -88.483 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -65.877 tors. eta vs tors. theta energy: -139.619 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1486.817994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.817994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.448590 (E_RNA) where: Base-Base interactions energy: -1025.811 where: short stacking energy: -418.955 Base-Backbone interact. energy: -3.035 local terms energy: -462.602894 where: bonds (distance) C4'-P energy: -87.965 bonds (distance) P-C4' energy: -85.012 flat angles C4'-P-C4' energy: -98.592 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -121.836 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1330.143803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.143803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.598695 (E_RNA) where: Base-Base interactions energy: -905.791 where: short stacking energy: -377.307 Base-Backbone interact. energy: -2.551 local terms energy: -423.256627 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -97.895 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -97.507 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1228.040765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.040765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.883474 (E_RNA) where: Base-Base interactions energy: -832.483 where: short stacking energy: -338.868 Base-Backbone interact. energy: -2.047 local terms energy: -398.353240 where: bonds (distance) C4'-P energy: -80.440 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -63.165 tors. eta vs tors. theta energy: -88.919 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1214.451602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.451602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.645335 (E_RNA) where: Base-Base interactions energy: -843.415 where: short stacking energy: -355.538 Base-Backbone interact. energy: -3.746 local terms energy: -384.483620 where: bonds (distance) C4'-P energy: -69.681 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -97.576 Dist. restrs. and SS energy: 17.194 (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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1004.435460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.435460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.398586 (E_RNA) where: Base-Base interactions energy: -682.232 where: short stacking energy: -274.814 Base-Backbone interact. energy: -0.197 local terms energy: -332.969657 where: bonds (distance) C4'-P energy: -65.529 bonds (distance) P-C4' energy: -71.908 flat angles C4'-P-C4' energy: -73.779 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -58.715 Dist. restrs. and SS energy: 10.963 (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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -866.637565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.637565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.638367 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -226.820 Base-Backbone interact. energy: 2.482 local terms energy: -324.021651 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -87.358 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 4.001 (S_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: 339 Temperature: 1.350000 Total energy: -752.590208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.590208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.423730 (E_RNA) where: Base-Base interactions energy: -484.092 where: short stacking energy: -203.874 Base-Backbone interact. energy: -0.649 local terms energy: -273.682433 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 5.834 (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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1619.624165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.624165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.998163 (E_RNA) where: Base-Base interactions energy: -1116.447 where: short stacking energy: -475.596 Base-Backbone interact. energy: 0.369 local terms energy: -505.920400 where: bonds (distance) C4'-P energy: -91.895 bonds (distance) P-C4' energy: -90.377 flat angles C4'-P-C4' energy: -114.778 flat angles P-C4'-P energy: -63.710 tors. eta vs tors. theta energy: -145.161 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1525.380213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.380213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.065110 (E_RNA) where: Base-Base interactions energy: -1052.453 where: short stacking energy: -426.947 Base-Backbone interact. energy: -0.192 local terms energy: -477.419764 where: bonds (distance) C4'-P energy: -86.987 bonds (distance) P-C4' energy: -88.865 flat angles C4'-P-C4' energy: -101.544 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -133.259 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1512.669117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.669117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.926300 (E_RNA) where: Base-Base interactions energy: -1030.247 where: short stacking energy: -415.188 Base-Backbone interact. energy: -2.611 local terms energy: -484.068681 where: bonds (distance) C4'-P energy: -87.015 bonds (distance) P-C4' energy: -95.063 flat angles C4'-P-C4' energy: -102.716 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -134.933 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1485.259480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.259480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.051789 (E_RNA) where: Base-Base interactions energy: -1042.857 where: short stacking energy: -436.037 Base-Backbone interact. energy: -1.822 local terms energy: -450.373672 where: bonds (distance) C4'-P energy: -77.466 bonds (distance) P-C4' energy: -78.065 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -133.575 Dist. restrs. and SS energy: 9.792 (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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1357.595014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.595014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.478847 (E_RNA) where: Base-Base interactions energy: -944.957 where: short stacking energy: -382.735 Base-Backbone interact. energy: -2.116 local terms energy: -415.406501 where: bonds (distance) C4'-P energy: -89.305 bonds (distance) P-C4' energy: -71.670 flat angles C4'-P-C4' energy: -95.134 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -98.786 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1214.821739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.821739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.817813 (E_RNA) where: Base-Base interactions energy: -820.848 where: short stacking energy: -362.873 Base-Backbone interact. energy: -3.630 local terms energy: -395.339609 where: bonds (distance) C4'-P energy: -89.988 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -45.471 tors. eta vs tors. theta energy: -97.542 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1252.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.278198 (E_RNA) where: Base-Base interactions energy: -886.066 where: short stacking energy: -344.141 Base-Backbone interact. energy: 1.049 local terms energy: -382.261880 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -84.094 flat angles C4'-P-C4' energy: -79.082 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -101.171 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1046.022077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.022077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.594900 (E_RNA) where: Base-Base interactions energy: -699.616 where: short stacking energy: -274.199 Base-Backbone interact. energy: -2.286 local terms energy: -356.693304 where: bonds (distance) C4'-P energy: -81.433 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -85.500 flat angles P-C4'-P energy: -53.344 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 12.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -866.699724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.699724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.257489 (E_RNA) where: Base-Base interactions energy: -564.314 where: short stacking energy: -235.709 Base-Backbone interact. energy: -3.197 local terms energy: -305.746769 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 6.558 (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: 340 Temperature: 1.350000 Total energy: -798.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.689421 (E_RNA) where: Base-Base interactions energy: -501.563 where: short stacking energy: -229.443 Base-Backbone interact. energy: -0.096 local terms energy: -301.030811 where: bonds (distance) C4'-P energy: -80.700 bonds (distance) P-C4' energy: -79.895 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -41.639 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1609.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.573367 (E_RNA) where: Base-Base interactions energy: -1107.153 where: short stacking energy: -480.803 Base-Backbone interact. energy: 1.463 local terms energy: -504.883390 where: bonds (distance) C4'-P energy: -94.964 bonds (distance) P-C4' energy: -92.655 flat angles C4'-P-C4' energy: -104.314 flat angles P-C4'-P energy: -64.514 tors. eta vs tors. theta energy: -148.436 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1560.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.276969 (E_RNA) where: Base-Base interactions energy: -1083.120 where: short stacking energy: -444.667 Base-Backbone interact. energy: -2.165 local terms energy: -481.992277 where: bonds (distance) C4'-P energy: -89.012 bonds (distance) P-C4' energy: -90.624 flat angles C4'-P-C4' energy: -105.559 flat angles P-C4'-P energy: -64.940 tors. eta vs tors. theta energy: -131.856 Dist. restrs. and SS energy: 7.026 (S_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: 341 Temperature: 1.000000 Total energy: -1487.420874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.420874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.654451 (E_RNA) where: Base-Base interactions energy: -1040.823 where: short stacking energy: -417.203 Base-Backbone interact. energy: -2.056 local terms energy: -447.775900 where: bonds (distance) C4'-P energy: -94.264 bonds (distance) P-C4' energy: -86.379 flat angles C4'-P-C4' energy: -87.757 flat angles P-C4'-P energy: -53.345 tors. eta vs tors. theta energy: -126.030 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1491.257288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.257288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.952779 (E_RNA) where: Base-Base interactions energy: -1038.680 where: short stacking energy: -448.760 Base-Backbone interact. energy: -1.152 local terms energy: -460.120650 where: bonds (distance) C4'-P energy: -70.741 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -97.943 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -146.964 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1328.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.759413 (E_RNA) where: Base-Base interactions energy: -939.032 where: short stacking energy: -383.949 Base-Backbone interact. energy: 2.809 local terms energy: -395.536384 where: bonds (distance) C4'-P energy: -71.137 bonds (distance) P-C4' energy: -78.208 flat angles C4'-P-C4' energy: -84.344 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -96.353 Dist. restrs. and SS energy: 3.479 (S_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: 341 Temperature: 1.150000 Total energy: -1248.928389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.928389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.301741 (E_RNA) where: Base-Base interactions energy: -884.981 where: short stacking energy: -352.461 Base-Backbone interact. energy: -2.999 local terms energy: -374.321512 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -66.724 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -99.850 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1117.058711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.058711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.242867 (E_RNA) where: Base-Base interactions energy: -759.100 where: short stacking energy: -323.279 Base-Backbone interact. energy: -1.768 local terms energy: -358.374393 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -76.657 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1059.310039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.358675 (E_RNA) where: Base-Base interactions energy: -721.568 where: short stacking energy: -270.936 Base-Backbone interact. energy: -1.409 local terms energy: -350.382094 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -93.070 flat angles C4'-P-C4' energy: -75.962 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -836.982707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.920028 (E_RNA) where: Base-Base interactions energy: -553.429 where: short stacking energy: -237.499 Base-Backbone interact. energy: 3.367 local terms energy: -293.858191 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -69.344 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -778.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.613097 (E_RNA) where: Base-Base interactions energy: -473.746 where: short stacking energy: -201.721 Base-Backbone interact. energy: -4.363 local terms energy: -307.503906 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -73.809 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1606.521801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.521801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.985009 (E_RNA) where: Base-Base interactions energy: -1102.063 where: short stacking energy: -455.579 Base-Backbone interact. energy: 0.722 local terms energy: -507.644540 where: bonds (distance) C4'-P energy: -98.646 bonds (distance) P-C4' energy: -88.901 flat angles C4'-P-C4' energy: -107.757 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -139.484 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1531.232126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.232126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.057304 (E_RNA) where: Base-Base interactions energy: -1057.355 where: short stacking energy: -433.029 Base-Backbone interact. energy: -0.968 local terms energy: -481.734613 where: bonds (distance) C4'-P energy: -91.353 bonds (distance) P-C4' energy: -89.197 flat angles C4'-P-C4' energy: -101.173 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -135.595 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1512.944628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.446011 (E_RNA) where: Base-Base interactions energy: -1042.943 where: short stacking energy: -447.686 Base-Backbone interact. energy: -0.963 local terms energy: -477.539929 where: bonds (distance) C4'-P energy: -77.689 bonds (distance) P-C4' energy: -91.917 flat angles C4'-P-C4' energy: -103.062 flat angles P-C4'-P energy: -64.342 tors. eta vs tors. theta energy: -140.529 Dist. restrs. and SS energy: 8.501 (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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1461.072622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.072622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.733668 (E_RNA) where: Base-Base interactions energy: -1013.264 where: short stacking energy: -418.617 Base-Backbone interact. energy: -0.522 local terms energy: -451.947784 where: bonds (distance) C4'-P energy: -78.182 bonds (distance) P-C4' energy: -93.437 flat angles C4'-P-C4' energy: -99.459 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -120.054 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1337.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.997239 (E_RNA) where: Base-Base interactions energy: -944.238 where: short stacking energy: -354.139 Base-Backbone interact. energy: -0.023 local terms energy: -394.735564 where: bonds (distance) C4'-P energy: -83.031 bonds (distance) P-C4' energy: -76.335 flat angles C4'-P-C4' energy: -88.594 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -87.908 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1251.355333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.944273 (E_RNA) where: Base-Base interactions energy: -868.364 where: short stacking energy: -354.634 Base-Backbone interact. energy: -1.397 local terms energy: -395.182535 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -77.882 flat angles C4'-P-C4' energy: -95.176 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -102.624 Dist. restrs. and SS energy: 13.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1115.099183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.099183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.911444 (E_RNA) where: Base-Base interactions energy: -760.788 where: short stacking energy: -320.174 Base-Backbone interact. energy: -2.191 local terms energy: -353.932915 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -80.574 flat angles P-C4'-P energy: -64.641 tors. eta vs tors. theta energy: -66.658 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1023.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.525709 (E_RNA) where: Base-Base interactions energy: -710.215 where: short stacking energy: -273.821 Base-Backbone interact. energy: 2.534 local terms energy: -328.844354 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -77.707 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 13.027 (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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -891.270505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.270505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.433022 (E_RNA) where: Base-Base interactions energy: -578.592 where: short stacking energy: -244.667 Base-Backbone interact. energy: 0.199 local terms energy: -320.040135 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -86.434 flat angles C4'-P-C4' energy: -79.284 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -843.714572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.714572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.147044 (E_RNA) where: Base-Base interactions energy: -540.329 where: short stacking energy: -227.397 Base-Backbone interact. energy: -2.650 local terms energy: -305.168240 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -79.446 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1615.870358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.870358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.367683 (E_RNA) where: Base-Base interactions energy: -1103.240 where: short stacking energy: -459.029 Base-Backbone interact. energy: -0.664 local terms energy: -514.464657 where: bonds (distance) C4'-P energy: -90.903 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -113.245 flat angles P-C4'-P energy: -76.607 tors. eta vs tors. theta energy: -139.538 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1540.998467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.998467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.481815 (E_RNA) where: Base-Base interactions energy: -1084.604 where: short stacking energy: -444.952 Base-Backbone interact. energy: -2.395 local terms energy: -466.483042 where: bonds (distance) C4'-P energy: -85.760 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -106.992 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -134.785 Dist. restrs. and SS energy: 12.483 (S_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: -1496.349799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.349799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.789323 (E_RNA) where: Base-Base interactions energy: -1022.164 where: short stacking energy: -437.885 Base-Backbone interact. energy: -2.360 local terms energy: -482.265993 where: bonds (distance) C4'-P energy: -84.410 bonds (distance) P-C4' energy: -92.287 flat angles C4'-P-C4' energy: -100.966 flat angles P-C4'-P energy: -68.023 tors. eta vs tors. theta energy: -136.581 Dist. restrs. and SS energy: 10.440 (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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1483.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.227470 (E_RNA) where: Base-Base interactions energy: -1024.403 where: short stacking energy: -420.187 Base-Backbone interact. energy: 0.800 local terms energy: -463.624825 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -82.810 flat angles C4'-P-C4' energy: -97.564 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -133.092 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1356.254285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.254285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.062833 (E_RNA) where: Base-Base interactions energy: -938.699 where: short stacking energy: -382.662 Base-Backbone interact. energy: -1.324 local terms energy: -427.040525 where: bonds (distance) C4'-P energy: -86.445 bonds (distance) P-C4' energy: -88.401 flat angles C4'-P-C4' energy: -92.417 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1262.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.107511 (E_RNA) where: Base-Base interactions energy: -894.626 where: short stacking energy: -361.828 Base-Backbone interact. energy: 3.015 local terms energy: -385.496421 where: bonds (distance) C4'-P energy: -85.060 bonds (distance) P-C4' energy: -72.445 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -93.565 Dist. restrs. and SS energy: 14.684 (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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1133.461872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.461872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.678278 (E_RNA) where: Base-Base interactions energy: -754.148 where: short stacking energy: -311.852 Base-Backbone interact. energy: 1.257 local terms energy: -384.787089 where: bonds (distance) C4'-P energy: -74.245 bonds (distance) P-C4' energy: -81.537 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -63.166 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -974.029006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.029006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.048745 (E_RNA) where: Base-Base interactions energy: -634.678 where: short stacking energy: -271.259 Base-Backbone interact. energy: 0.224 local terms energy: -351.594811 where: bonds (distance) C4'-P energy: -76.279 bonds (distance) P-C4' energy: -87.795 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -61.297 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 12.020 (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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -862.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.655145 (E_RNA) where: Base-Base interactions energy: -551.865 where: short stacking energy: -250.959 Base-Backbone interact. energy: 5.987 local terms energy: -321.777265 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -73.946 flat angles C4'-P-C4' energy: -87.185 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 4.887 (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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -819.645679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.645679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.924630 (E_RNA) where: Base-Base interactions energy: -503.468 where: short stacking energy: -202.394 Base-Backbone interact. energy: 0.008 local terms energy: -322.464980 where: bonds (distance) C4'-P energy: -80.299 bonds (distance) P-C4' energy: -81.206 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1619.124194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.124194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.791947 (E_RNA) where: Base-Base interactions energy: -1120.079 where: short stacking energy: -452.881 Base-Backbone interact. energy: -1.360 local terms energy: -500.352193 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -86.524 flat angles C4'-P-C4' energy: -111.479 flat angles P-C4'-P energy: -72.240 tors. eta vs tors. theta energy: -140.522 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1515.515321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.515321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.887149 (E_RNA) where: Base-Base interactions energy: -1050.917 where: short stacking energy: -438.945 Base-Backbone interact. energy: -2.120 local terms energy: -470.850792 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -86.832 flat angles C4'-P-C4' energy: -107.081 flat angles P-C4'-P energy: -63.215 tors. eta vs tors. theta energy: -134.020 Dist. restrs. and SS energy: 8.372 (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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1532.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.928562 (E_RNA) where: Base-Base interactions energy: -1063.152 where: short stacking energy: -455.182 Base-Backbone interact. energy: -2.102 local terms energy: -475.674989 where: bonds (distance) C4'-P energy: -84.718 bonds (distance) P-C4' energy: -94.578 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -65.780 tors. eta vs tors. theta energy: -134.099 Dist. restrs. and SS energy: 8.748 (S_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: 344 Temperature: 1.050000 Total energy: -1492.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.374840 (E_RNA) where: Base-Base interactions energy: -1026.675 where: short stacking energy: -447.383 Base-Backbone interact. energy: -2.315 local terms energy: -468.384483 where: bonds (distance) C4'-P energy: -88.949 bonds (distance) P-C4' energy: -88.680 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -66.846 tors. eta vs tors. theta energy: -133.983 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1375.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.770731 (E_RNA) where: Base-Base interactions energy: -946.911 where: short stacking energy: -383.382 Base-Backbone interact. energy: -0.195 local terms energy: -429.664847 where: bonds (distance) C4'-P energy: -84.798 bonds (distance) P-C4' energy: -80.240 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -116.556 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1269.061833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.061833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.677528 (E_RNA) where: Base-Base interactions energy: -888.582 where: short stacking energy: -376.527 Base-Backbone interact. energy: -0.912 local terms energy: -403.183859 where: bonds (distance) C4'-P energy: -70.764 bonds (distance) P-C4' energy: -71.703 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -63.125 tors. eta vs tors. theta energy: -96.242 Dist. restrs. and SS energy: 23.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1128.739778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.739778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.442028 (E_RNA) where: Base-Base interactions energy: -768.522 where: short stacking energy: -343.131 Base-Backbone interact. energy: 2.029 local terms energy: -366.948481 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -79.101 flat angles C4'-P-C4' energy: -77.922 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -81.977 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1004.835905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.835905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.437121 (E_RNA) where: Base-Base interactions energy: -662.622 where: short stacking energy: -282.645 Base-Backbone interact. energy: 1.499 local terms energy: -346.314347 where: bonds (distance) C4'-P energy: -74.469 bonds (distance) P-C4' energy: -79.589 flat angles C4'-P-C4' energy: -87.966 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -63.018 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: 344 Temperature: 1.300000 Total energy: -859.896899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.896899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.020465 (E_RNA) where: Base-Base interactions energy: -553.848 where: short stacking energy: -239.136 Base-Backbone interact. energy: -0.446 local terms energy: -313.725994 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -79.429 flat angles C4'-P-C4' energy: -72.326 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 8.124 (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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -804.564639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.980407 (E_RNA) where: Base-Base interactions energy: -527.771 where: short stacking energy: -212.965 Base-Backbone interact. energy: -2.000 local terms energy: -281.209425 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1607.743083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.743083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.916473 (E_RNA) where: Base-Base interactions energy: -1094.184 where: short stacking energy: -452.097 Base-Backbone interact. energy: -3.595 local terms energy: -513.137229 where: bonds (distance) C4'-P energy: -91.105 bonds (distance) P-C4' energy: -89.242 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -74.064 tors. eta vs tors. theta energy: -144.072 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: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1538.522469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.522469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.680374 (E_RNA) where: Base-Base interactions energy: -1057.230 where: short stacking energy: -435.773 Base-Backbone interact. energy: -0.505 local terms energy: -487.944879 where: bonds (distance) C4'-P energy: -93.681 bonds (distance) P-C4' energy: -98.151 flat angles C4'-P-C4' energy: -98.342 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -136.582 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1523.005305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.005305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.706916 (E_RNA) where: Base-Base interactions energy: -1057.810 where: short stacking energy: -458.678 Base-Backbone interact. energy: -1.399 local terms energy: -471.498194 where: bonds (distance) C4'-P energy: -77.084 bonds (distance) P-C4' energy: -87.099 flat angles C4'-P-C4' energy: -108.169 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -140.858 Dist. restrs. and SS energy: 7.702 (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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1475.483877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.483877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.278047 (E_RNA) where: Base-Base interactions energy: -1007.926 where: short stacking energy: -432.090 Base-Backbone interact. energy: -2.767 local terms energy: -471.584652 where: bonds (distance) C4'-P energy: -78.020 bonds (distance) P-C4' energy: -98.850 flat angles C4'-P-C4' energy: -90.496 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -142.763 Dist. restrs. and SS energy: 6.794 (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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1351.295364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.295364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.003113 (E_RNA) where: Base-Base interactions energy: -929.726 where: short stacking energy: -376.545 Base-Backbone interact. energy: -1.443 local terms energy: -423.834301 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -91.132 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -61.722 tors. eta vs tors. theta energy: -98.776 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1247.466810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.466810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.776131 (E_RNA) where: Base-Base interactions energy: -856.206 where: short stacking energy: -332.012 Base-Backbone interact. energy: -1.174 local terms energy: -406.396280 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -78.449 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -99.928 Dist. restrs. and SS energy: 16.309 (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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1082.883075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.883075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.495309 (E_RNA) where: Base-Base interactions energy: -721.099 where: short stacking energy: -297.025 Base-Backbone interact. energy: -4.938 local terms energy: -359.458174 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -81.917 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -971.896101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.896101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.315450 (E_RNA) where: Base-Base interactions energy: -651.015 where: short stacking energy: -261.999 Base-Backbone interact. energy: 0.242 local terms energy: -337.542885 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 16.419 (S_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: 345 Temperature: 1.300000 Total energy: -885.638384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.638384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.063399 (E_RNA) where: Base-Base interactions energy: -551.447 where: short stacking energy: -227.352 Base-Backbone interact. energy: 0.187 local terms energy: -335.804022 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -85.015 flat angles C4'-P-C4' energy: -74.779 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -43.177 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -823.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.738104 (E_RNA) where: Base-Base interactions energy: -498.076 where: short stacking energy: -215.516 Base-Backbone interact. energy: -0.980 local terms energy: -331.682076 where: bonds (distance) C4'-P energy: -85.155 bonds (distance) P-C4' energy: -80.983 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1609.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.102894 (E_RNA) where: Base-Base interactions energy: -1110.782 where: short stacking energy: -458.603 Base-Backbone interact. energy: -1.973 local terms energy: -499.347957 where: bonds (distance) C4'-P energy: -95.575 bonds (distance) P-C4' energy: -84.760 flat angles C4'-P-C4' energy: -105.057 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -141.164 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1569.976015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.976015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.553649 (E_RNA) where: Base-Base interactions energy: -1086.876 where: short stacking energy: -461.421 Base-Backbone interact. energy: -3.107 local terms energy: -485.570649 where: bonds (distance) C4'-P energy: -79.389 bonds (distance) P-C4' energy: -88.987 flat angles C4'-P-C4' energy: -107.450 flat angles P-C4'-P energy: -72.548 tors. eta vs tors. theta energy: -137.196 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1519.932760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.932760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.333591 (E_RNA) where: Base-Base interactions energy: -1063.220 where: short stacking energy: -440.597 Base-Backbone interact. energy: -3.144 local terms energy: -460.969472 where: bonds (distance) C4'-P energy: -99.986 bonds (distance) P-C4' energy: -73.893 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -131.851 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1463.061725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.266045 (E_RNA) where: Base-Base interactions energy: -1012.136 where: short stacking energy: -427.851 Base-Backbone interact. energy: -1.091 local terms energy: -453.039346 where: bonds (distance) C4'-P energy: -95.339 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -100.815 flat angles P-C4'-P energy: -56.480 tors. eta vs tors. theta energy: -135.843 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1340.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.016631 (E_RNA) where: Base-Base interactions energy: -965.449 where: short stacking energy: -386.078 Base-Backbone interact. energy: 6.992 local terms energy: -387.559709 where: bonds (distance) C4'-P energy: -64.625 bonds (distance) P-C4' energy: -80.776 flat angles C4'-P-C4' energy: -90.146 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -98.769 Dist. restrs. and SS energy: 5.885 (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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1211.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.036192 (E_RNA) where: Base-Base interactions energy: -851.335 where: short stacking energy: -335.245 Base-Backbone interact. energy: 0.133 local terms energy: -377.834448 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -90.574 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -93.891 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1001.350298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.350298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.241472 (E_RNA) where: Base-Base interactions energy: -653.185 where: short stacking energy: -268.524 Base-Backbone interact. energy: 0.103 local terms energy: -357.159980 where: bonds (distance) C4'-P energy: -81.003 bonds (distance) P-C4' energy: -84.342 flat angles C4'-P-C4' energy: -83.367 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -983.830183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.830183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.558896 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -280.089 Base-Backbone interact. energy: -4.178 local terms energy: -349.896559 where: bonds (distance) C4'-P energy: -79.243 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -73.009 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 6.729 (S_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: 346 Temperature: 1.300000 Total energy: -909.030249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.030249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.503042 (E_RNA) where: Base-Base interactions energy: -574.830 where: short stacking energy: -242.707 Base-Backbone interact. energy: 0.366 local terms energy: -337.039980 where: bonds (distance) C4'-P energy: -81.353 bonds (distance) P-C4' energy: -81.488 flat angles C4'-P-C4' energy: -74.503 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -62.916 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -784.488817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.488817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.432410 (E_RNA) where: Base-Base interactions energy: -499.869 where: short stacking energy: -215.106 Base-Backbone interact. energy: -1.659 local terms energy: -286.903848 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 3.944 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1604.353368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.353368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.957149 (E_RNA) where: Base-Base interactions energy: -1089.371 where: short stacking energy: -446.072 Base-Backbone interact. energy: -1.906 local terms energy: -514.679789 where: bonds (distance) C4'-P energy: -94.768 bonds (distance) P-C4' energy: -92.520 flat angles C4'-P-C4' energy: -105.777 flat angles P-C4'-P energy: -79.842 tors. eta vs tors. theta energy: -141.773 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1580.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.863697 (E_RNA) where: Base-Base interactions energy: -1094.592 where: short stacking energy: -453.213 Base-Backbone interact. energy: -2.798 local terms energy: -490.473043 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -79.099 flat angles C4'-P-C4' energy: -103.424 flat angles P-C4'-P energy: -69.246 tors. eta vs tors. theta energy: -145.252 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1539.113762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.936150 (E_RNA) where: Base-Base interactions energy: -1058.746 where: short stacking energy: -442.338 Base-Backbone interact. energy: 1.721 local terms energy: -491.911140 where: bonds (distance) C4'-P energy: -93.556 bonds (distance) P-C4' energy: -88.812 flat angles C4'-P-C4' energy: -96.608 flat angles P-C4'-P energy: -73.334 tors. eta vs tors. theta energy: -139.602 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1461.920856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.920856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.127071 (E_RNA) where: Base-Base interactions energy: -1001.197 where: short stacking energy: -419.321 Base-Backbone interact. energy: -2.352 local terms energy: -462.578626 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -86.134 flat angles C4'-P-C4' energy: -95.791 flat angles P-C4'-P energy: -70.464 tors. eta vs tors. theta energy: -134.742 Dist. restrs. and SS energy: 4.206 (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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1350.603609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.603609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.384518 (E_RNA) where: Base-Base interactions energy: -939.156 where: short stacking energy: -361.448 Base-Backbone interact. energy: -2.954 local terms energy: -416.274301 where: bonds (distance) C4'-P energy: -73.762 bonds (distance) P-C4' energy: -84.429 flat angles C4'-P-C4' energy: -102.652 flat angles P-C4'-P energy: -63.859 tors. eta vs tors. theta energy: -91.573 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1288.798196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.798196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.318681 (E_RNA) where: Base-Base interactions energy: -907.562 where: short stacking energy: -354.898 Base-Backbone interact. energy: 1.086 local terms energy: -398.842882 where: bonds (distance) C4'-P energy: -80.718 bonds (distance) P-C4' energy: -86.333 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -101.570 Dist. restrs. and SS energy: 16.520 (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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1033.112857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.112857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.608132 (E_RNA) where: Base-Base interactions energy: -681.349 where: short stacking energy: -272.167 Base-Backbone interact. energy: -2.461 local terms energy: -356.797855 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -79.815 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -995.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.617763 (E_RNA) where: Base-Base interactions energy: -658.605 where: short stacking energy: -265.118 Base-Backbone interact. energy: 4.478 local terms energy: -348.490461 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -81.931 flat angles C4'-P-C4' energy: -74.216 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 6.810 (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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -899.197229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.197229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.350884 (E_RNA) where: Base-Base interactions energy: -577.906 where: short stacking energy: -251.624 Base-Backbone interact. energy: -1.831 local terms energy: -320.614658 where: bonds (distance) C4'-P energy: -74.474 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -47.867 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -805.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.881035 (E_RNA) where: Base-Base interactions energy: -512.406 where: short stacking energy: -214.864 Base-Backbone interact. energy: 1.168 local terms energy: -298.643296 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -79.780 flat angles C4'-P-C4' energy: -84.114 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1621.447408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.163991 (E_RNA) where: Base-Base interactions energy: -1108.094 where: short stacking energy: -452.010 Base-Backbone interact. energy: -2.745 local terms energy: -512.324259 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -110.973 flat angles P-C4'-P energy: -67.983 tors. eta vs tors. theta energy: -144.007 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1563.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.408157 (E_RNA) where: Base-Base interactions energy: -1094.191 where: short stacking energy: -469.545 Base-Backbone interact. energy: 1.597 local terms energy: -480.814583 where: bonds (distance) C4'-P energy: -91.233 bonds (distance) P-C4' energy: -84.939 flat angles C4'-P-C4' energy: -92.736 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -145.501 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1513.818414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.818414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.483116 (E_RNA) where: Base-Base interactions energy: -1059.507 where: short stacking energy: -460.750 Base-Backbone interact. energy: -2.866 local terms energy: -462.109609 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -75.274 flat angles C4'-P-C4' energy: -90.376 flat angles P-C4'-P energy: -67.431 tors. eta vs tors. theta energy: -144.851 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1439.760957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.760957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.843517 (E_RNA) where: Base-Base interactions energy: -975.086 where: short stacking energy: -422.314 Base-Backbone interact. energy: -1.683 local terms energy: -468.074021 where: bonds (distance) C4'-P energy: -85.602 bonds (distance) P-C4' energy: -87.810 flat angles C4'-P-C4' energy: -102.550 flat angles P-C4'-P energy: -60.461 tors. eta vs tors. theta energy: -131.651 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1385.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.878964 (E_RNA) where: Base-Base interactions energy: -962.845 where: short stacking energy: -392.683 Base-Backbone interact. energy: 0.386 local terms energy: -429.419577 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -94.335 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -113.755 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1315.053689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.053689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.164940 (E_RNA) where: Base-Base interactions energy: -916.604 where: short stacking energy: -370.020 Base-Backbone interact. energy: 3.340 local terms energy: -413.901293 where: bonds (distance) C4'-P energy: -91.579 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -93.328 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -109.237 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1015.618528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.618528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.213506 (E_RNA) where: Base-Base interactions energy: -670.832 where: short stacking energy: -272.256 Base-Backbone interact. energy: -3.208 local terms energy: -352.172919 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -80.457 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -70.294 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -947.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.327736 (E_RNA) where: Base-Base interactions energy: -624.913 where: short stacking energy: -271.941 Base-Backbone interact. energy: 2.473 local terms energy: -333.887295 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -90.381 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -52.438 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 9.274 (S_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: 348 Temperature: 1.300000 Total energy: -856.656477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.656477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.095498 (E_RNA) where: Base-Base interactions energy: -557.039 where: short stacking energy: -222.418 Base-Backbone interact. energy: -0.432 local terms energy: -306.625196 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -83.754 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -834.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.572209 (E_RNA) where: Base-Base interactions energy: -549.330 where: short stacking energy: -234.862 Base-Backbone interact. energy: -4.667 local terms energy: -287.575396 where: bonds (distance) C4'-P energy: -74.774 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1620.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.658974 (E_RNA) where: Base-Base interactions energy: -1121.901 where: short stacking energy: -473.704 Base-Backbone interact. energy: -4.046 local terms energy: -495.711586 where: bonds (distance) C4'-P energy: -80.235 bonds (distance) P-C4' energy: -100.590 flat angles C4'-P-C4' energy: -101.885 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -147.945 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1576.322132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.322132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.712613 (E_RNA) where: Base-Base interactions energy: -1112.181 where: short stacking energy: -462.906 Base-Backbone interact. energy: -0.295 local terms energy: -472.236901 where: bonds (distance) C4'-P energy: -83.595 bonds (distance) P-C4' energy: -86.570 flat angles C4'-P-C4' energy: -101.070 flat angles P-C4'-P energy: -62.696 tors. eta vs tors. theta energy: -138.305 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1500.809081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.809081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.255303 (E_RNA) where: Base-Base interactions energy: -1036.685 where: short stacking energy: -441.472 Base-Backbone interact. energy: 2.424 local terms energy: -475.993900 where: bonds (distance) C4'-P energy: -89.486 bonds (distance) P-C4' energy: -88.525 flat angles C4'-P-C4' energy: -108.832 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -133.812 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1453.261862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.261862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.525575 (E_RNA) where: Base-Base interactions energy: -1014.096 where: short stacking energy: -435.561 Base-Backbone interact. energy: -3.624 local terms energy: -438.805824 where: bonds (distance) C4'-P energy: -78.464 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -94.282 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -125.558 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1349.555610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.555610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.590332 (E_RNA) where: Base-Base interactions energy: -943.944 where: short stacking energy: -389.531 Base-Backbone interact. energy: -0.081 local terms energy: -411.565314 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -85.585 flat angles C4'-P-C4' energy: -87.505 flat angles P-C4'-P energy: -53.013 tors. eta vs tors. theta energy: -101.482 Dist. restrs. and SS energy: 6.035 (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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1270.823747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.874326 (E_RNA) where: Base-Base interactions energy: -875.569 where: short stacking energy: -339.158 Base-Backbone interact. energy: -0.586 local terms energy: -403.718850 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -88.119 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -64.902 tors. eta vs tors. theta energy: -103.918 Dist. restrs. and SS energy: 9.051 (S_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: 349 Temperature: 1.200000 Total energy: -1064.485514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.485514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.863152 (E_RNA) where: Base-Base interactions energy: -736.866 where: short stacking energy: -298.976 Base-Backbone interact. energy: -1.318 local terms energy: -330.680076 where: bonds (distance) C4'-P energy: -79.730 bonds (distance) P-C4' energy: -75.090 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -999.218104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.218104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.704757 (E_RNA) where: Base-Base interactions energy: -664.684 where: short stacking energy: -263.234 Base-Backbone interact. energy: 4.470 local terms energy: -342.490450 where: bonds (distance) C4'-P energy: -81.297 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -81.519 Dist. restrs. and SS energy: 3.487 (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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -826.484608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.484608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.284346 (E_RNA) where: Base-Base interactions energy: -512.661 where: short stacking energy: -219.646 Base-Backbone interact. energy: 0.677 local terms energy: -318.300910 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -76.819 flat angles C4'-P-C4' energy: -79.339 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -40.628 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: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -766.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.572757 (E_RNA) where: Base-Base interactions energy: -469.043 where: short stacking energy: -192.447 Base-Backbone interact. energy: 2.069 local terms energy: -305.598516 where: bonds (distance) C4'-P energy: -76.137 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 5.843 (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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1610.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.031898 (E_RNA) where: Base-Base interactions energy: -1121.672 where: short stacking energy: -459.737 Base-Backbone interact. energy: 1.084 local terms energy: -491.444588 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -94.849 flat angles C4'-P-C4' energy: -105.753 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -135.727 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1574.388735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.388735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.243302 (E_RNA) where: Base-Base interactions energy: -1105.093 where: short stacking energy: -453.345 Base-Backbone interact. energy: -0.957 local terms energy: -477.193452 where: bonds (distance) C4'-P energy: -96.178 bonds (distance) P-C4' energy: -83.548 flat angles C4'-P-C4' energy: -100.467 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -136.398 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1507.221039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.221039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.754653 (E_RNA) where: Base-Base interactions energy: -1032.456 where: short stacking energy: -433.950 Base-Backbone interact. energy: 2.574 local terms energy: -484.873077 where: bonds (distance) C4'-P energy: -96.602 bonds (distance) P-C4' energy: -86.694 flat angles C4'-P-C4' energy: -100.533 flat angles P-C4'-P energy: -64.900 tors. eta vs tors. theta energy: -136.145 Dist. restrs. and SS energy: 7.534 (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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1439.846704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.846704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.534708 (E_RNA) where: Base-Base interactions energy: -994.237 where: short stacking energy: -428.548 Base-Backbone interact. energy: 1.581 local terms energy: -451.879052 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -84.380 flat angles C4'-P-C4' energy: -103.426 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -126.358 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1377.062588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.062588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.314659 (E_RNA) where: Base-Base interactions energy: -939.110 where: short stacking energy: -398.546 Base-Backbone interact. energy: -0.950 local terms energy: -442.254265 where: bonds (distance) C4'-P energy: -92.957 bonds (distance) P-C4' energy: -96.183 flat angles C4'-P-C4' energy: -86.961 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -108.220 Dist. restrs. and SS energy: 5.252 (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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1255.984596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.984596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.458741 (E_RNA) where: Base-Base interactions energy: -903.356 where: short stacking energy: -349.719 Base-Backbone interact. energy: 1.228 local terms energy: -368.330400 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -78.286 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -85.488 Dist. restrs. and SS energy: 14.474 (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: 350 Temperature: 1.200000 Total energy: -1041.117103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.117103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.504112 (E_RNA) where: Base-Base interactions energy: -697.311 where: short stacking energy: -267.572 Base-Backbone interact. energy: 7.612 local terms energy: -359.804827 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -98.411 flat angles C4'-P-C4' energy: -87.921 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 8.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -993.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.029336 (E_RNA) where: Base-Base interactions energy: -657.946 where: short stacking energy: -257.947 Base-Backbone interact. energy: 2.868 local terms energy: -346.952133 where: bonds (distance) C4'-P energy: -86.165 bonds (distance) P-C4' energy: -78.091 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -844.434914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.434914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.553105 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -251.553 Base-Backbone interact. energy: -1.173 local terms energy: -325.298539 where: bonds (distance) C4'-P energy: -74.343 bonds (distance) P-C4' energy: -75.360 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -754.677548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.677548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.808989 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -189.975 Base-Backbone interact. energy: -1.202 local terms energy: -293.711002 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -75.873 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 7.131 (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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1618.527362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.527362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.780822 (E_RNA) where: Base-Base interactions energy: -1117.063 where: short stacking energy: -463.499 Base-Backbone interact. energy: -3.214 local terms energy: -503.503845 where: bonds (distance) C4'-P energy: -94.376 bonds (distance) P-C4' energy: -94.881 flat angles C4'-P-C4' energy: -90.599 flat angles P-C4'-P energy: -75.332 tors. eta vs tors. theta energy: -148.316 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1560.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.443441 (E_RNA) where: Base-Base interactions energy: -1072.255 where: short stacking energy: -445.471 Base-Backbone interact. energy: -1.464 local terms energy: -492.724149 where: bonds (distance) C4'-P energy: -93.285 bonds (distance) P-C4' energy: -95.326 flat angles C4'-P-C4' energy: -101.694 flat angles P-C4'-P energy: -66.836 tors. eta vs tors. theta energy: -135.583 Dist. restrs. and SS energy: 6.025 (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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1534.408759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.408759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.073780 (E_RNA) where: Base-Base interactions energy: -1065.518 where: short stacking energy: -454.359 Base-Backbone interact. energy: 2.087 local terms energy: -478.641878 where: bonds (distance) C4'-P energy: -88.797 bonds (distance) P-C4' energy: -89.120 flat angles C4'-P-C4' energy: -95.144 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -139.645 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1424.230813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.230813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.561004 (E_RNA) where: Base-Base interactions energy: -977.945 where: short stacking energy: -414.171 Base-Backbone interact. energy: 0.156 local terms energy: -450.771327 where: bonds (distance) C4'-P energy: -88.213 bonds (distance) P-C4' energy: -79.452 flat angles C4'-P-C4' energy: -89.171 flat angles P-C4'-P energy: -72.042 tors. eta vs tors. theta energy: -121.893 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1354.869982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.869982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.767230 (E_RNA) where: Base-Base interactions energy: -939.252 where: short stacking energy: -372.781 Base-Backbone interact. energy: -0.792 local terms energy: -418.723375 where: bonds (distance) C4'-P energy: -81.559 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: -101.910 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1296.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.034566 (E_RNA) where: Base-Base interactions energy: -913.934 where: short stacking energy: -359.258 Base-Backbone interact. energy: -3.174 local terms energy: -400.926893 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -83.243 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -91.433 Dist. restrs. and SS energy: 21.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -985.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.766771 (E_RNA) where: Base-Base interactions energy: -644.485 where: short stacking energy: -260.282 Base-Backbone interact. energy: 0.030 local terms energy: -353.311557 where: bonds (distance) C4'-P energy: -78.852 bonds (distance) P-C4' energy: -93.910 flat angles C4'-P-C4' energy: -85.530 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -954.835479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.835479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.209458 (E_RNA) where: Base-Base interactions energy: -608.396 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.948 local terms energy: -348.865239 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -75.025 flat angles C4'-P-C4' energy: -75.943 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -56.373 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -842.903049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.903049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.083550 (E_RNA) where: Base-Base interactions energy: -552.535 where: short stacking energy: -256.670 Base-Backbone interact. energy: 1.047 local terms energy: -296.595995 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -726.876298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.876298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.369393 (E_RNA) where: Base-Base interactions energy: -465.555 where: short stacking energy: -199.416 Base-Backbone interact. energy: 1.840 local terms energy: -267.654525 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -74.566 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -22.451 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1600.950595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.950595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.304710 (E_RNA) where: Base-Base interactions energy: -1109.399 where: short stacking energy: -449.380 Base-Backbone interact. energy: 0.329 local terms energy: -499.235011 where: bonds (distance) C4'-P energy: -90.410 bonds (distance) P-C4' energy: -101.366 flat angles C4'-P-C4' energy: -100.283 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -138.533 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1561.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.612880 (E_RNA) where: Base-Base interactions energy: -1071.412 where: short stacking energy: -441.674 Base-Backbone interact. energy: 1.800 local terms energy: -495.001367 where: bonds (distance) C4'-P energy: -88.352 bonds (distance) P-C4' energy: -81.853 flat angles C4'-P-C4' energy: -113.008 flat angles P-C4'-P energy: -70.253 tors. eta vs tors. theta energy: -141.535 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1545.040385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.040385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.463392 (E_RNA) where: Base-Base interactions energy: -1073.218 where: short stacking energy: -449.834 Base-Backbone interact. energy: 0.645 local terms energy: -478.890814 where: bonds (distance) C4'-P energy: -88.167 bonds (distance) P-C4' energy: -91.623 flat angles C4'-P-C4' energy: -95.556 flat angles P-C4'-P energy: -64.219 tors. eta vs tors. theta energy: -139.325 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1455.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.350433 (E_RNA) where: Base-Base interactions energy: -1007.593 where: short stacking energy: -428.572 Base-Backbone interact. energy: -1.352 local terms energy: -451.404708 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -84.246 flat angles C4'-P-C4' energy: -93.743 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -136.088 Dist. restrs. and SS energy: 4.619 (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: 352 Temperature: 1.100000 Total energy: -1386.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.180046 (E_RNA) where: Base-Base interactions energy: -960.914 where: short stacking energy: -383.882 Base-Backbone interact. energy: -3.010 local terms energy: -426.256493 where: bonds (distance) C4'-P energy: -80.909 bonds (distance) P-C4' energy: -89.899 flat angles C4'-P-C4' energy: -93.474 flat angles P-C4'-P energy: -61.402 tors. eta vs tors. theta energy: -100.573 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1328.787662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.844427 (E_RNA) where: Base-Base interactions energy: -944.891 where: short stacking energy: -361.910 Base-Backbone interact. energy: 0.777 local terms energy: -397.730512 where: bonds (distance) C4'-P energy: -68.792 bonds (distance) P-C4' energy: -79.873 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -62.400 tors. eta vs tors. theta energy: -95.358 Dist. restrs. and SS energy: 13.057 (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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1016.483809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.483809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.484879 (E_RNA) where: Base-Base interactions energy: -674.756 where: short stacking energy: -269.554 Base-Backbone interact. energy: -2.487 local terms energy: -355.241820 where: bonds (distance) C4'-P energy: -76.291 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -941.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.308368 (E_RNA) where: Base-Base interactions energy: -641.304 where: short stacking energy: -281.228 Base-Backbone interact. energy: -1.976 local terms energy: -309.028264 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -825.562194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.562194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.335487 (E_RNA) where: Base-Base interactions energy: -516.593 where: short stacking energy: -234.106 Base-Backbone interact. energy: 0.752 local terms energy: -317.495089 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -738.527904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.527904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.918023 (E_RNA) where: Base-Base interactions energy: -448.082 where: short stacking energy: -223.470 Base-Backbone interact. energy: 1.200 local terms energy: -302.035999 where: bonds (distance) C4'-P energy: -70.468 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1607.481629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.481629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.014898 (E_RNA) where: Base-Base interactions energy: -1111.522 where: short stacking energy: -458.652 Base-Backbone interact. energy: -2.379 local terms energy: -501.113758 where: bonds (distance) C4'-P energy: -90.308 bonds (distance) P-C4' energy: -93.740 flat angles C4'-P-C4' energy: -97.525 flat angles P-C4'-P energy: -75.887 tors. eta vs tors. theta energy: -143.653 Dist. restrs. and SS energy: 7.533 (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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1540.000141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.000141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.357753 (E_RNA) where: Base-Base interactions energy: -1078.474 where: short stacking energy: -439.564 Base-Backbone interact. energy: -5.144 local terms energy: -458.740054 where: bonds (distance) C4'-P energy: -75.347 bonds (distance) P-C4' energy: -88.753 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -65.951 tors. eta vs tors. theta energy: -131.484 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1539.602108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.602108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.755462 (E_RNA) where: Base-Base interactions energy: -1058.773 where: short stacking energy: -439.568 Base-Backbone interact. energy: -3.873 local terms energy: -485.109301 where: bonds (distance) C4'-P energy: -83.301 bonds (distance) P-C4' energy: -91.468 flat angles C4'-P-C4' energy: -104.416 flat angles P-C4'-P energy: -69.653 tors. eta vs tors. theta energy: -136.271 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1445.287410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.287410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.037781 (E_RNA) where: Base-Base interactions energy: -1000.647 where: short stacking energy: -412.426 Base-Backbone interact. energy: -0.203 local terms energy: -447.188053 where: bonds (distance) C4'-P energy: -89.201 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -103.013 flat angles P-C4'-P energy: -51.673 tors. eta vs tors. theta energy: -123.567 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1369.993817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.993817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.250957 (E_RNA) where: Base-Base interactions energy: -926.336 where: short stacking energy: -375.316 Base-Backbone interact. energy: -1.434 local terms energy: -446.481315 where: bonds (distance) C4'-P energy: -86.383 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -97.600 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -118.966 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1255.541506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.541506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.000682 (E_RNA) where: Base-Base interactions energy: -876.006 where: short stacking energy: -350.251 Base-Backbone interact. energy: 0.971 local terms energy: -396.965010 where: bonds (distance) C4'-P energy: -72.447 bonds (distance) P-C4' energy: -73.861 flat angles C4'-P-C4' energy: -94.226 flat angles P-C4'-P energy: -60.753 tors. eta vs tors. theta energy: -95.679 Dist. restrs. and SS energy: 16.459 (S_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: 353 Temperature: 1.200000 Total energy: -1029.226251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.226251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.987784 (E_RNA) where: Base-Base interactions energy: -683.666 where: short stacking energy: -290.571 Base-Backbone interact. energy: -0.269 local terms energy: -359.052400 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -94.675 flat angles C4'-P-C4' energy: -84.180 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 13.762 (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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -945.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.016238 (E_RNA) where: Base-Base interactions energy: -628.977 where: short stacking energy: -283.629 Base-Backbone interact. energy: -0.568 local terms energy: -319.470737 where: bonds (distance) C4'-P energy: -80.086 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -56.340 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -808.185056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.185056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.935942 (E_RNA) where: Base-Base interactions energy: -500.504 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.050 local terms energy: -314.381930 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -797.159261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.159261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.856899 (E_RNA) where: Base-Base interactions energy: -527.059 where: short stacking energy: -223.001 Base-Backbone interact. energy: -1.522 local terms energy: -287.275995 where: bonds (distance) C4'-P energy: -82.636 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 18.698 (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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1582.413443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.413443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.846377 (E_RNA) where: Base-Base interactions energy: -1099.112 where: short stacking energy: -450.549 Base-Backbone interact. energy: 1.369 local terms energy: -491.103628 where: bonds (distance) C4'-P energy: -85.268 bonds (distance) P-C4' energy: -94.373 flat angles C4'-P-C4' energy: -108.729 flat angles P-C4'-P energy: -64.839 tors. eta vs tors. theta energy: -137.894 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1579.861826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.861826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.008741 (E_RNA) where: Base-Base interactions energy: -1083.833 where: short stacking energy: -471.924 Base-Backbone interact. energy: -2.669 local terms energy: -498.507110 where: bonds (distance) C4'-P energy: -86.197 bonds (distance) P-C4' energy: -94.622 flat angles C4'-P-C4' energy: -99.817 flat angles P-C4'-P energy: -68.890 tors. eta vs tors. theta energy: -148.981 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1560.215554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.215554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.039301 (E_RNA) where: Base-Base interactions energy: -1074.680 where: short stacking energy: -439.532 Base-Backbone interact. energy: -0.860 local terms energy: -490.498710 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -90.197 flat angles C4'-P-C4' energy: -110.658 flat angles P-C4'-P energy: -63.380 tors. eta vs tors. theta energy: -138.360 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1442.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.036376 (E_RNA) where: Base-Base interactions energy: -1001.222 where: short stacking energy: -422.137 Base-Backbone interact. energy: -1.307 local terms energy: -442.507348 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -76.545 flat angles C4'-P-C4' energy: -93.570 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -126.846 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1362.766497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.766497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.361639 (E_RNA) where: Base-Base interactions energy: -943.091 where: short stacking energy: -398.883 Base-Backbone interact. energy: -2.118 local terms energy: -420.152986 where: bonds (distance) C4'-P energy: -72.104 bonds (distance) P-C4' energy: -80.470 flat angles C4'-P-C4' energy: -91.914 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -113.058 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1259.932114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.932114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.006332 (E_RNA) where: Base-Base interactions energy: -868.311 where: short stacking energy: -363.985 Base-Backbone interact. energy: 3.369 local terms energy: -414.064918 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -98.893 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -108.568 Dist. restrs. and SS energy: 19.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1028.055319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.055319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.244722 (E_RNA) where: Base-Base interactions energy: -685.140 where: short stacking energy: -302.769 Base-Backbone interact. energy: 0.550 local terms energy: -351.654822 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -75.472 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -945.093897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.093897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.388551 (E_RNA) where: Base-Base interactions energy: -628.901 where: short stacking energy: -242.548 Base-Backbone interact. energy: -1.534 local terms energy: -324.953787 where: bonds (distance) C4'-P energy: -64.959 bonds (distance) P-C4' energy: -88.928 flat angles C4'-P-C4' energy: -85.328 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 10.295 (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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -804.655267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.655267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.444515 (E_RNA) where: Base-Base interactions energy: -516.439 where: short stacking energy: -222.275 Base-Backbone interact. energy: 1.164 local terms energy: -298.170230 where: bonds (distance) C4'-P energy: -76.111 bonds (distance) P-C4' energy: -71.721 flat angles C4'-P-C4' energy: -65.047 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -744.788947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.788947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.253226 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -190.600 Base-Backbone interact. energy: -3.625 local terms energy: -287.383335 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -80.853 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1606.085797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.085797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.173556 (E_RNA) where: Base-Base interactions energy: -1130.742 where: short stacking energy: -458.465 Base-Backbone interact. energy: 1.277 local terms energy: -486.708204 where: bonds (distance) C4'-P energy: -89.083 bonds (distance) P-C4' energy: -82.377 flat angles C4'-P-C4' energy: -102.281 flat angles P-C4'-P energy: -73.581 tors. eta vs tors. theta energy: -139.386 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1570.788813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.042194 (E_RNA) where: Base-Base interactions energy: -1091.231 where: short stacking energy: -457.916 Base-Backbone interact. energy: -2.999 local terms energy: -479.811367 where: bonds (distance) C4'-P energy: -84.754 bonds (distance) P-C4' energy: -87.885 flat angles C4'-P-C4' energy: -96.649 flat angles P-C4'-P energy: -77.540 tors. eta vs tors. theta energy: -132.985 Dist. restrs. and SS energy: 3.253 (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: 355 Temperature: 1.000000 Total energy: -1534.176829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.176829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.352707 (E_RNA) where: Base-Base interactions energy: -1064.418 where: short stacking energy: -449.651 Base-Backbone interact. energy: -2.390 local terms energy: -477.544372 where: bonds (distance) C4'-P energy: -86.544 bonds (distance) P-C4' energy: -81.670 flat angles C4'-P-C4' energy: -105.139 flat angles P-C4'-P energy: -58.130 tors. eta vs tors. theta energy: -146.061 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1476.499111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.499111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.495131 (E_RNA) where: Base-Base interactions energy: -1016.656 where: short stacking energy: -424.977 Base-Backbone interact. energy: -0.445 local terms energy: -463.393976 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -86.651 flat angles C4'-P-C4' energy: -90.734 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -134.195 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1362.645715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.645715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.102545 (E_RNA) where: Base-Base interactions energy: -929.462 where: short stacking energy: -399.290 Base-Backbone interact. energy: -0.100 local terms energy: -435.540231 where: bonds (distance) C4'-P energy: -83.048 bonds (distance) P-C4' energy: -94.122 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -115.285 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1237.621751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.621751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.124505 (E_RNA) where: Base-Base interactions energy: -860.126 where: short stacking energy: -320.849 Base-Backbone interact. energy: -2.143 local terms energy: -391.855828 where: bonds (distance) C4'-P energy: -66.242 bonds (distance) P-C4' energy: -85.079 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: 16.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1025.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.779453 (E_RNA) where: Base-Base interactions energy: -675.570 where: short stacking energy: -298.621 Base-Backbone interact. energy: -0.464 local terms energy: -355.745585 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -80.192 flat angles C4'-P-C4' energy: -83.215 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1011.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.476005 (E_RNA) where: Base-Base interactions energy: -678.156 where: short stacking energy: -277.770 Base-Backbone interact. energy: -2.090 local terms energy: -338.229661 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -87.166 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -826.164052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.164052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.577863 (E_RNA) where: Base-Base interactions energy: -504.679 where: short stacking energy: -213.201 Base-Backbone interact. energy: -1.974 local terms energy: -327.924509 where: bonds (distance) C4'-P energy: -71.191 bonds (distance) P-C4' energy: -83.429 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -783.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.233471 (E_RNA) where: Base-Base interactions energy: -494.414 where: short stacking energy: -219.092 Base-Backbone interact. energy: -0.105 local terms energy: -295.714265 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -82.259 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 6.718 (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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1610.059606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.059606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.431815 (E_RNA) where: Base-Base interactions energy: -1119.595 where: short stacking energy: -458.922 Base-Backbone interact. energy: -2.982 local terms energy: -490.854564 where: bonds (distance) C4'-P energy: -77.119 bonds (distance) P-C4' energy: -102.385 flat angles C4'-P-C4' energy: -104.261 flat angles P-C4'-P energy: -71.317 tors. eta vs tors. theta energy: -135.773 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1565.453289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.453289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.558916 (E_RNA) where: Base-Base interactions energy: -1097.408 where: short stacking energy: -457.831 Base-Backbone interact. energy: -2.120 local terms energy: -473.030796 where: bonds (distance) C4'-P energy: -94.865 bonds (distance) P-C4' energy: -77.289 flat angles C4'-P-C4' energy: -99.068 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -138.859 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1533.223730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.223730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.442082 (E_RNA) where: Base-Base interactions energy: -1051.348 where: short stacking energy: -454.843 Base-Backbone interact. energy: -4.541 local terms energy: -480.553132 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -88.523 flat angles C4'-P-C4' energy: -109.071 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1520.463529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.463529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.460857 (E_RNA) where: Base-Base interactions energy: -1035.909 where: short stacking energy: -423.407 Base-Backbone interact. energy: -2.089 local terms energy: -489.463229 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -90.388 flat angles C4'-P-C4' energy: -104.722 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -137.305 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1376.797119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.797119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.107073 (E_RNA) where: Base-Base interactions energy: -947.701 where: short stacking energy: -379.825 Base-Backbone interact. energy: -1.757 local terms energy: -430.649042 where: bonds (distance) C4'-P energy: -89.225 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -93.262 flat angles P-C4'-P energy: -55.866 tors. eta vs tors. theta energy: -96.896 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1216.806687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.806687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.101922 (E_RNA) where: Base-Base interactions energy: -832.474 where: short stacking energy: -337.957 Base-Backbone interact. energy: -2.123 local terms energy: -390.504713 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -101.110 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -92.221 Dist. restrs. and SS energy: 8.295 (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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1019.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.419381 (E_RNA) where: Base-Base interactions energy: -650.180 where: short stacking energy: -292.368 Base-Backbone interact. energy: -1.540 local terms energy: -372.699989 where: bonds (distance) C4'-P energy: -88.154 bonds (distance) P-C4' energy: -83.379 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -60.530 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -921.965775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.965775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.007628 (E_RNA) where: Base-Base interactions energy: -614.263 where: short stacking energy: -267.016 Base-Backbone interact. energy: -0.969 local terms energy: -320.775867 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 14.042 (S_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: 356 Temperature: 1.300000 Total energy: -846.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.451829 (E_RNA) where: Base-Base interactions energy: -552.420 where: short stacking energy: -224.614 Base-Backbone interact. energy: -0.799 local terms energy: -297.233399 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -763.940777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.940777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.528522 (E_RNA) where: Base-Base interactions energy: -509.285 where: short stacking energy: -221.452 Base-Backbone interact. energy: 4.707 local terms energy: -271.949980 where: bonds (distance) C4'-P energy: -71.649 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1616.783183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.783183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.740492 (E_RNA) where: Base-Base interactions energy: -1128.171 where: short stacking energy: -476.514 Base-Backbone interact. energy: -1.672 local terms energy: -489.897439 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -87.970 flat angles C4'-P-C4' energy: -110.471 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -143.332 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1563.505852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.505852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.345507 (E_RNA) where: Base-Base interactions energy: -1090.773 where: short stacking energy: -444.227 Base-Backbone interact. energy: 1.253 local terms energy: -475.826137 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -89.999 flat angles C4'-P-C4' energy: -88.498 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -132.101 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1529.905957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.905957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.209783 (E_RNA) where: Base-Base interactions energy: -1072.434 where: short stacking energy: -441.447 Base-Backbone interact. energy: -2.946 local terms energy: -462.829118 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -89.901 flat angles C4'-P-C4' energy: -97.833 flat angles P-C4'-P energy: -67.382 tors. eta vs tors. theta energy: -138.663 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1494.184827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.837036 (E_RNA) where: Base-Base interactions energy: -1042.020 where: short stacking energy: -443.037 Base-Backbone interact. energy: -1.146 local terms energy: -463.670532 where: bonds (distance) C4'-P energy: -78.167 bonds (distance) P-C4' energy: -91.760 flat angles C4'-P-C4' energy: -96.355 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -141.288 Dist. restrs. and SS energy: 12.652 (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: 357 Temperature: 1.100000 Total energy: -1377.314277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.314277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.100564 (E_RNA) where: Base-Base interactions energy: -971.273 where: short stacking energy: -392.234 Base-Backbone interact. energy: -0.397 local terms energy: -409.430633 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -64.826 flat angles C4'-P-C4' energy: -90.211 flat angles P-C4'-P energy: -71.422 tors. eta vs tors. theta energy: -104.579 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1218.149623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.149623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.902546 (E_RNA) where: Base-Base interactions energy: -860.056 where: short stacking energy: -354.755 Base-Backbone interact. energy: 0.530 local terms energy: -369.376520 where: bonds (distance) C4'-P energy: -68.674 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -57.239 tors. eta vs tors. theta energy: -91.319 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1008.900137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.900137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.878015 (E_RNA) where: Base-Base interactions energy: -651.428 where: short stacking energy: -289.870 Base-Backbone interact. energy: 0.309 local terms energy: -367.758656 where: bonds (distance) C4'-P energy: -80.673 bonds (distance) P-C4' energy: -69.554 flat angles C4'-P-C4' energy: -92.819 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 9.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -996.329238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.329238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.896439 (E_RNA) where: Base-Base interactions energy: -670.735 where: short stacking energy: -294.993 Base-Backbone interact. energy: -0.937 local terms energy: -343.224374 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -83.787 flat angles C4'-P-C4' energy: -72.765 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 18.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -820.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.098344 (E_RNA) where: Base-Base interactions energy: -503.901 where: short stacking energy: -222.460 Base-Backbone interact. energy: -2.744 local terms energy: -318.453317 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -80.733 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -784.117116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.117116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.102511 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -220.281 Base-Backbone interact. energy: 2.706 local terms energy: -294.975351 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -86.037 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1607.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.375839 (E_RNA) where: Base-Base interactions energy: -1107.244 where: short stacking energy: -440.871 Base-Backbone interact. energy: -2.625 local terms energy: -499.507559 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -85.241 flat angles C4'-P-C4' energy: -108.180 flat angles P-C4'-P energy: -70.173 tors. eta vs tors. theta energy: -138.878 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1532.210488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.210488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.402988 (E_RNA) where: Base-Base interactions energy: -1063.684 where: short stacking energy: -443.227 Base-Backbone interact. energy: -2.202 local terms energy: -469.516508 where: bonds (distance) C4'-P energy: -89.495 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -98.597 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -123.835 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1531.357200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.357200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.019036 (E_RNA) where: Base-Base interactions energy: -1047.436 where: short stacking energy: -451.278 Base-Backbone interact. energy: -4.417 local terms energy: -486.166644 where: bonds (distance) C4'-P energy: -87.214 bonds (distance) P-C4' energy: -86.098 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -69.885 tors. eta vs tors. theta energy: -134.676 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1454.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.447405 (E_RNA) where: Base-Base interactions energy: -1004.586 where: short stacking energy: -431.782 Base-Backbone interact. energy: 0.556 local terms energy: -457.417234 where: bonds (distance) C4'-P energy: -85.294 bonds (distance) P-C4' energy: -86.319 flat angles C4'-P-C4' energy: -90.657 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -138.349 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1373.711744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.711744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.183804 (E_RNA) where: Base-Base interactions energy: -957.276 where: short stacking energy: -379.183 Base-Backbone interact. energy: -2.966 local terms energy: -414.941106 where: bonds (distance) C4'-P energy: -81.757 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -95.547 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1217.870467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.870467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.331444 (E_RNA) where: Base-Base interactions energy: -850.518 where: short stacking energy: -349.108 Base-Backbone interact. energy: 1.719 local terms energy: -377.533052 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -95.108 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1040.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.590027 (E_RNA) where: Base-Base interactions energy: -667.129 where: short stacking energy: -277.664 Base-Backbone interact. energy: -1.914 local terms energy: -377.546994 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -80.146 flat angles C4'-P-C4' energy: -90.322 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -913.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.234777 (E_RNA) where: Base-Base interactions energy: -635.404 where: short stacking energy: -246.605 Base-Backbone interact. energy: 3.243 local terms energy: -292.073557 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -879.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.000227 (E_RNA) where: Base-Base interactions energy: -565.674 where: short stacking energy: -263.759 Base-Backbone interact. energy: 3.031 local terms energy: -320.357635 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -76.574 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -820.080727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.080727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.105686 (E_RNA) where: Base-Base interactions energy: -538.600 where: short stacking energy: -211.264 Base-Backbone interact. energy: 0.985 local terms energy: -284.490703 where: bonds (distance) C4'-P energy: -75.732 bonds (distance) P-C4' energy: -72.560 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -44.271 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1609.757581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.757581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.815865 (E_RNA) where: Base-Base interactions energy: -1124.647 where: short stacking energy: -460.877 Base-Backbone interact. energy: -2.179 local terms energy: -483.989781 where: bonds (distance) C4'-P energy: -90.791 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -95.851 flat angles P-C4'-P energy: -69.752 tors. eta vs tors. theta energy: -144.326 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1583.509296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.509296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.230835 (E_RNA) where: Base-Base interactions energy: -1097.201 where: short stacking energy: -455.280 Base-Backbone interact. energy: -1.942 local terms energy: -494.087590 where: bonds (distance) C4'-P energy: -94.297 bonds (distance) P-C4' energy: -84.726 flat angles C4'-P-C4' energy: -99.083 flat angles P-C4'-P energy: -76.437 tors. eta vs tors. theta energy: -139.545 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1521.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.094480 (E_RNA) where: Base-Base interactions energy: -1040.026 where: short stacking energy: -424.965 Base-Backbone interact. energy: -0.349 local terms energy: -483.719694 where: bonds (distance) C4'-P energy: -88.823 bonds (distance) P-C4' energy: -93.602 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -131.932 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1440.777879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.631197 (E_RNA) where: Base-Base interactions energy: -987.170 where: short stacking energy: -418.524 Base-Backbone interact. energy: -1.012 local terms energy: -461.448935 where: bonds (distance) C4'-P energy: -79.532 bonds (distance) P-C4' energy: -88.347 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -64.795 tors. eta vs tors. theta energy: -130.639 Dist. restrs. and SS energy: 8.853 (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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1382.940264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.940264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.443153 (E_RNA) where: Base-Base interactions energy: -955.695 where: short stacking energy: -382.049 Base-Backbone interact. energy: 0.421 local terms energy: -433.169233 where: bonds (distance) C4'-P energy: -78.800 bonds (distance) P-C4' energy: -83.655 flat angles C4'-P-C4' energy: -104.181 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -110.990 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1222.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.850468 (E_RNA) where: Base-Base interactions energy: -857.229 where: short stacking energy: -334.797 Base-Backbone interact. energy: 7.992 local terms energy: -385.613576 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -76.571 flat angles C4'-P-C4' energy: -97.626 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1036.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.094046 (E_RNA) where: Base-Base interactions energy: -695.437 where: short stacking energy: -287.347 Base-Backbone interact. energy: 1.359 local terms energy: -351.015377 where: bonds (distance) C4'-P energy: -74.233 bonds (distance) P-C4' energy: -78.649 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 8.776 (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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -911.768737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.768737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.539179 (E_RNA) where: Base-Base interactions energy: -602.761 where: short stacking energy: -259.126 Base-Backbone interact. energy: 0.478 local terms energy: -312.255388 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -48.948 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -894.077322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.077322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.256901 (E_RNA) where: Base-Base interactions energy: -609.836 where: short stacking energy: -256.216 Base-Backbone interact. energy: -1.981 local terms energy: -304.439396 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 22.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -868.093233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.093233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.738253 (E_RNA) where: Base-Base interactions energy: -585.192 where: short stacking energy: -256.298 Base-Backbone interact. energy: 2.082 local terms energy: -290.628523 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -69.438 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -54.798 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1607.268700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.412835 (E_RNA) where: Base-Base interactions energy: -1112.034 where: short stacking energy: -464.261 Base-Backbone interact. energy: -4.381 local terms energy: -497.998739 where: bonds (distance) C4'-P energy: -89.460 bonds (distance) P-C4' energy: -97.757 flat angles C4'-P-C4' energy: -109.751 flat angles P-C4'-P energy: -62.985 tors. eta vs tors. theta energy: -138.046 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1570.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.232251 (E_RNA) where: Base-Base interactions energy: -1088.171 where: short stacking energy: -456.789 Base-Backbone interact. energy: -2.661 local terms energy: -485.400308 where: bonds (distance) C4'-P energy: -85.659 bonds (distance) P-C4' energy: -86.431 flat angles C4'-P-C4' energy: -105.427 flat angles P-C4'-P energy: -69.143 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1526.426842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.426842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.184502 (E_RNA) where: Base-Base interactions energy: -1047.969 where: short stacking energy: -452.495 Base-Backbone interact. energy: -2.165 local terms energy: -486.049815 where: bonds (distance) C4'-P energy: -76.625 bonds (distance) P-C4' energy: -90.646 flat angles C4'-P-C4' energy: -101.482 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -143.374 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1466.572597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.572597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.774436 (E_RNA) where: Base-Base interactions energy: -1029.295 where: short stacking energy: -411.310 Base-Backbone interact. energy: -1.339 local terms energy: -440.139718 where: bonds (distance) C4'-P energy: -84.748 bonds (distance) P-C4' energy: -82.564 flat angles C4'-P-C4' energy: -88.088 flat angles P-C4'-P energy: -62.293 tors. eta vs tors. theta energy: -122.446 Dist. restrs. and SS energy: 4.202 (S_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: 360 Temperature: 1.100000 Total energy: -1367.061286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.061286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.137230 (E_RNA) where: Base-Base interactions energy: -933.313 where: short stacking energy: -368.904 Base-Backbone interact. energy: 1.169 local terms energy: -439.993385 where: bonds (distance) C4'-P energy: -75.166 bonds (distance) P-C4' energy: -91.069 flat angles C4'-P-C4' energy: -90.764 flat angles P-C4'-P energy: -77.880 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1221.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.081039 (E_RNA) where: Base-Base interactions energy: -855.430 where: short stacking energy: -356.170 Base-Backbone interact. energy: 1.557 local terms energy: -376.207371 where: bonds (distance) C4'-P energy: -71.535 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. 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: -996.875052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.875052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.713412 (E_RNA) where: Base-Base interactions energy: -645.524 where: short stacking energy: -258.628 Base-Backbone interact. energy: -2.672 local terms energy: -349.517120 where: bonds (distance) C4'-P energy: -90.176 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -76.758 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -954.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.089276 (E_RNA) where: Base-Base interactions energy: -660.906 where: short stacking energy: -271.470 Base-Backbone interact. energy: -1.099 local terms energy: -305.083952 where: bonds (distance) C4'-P energy: -70.358 bonds (distance) P-C4' energy: -86.118 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -929.392968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.392968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.606425 (E_RNA) where: Base-Base interactions energy: -658.219 where: short stacking energy: -279.892 Base-Backbone interact. energy: -0.409 local terms energy: -290.978479 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 20.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -776.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.611905 (E_RNA) where: Base-Base interactions energy: -495.724 where: short stacking energy: -212.901 Base-Backbone interact. energy: -1.053 local terms energy: -282.834949 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -36.201 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1614.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.978168 (E_RNA) where: Base-Base interactions energy: -1116.208 where: short stacking energy: -474.256 Base-Backbone interact. energy: -2.981 local terms energy: -504.788856 where: bonds (distance) C4'-P energy: -88.028 bonds (distance) P-C4' energy: -100.958 flat angles C4'-P-C4' energy: -98.764 flat angles P-C4'-P energy: -70.065 tors. eta vs tors. theta energy: -146.974 Dist. restrs. and SS energy: 9.245 (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: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1579.114636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.114636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.817619 (E_RNA) where: Base-Base interactions energy: -1099.182 where: short stacking energy: -477.208 Base-Backbone interact. energy: -0.969 local terms energy: -480.666733 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -93.109 flat angles C4'-P-C4' energy: -92.975 flat angles P-C4'-P energy: -68.044 tors. eta vs tors. theta energy: -141.213 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1525.415104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.415104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.403336 (E_RNA) where: Base-Base interactions energy: -1078.645 where: short stacking energy: -470.438 Base-Backbone interact. energy: -0.208 local terms energy: -455.550220 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -146.203 Dist. restrs. and SS energy: 8.988 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1474.969301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.969301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.362153 (E_RNA) where: Base-Base interactions energy: -1041.734 where: short stacking energy: -425.503 Base-Backbone interact. energy: -1.020 local terms energy: -434.608258 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -91.139 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -121.819 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1340.425703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.425703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.151631 (E_RNA) where: Base-Base interactions energy: -923.900 where: short stacking energy: -371.900 Base-Backbone interact. energy: 1.128 local terms energy: -419.379351 where: bonds (distance) C4'-P energy: -89.824 bonds (distance) P-C4' energy: -73.798 flat angles C4'-P-C4' energy: -99.315 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -98.052 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1226.604839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.604839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.387522 (E_RNA) where: Base-Base interactions energy: -856.361 where: short stacking energy: -342.704 Base-Backbone interact. energy: -0.395 local terms energy: -386.630885 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -67.777 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -97.284 Dist. restrs. and SS energy: 16.783 (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: 361 Temperature: 1.200000 Total energy: -1072.717550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.717550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.126451 (E_RNA) where: Base-Base interactions energy: -707.965 where: short stacking energy: -319.393 Base-Backbone interact. energy: 0.740 local terms energy: -369.900686 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -82.693 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1038.067097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.067097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.740328 (E_RNA) where: Base-Base interactions energy: -723.029 where: short stacking energy: -287.057 Base-Backbone interact. energy: 4.222 local terms energy: -329.933258 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -79.640 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 10.673 (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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -931.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.953226 (E_RNA) where: Base-Base interactions energy: -621.585 where: short stacking energy: -266.951 Base-Backbone interact. energy: -2.659 local terms energy: -323.708376 where: bonds (distance) C4'-P energy: -70.793 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -74.113 flat angles P-C4'-P energy: -47.504 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 16.115 (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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -776.213298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.213298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.484663 (E_RNA) where: Base-Base interactions energy: -472.372 where: short stacking energy: -194.151 Base-Backbone interact. energy: 2.102 local terms energy: -313.214219 where: bonds (distance) C4'-P energy: -76.350 bonds (distance) P-C4' energy: -80.750 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 7.271 (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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1601.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.076084 (E_RNA) where: Base-Base interactions energy: -1107.167 where: short stacking energy: -469.082 Base-Backbone interact. energy: -3.570 local terms energy: -500.338556 where: bonds (distance) C4'-P energy: -85.397 bonds (distance) P-C4' energy: -84.897 flat angles C4'-P-C4' energy: -112.969 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -142.070 Dist. restrs. and SS energy: 9.726 (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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1553.018998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.018998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.667886 (E_RNA) where: Base-Base interactions energy: -1084.769 where: short stacking energy: -443.562 Base-Backbone interact. energy: 0.859 local terms energy: -471.758108 where: bonds (distance) C4'-P energy: -82.902 bonds (distance) P-C4' energy: -81.815 flat angles C4'-P-C4' energy: -102.034 flat angles P-C4'-P energy: -73.304 tors. eta vs tors. theta energy: -131.704 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1505.168445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.168445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.331817 (E_RNA) where: Base-Base interactions energy: -1037.358 where: short stacking energy: -441.777 Base-Backbone interact. energy: 0.097 local terms energy: -476.070632 where: bonds (distance) C4'-P energy: -82.985 bonds (distance) P-C4' energy: -89.409 flat angles C4'-P-C4' energy: -92.015 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -143.941 Dist. restrs. and SS energy: 8.163 (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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1477.767846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.767846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.918962 (E_RNA) where: Base-Base interactions energy: -1027.354 where: short stacking energy: -421.549 Base-Backbone interact. energy: -2.010 local terms energy: -451.554004 where: bonds (distance) C4'-P energy: -80.852 bonds (distance) P-C4' energy: -84.808 flat angles C4'-P-C4' energy: -97.698 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -127.364 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1354.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.776173 (E_RNA) where: Base-Base interactions energy: -956.029 where: short stacking energy: -384.054 Base-Backbone interact. energy: -0.932 local terms energy: -399.815326 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -74.329 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -66.856 tors. eta vs tors. theta energy: -103.714 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1240.003844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.003844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.493828 (E_RNA) where: Base-Base interactions energy: -888.491 where: short stacking energy: -376.566 Base-Backbone interact. energy: 6.201 local terms energy: -372.204104 where: bonds (distance) C4'-P energy: -74.797 bonds (distance) P-C4' energy: -72.754 flat angles C4'-P-C4' energy: -76.664 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 14.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1107.659470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.659470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.611514 (E_RNA) where: Base-Base interactions energy: -738.617 where: short stacking energy: -309.902 Base-Backbone interact. energy: -0.546 local terms energy: -370.448288 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -82.107 flat angles C4'-P-C4' energy: -76.143 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -992.292431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.292431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.586343 (E_RNA) where: Base-Base interactions energy: -650.566 where: short stacking energy: -283.215 Base-Backbone interact. energy: 2.461 local terms energy: -349.481305 where: bonds (distance) C4'-P energy: -84.750 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -949.224300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.224300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.123194 (E_RNA) where: Base-Base interactions energy: -657.230 where: short stacking energy: -274.585 Base-Backbone interact. energy: -2.091 local terms energy: -302.802570 where: bonds (distance) C4'-P energy: -74.495 bonds (distance) P-C4' energy: -75.976 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 12.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -753.702835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.817011 (E_RNA) where: Base-Base interactions energy: -470.266 where: short stacking energy: -199.165 Base-Backbone interact. energy: 2.774 local terms energy: -289.324756 where: bonds (distance) C4'-P energy: -74.738 bonds (distance) P-C4' energy: -87.480 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -21.208 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1609.931765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.931765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.761143 (E_RNA) where: Base-Base interactions energy: -1114.924 where: short stacking energy: -451.162 Base-Backbone interact. energy: -2.423 local terms energy: -500.414420 where: bonds (distance) C4'-P energy: -89.862 bonds (distance) P-C4' energy: -91.711 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -145.177 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1569.883373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.883373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.049977 (E_RNA) where: Base-Base interactions energy: -1099.762 where: short stacking energy: -460.075 Base-Backbone interact. energy: -1.654 local terms energy: -469.634390 where: bonds (distance) C4'-P energy: -84.089 bonds (distance) P-C4' energy: -84.396 flat angles C4'-P-C4' energy: -99.972 flat angles P-C4'-P energy: -63.515 tors. eta vs tors. theta energy: -137.663 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1528.906101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.906101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.237863 (E_RNA) where: Base-Base interactions energy: -1047.372 where: short stacking energy: -459.024 Base-Backbone interact. energy: -1.816 local terms energy: -486.049489 where: bonds (distance) C4'-P energy: -86.682 bonds (distance) P-C4' energy: -94.959 flat angles C4'-P-C4' energy: -100.856 flat angles P-C4'-P energy: -67.528 tors. eta vs tors. theta energy: -136.026 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1500.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.589600 (E_RNA) where: Base-Base interactions energy: -1059.610 where: short stacking energy: -438.772 Base-Backbone interact. energy: -1.483 local terms energy: -441.496528 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -79.239 flat angles C4'-P-C4' energy: -99.231 flat angles P-C4'-P energy: -54.379 tors. eta vs tors. theta energy: -132.515 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1405.554234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.554234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.708484 (E_RNA) where: Base-Base interactions energy: -984.239 where: short stacking energy: -407.873 Base-Backbone interact. energy: 0.050 local terms energy: -422.519456 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -76.373 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -122.965 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1190.735527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.735527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.403689 (E_RNA) where: Base-Base interactions energy: -809.562 where: short stacking energy: -335.482 Base-Backbone interact. energy: 1.112 local terms energy: -395.953395 where: bonds (distance) C4'-P energy: -83.169 bonds (distance) P-C4' energy: -75.606 flat angles C4'-P-C4' energy: -87.652 flat angles P-C4'-P energy: -52.287 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 13.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1117.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.158504 (E_RNA) where: Base-Base interactions energy: -745.924 where: short stacking energy: -307.958 Base-Backbone interact. energy: 0.449 local terms energy: -373.683155 where: bonds (distance) C4'-P energy: -77.943 bonds (distance) P-C4' energy: -85.106 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -80.663 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1040.862646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.862646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.824441 (E_RNA) where: Base-Base interactions energy: -708.433 where: short stacking energy: -273.946 Base-Backbone interact. energy: -2.345 local terms energy: -337.046333 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -90.931 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -917.096491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.096491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.760093 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -270.461 Base-Backbone interact. energy: 0.842 local terms energy: -293.966710 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -766.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.642193 (E_RNA) where: Base-Base interactions energy: -489.990 where: short stacking energy: -210.461 Base-Backbone interact. energy: -2.151 local terms energy: -281.500939 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -75.663 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1605.069022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.069022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.931525 (E_RNA) where: Base-Base interactions energy: -1114.015 where: short stacking energy: -456.806 Base-Backbone interact. energy: -0.415 local terms energy: -498.501445 where: bonds (distance) C4'-P energy: -84.311 bonds (distance) P-C4' energy: -94.121 flat angles C4'-P-C4' energy: -104.946 flat angles P-C4'-P energy: -71.805 tors. eta vs tors. theta energy: -143.318 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1542.376645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.376645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.833933 (E_RNA) where: Base-Base interactions energy: -1070.266 where: short stacking energy: -444.234 Base-Backbone interact. energy: -1.981 local terms energy: -472.587417 where: bonds (distance) C4'-P energy: -93.551 bonds (distance) P-C4' energy: -85.357 flat angles C4'-P-C4' energy: -92.770 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -136.704 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1517.248833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.248833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.923706 (E_RNA) where: Base-Base interactions energy: -1045.434 where: short stacking energy: -421.676 Base-Backbone interact. energy: -0.289 local terms energy: -475.200794 where: bonds (distance) C4'-P energy: -87.904 bonds (distance) P-C4' energy: -88.279 flat angles C4'-P-C4' energy: -104.793 flat angles P-C4'-P energy: -59.398 tors. eta vs tors. theta energy: -134.827 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1460.996689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.996689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.394916 (E_RNA) where: Base-Base interactions energy: -1018.398 where: short stacking energy: -425.828 Base-Backbone interact. energy: -0.676 local terms energy: -450.320398 where: bonds (distance) C4'-P energy: -84.610 bonds (distance) P-C4' energy: -81.080 flat angles C4'-P-C4' energy: -99.456 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -126.834 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1382.139299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.139299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.893424 (E_RNA) where: Base-Base interactions energy: -962.708 where: short stacking energy: -383.213 Base-Backbone interact. energy: -0.607 local terms energy: -420.578403 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -80.808 flat angles P-C4'-P energy: -65.959 tors. eta vs tors. theta energy: -109.919 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1206.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.872202 (E_RNA) where: Base-Base interactions energy: -839.719 where: short stacking energy: -328.713 Base-Backbone interact. energy: -2.429 local terms energy: -376.724710 where: bonds (distance) C4'-P energy: -66.990 bonds (distance) P-C4' energy: -77.034 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -91.194 Dist. restrs. and SS energy: 12.048 (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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1077.983758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.983758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.655982 (E_RNA) where: Base-Base interactions energy: -744.105 where: short stacking energy: -302.494 Base-Backbone interact. energy: -2.481 local terms energy: -338.070343 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -87.441 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 6.672 (S_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: 364 Temperature: 1.250000 Total energy: -980.687738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.687738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.720884 (E_RNA) where: Base-Base interactions energy: -641.398 where: short stacking energy: -247.330 Base-Backbone interact. energy: -2.112 local terms energy: -340.211030 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -87.582 flat angles C4'-P-C4' energy: -73.594 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -65.104 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -906.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.876456 (E_RNA) where: Base-Base interactions energy: -607.958 where: short stacking energy: -251.030 Base-Backbone interact. energy: -1.576 local terms energy: -311.342861 where: bonds (distance) C4'-P energy: -67.279 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -40.820 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -824.899100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.899100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.592795 (E_RNA) where: Base-Base interactions energy: -518.333 where: short stacking energy: -243.865 Base-Backbone interact. energy: -0.599 local terms energy: -314.660445 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1613.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.409074 (E_RNA) where: Base-Base interactions energy: -1114.659 where: short stacking energy: -453.900 Base-Backbone interact. energy: -4.523 local terms energy: -501.226788 where: bonds (distance) C4'-P energy: -94.438 bonds (distance) P-C4' energy: -93.421 flat angles C4'-P-C4' energy: -107.831 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -132.972 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1552.214293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.214293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.354211 (E_RNA) where: Base-Base interactions energy: -1082.390 where: short stacking energy: -451.115 Base-Backbone interact. energy: 1.091 local terms energy: -474.055334 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -88.305 flat angles C4'-P-C4' energy: -93.399 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -143.531 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1497.756938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.756938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.442597 (E_RNA) where: Base-Base interactions energy: -1022.541 where: short stacking energy: -451.097 Base-Backbone interact. energy: -1.570 local terms energy: -475.331381 where: bonds (distance) C4'-P energy: -90.205 bonds (distance) P-C4' energy: -82.741 flat angles C4'-P-C4' energy: -99.563 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -136.902 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1496.967046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.967046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.820159 (E_RNA) where: Base-Base interactions energy: -1039.462 where: short stacking energy: -448.539 Base-Backbone interact. energy: -0.950 local terms energy: -463.408227 where: bonds (distance) C4'-P energy: -76.297 bonds (distance) P-C4' energy: -77.589 flat angles C4'-P-C4' energy: -94.968 flat angles P-C4'-P energy: -64.776 tors. eta vs tors. theta energy: -149.778 Dist. restrs. and SS energy: 6.853 (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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1375.619210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.619210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.475392 (E_RNA) where: Base-Base interactions energy: -952.761 where: short stacking energy: -373.852 Base-Backbone interact. energy: 4.979 local terms energy: -429.693463 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -90.500 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -111.884 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1172.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.690213 (E_RNA) where: Base-Base interactions energy: -797.831 where: short stacking energy: -342.980 Base-Backbone interact. energy: 4.459 local terms energy: -390.319009 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -80.359 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -96.506 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1134.249358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.249358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.028047 (E_RNA) where: Base-Base interactions energy: -781.245 where: short stacking energy: -323.553 Base-Backbone interact. energy: -2.754 local terms energy: -356.029042 where: bonds (distance) C4'-P energy: -68.969 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -943.338937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.338937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.446929 (E_RNA) where: Base-Base interactions energy: -633.634 where: short stacking energy: -256.527 Base-Backbone interact. energy: -0.989 local terms energy: -312.823508 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -79.582 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -48.376 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -903.717487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.717487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.238909 (E_RNA) where: Base-Base interactions energy: -587.285 where: short stacking energy: -235.241 Base-Backbone interact. energy: -2.119 local terms energy: -318.835017 where: bonds (distance) C4'-P energy: -78.249 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -71.795 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -797.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.193821 (E_RNA) where: Base-Base interactions energy: -513.885 where: short stacking energy: -227.231 Base-Backbone interact. energy: 4.909 local terms energy: -296.217805 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1614.824539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.824539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.946728 (E_RNA) where: Base-Base interactions energy: -1147.497 where: short stacking energy: -473.964 Base-Backbone interact. energy: 0.995 local terms energy: -476.445226 where: bonds (distance) C4'-P energy: -89.072 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -101.972 flat angles P-C4'-P energy: -64.852 tors. eta vs tors. theta energy: -135.872 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1552.508478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.508478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.985070 (E_RNA) where: Base-Base interactions energy: -1066.932 where: short stacking energy: -456.562 Base-Backbone interact. energy: -3.505 local terms energy: -483.547635 where: bonds (distance) C4'-P energy: -85.985 bonds (distance) P-C4' energy: -89.280 flat angles C4'-P-C4' energy: -100.561 flat angles P-C4'-P energy: -70.074 tors. eta vs tors. theta energy: -137.647 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1532.078581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.078581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.452596 (E_RNA) where: Base-Base interactions energy: -1037.763 where: short stacking energy: -447.373 Base-Backbone interact. energy: -2.592 local terms energy: -500.096980 where: bonds (distance) C4'-P energy: -87.344 bonds (distance) P-C4' energy: -88.124 flat angles C4'-P-C4' energy: -105.953 flat angles P-C4'-P energy: -74.882 tors. eta vs tors. theta energy: -143.794 Dist. restrs. and SS energy: 8.374 (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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1474.928444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.928444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.147751 (E_RNA) where: Base-Base interactions energy: -1002.700 where: short stacking energy: -418.970 Base-Backbone interact. energy: 0.520 local terms energy: -479.967976 where: bonds (distance) C4'-P energy: -88.858 bonds (distance) P-C4' energy: -91.483 flat angles C4'-P-C4' energy: -97.070 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1377.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.625518 (E_RNA) where: Base-Base interactions energy: -954.302 where: short stacking energy: -390.076 Base-Backbone interact. energy: 3.203 local terms energy: -428.527016 where: bonds (distance) C4'-P energy: -88.236 bonds (distance) P-C4' energy: -83.617 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -97.271 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1201.392459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.392459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.422221 (E_RNA) where: Base-Base interactions energy: -823.047 where: short stacking energy: -338.252 Base-Backbone interact. energy: -2.727 local terms energy: -386.648056 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -68.611 flat angles C4'-P-C4' energy: -93.955 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 11.030 (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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1110.799969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.799969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.102363 (E_RNA) where: Base-Base interactions energy: -766.584 where: short stacking energy: -305.463 Base-Backbone interact. energy: 8.082 local terms energy: -358.600173 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -86.536 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -885.670468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.670468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.901023 (E_RNA) where: Base-Base interactions energy: -579.346 where: short stacking energy: -223.867 Base-Backbone interact. energy: -2.531 local terms energy: -309.024679 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -80.314 flat angles C4'-P-C4' energy: -82.920 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 5.231 (S_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: 366 Temperature: 1.300000 Total energy: -884.312980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.312980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.816937 (E_RNA) where: Base-Base interactions energy: -548.453 where: short stacking energy: -248.114 Base-Backbone interact. energy: -1.598 local terms energy: -344.766024 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -90.642 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -56.393 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 10.504 (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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -800.106968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.745680 (E_RNA) where: Base-Base interactions energy: -517.356 where: short stacking energy: -222.667 Base-Backbone interact. energy: -3.209 local terms energy: -288.180695 where: bonds (distance) C4'-P energy: -68.465 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -84.745 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 8.639 (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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1603.452429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.452429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.040778 (E_RNA) where: Base-Base interactions energy: -1103.981 where: short stacking energy: -440.167 Base-Backbone interact. energy: -2.326 local terms energy: -506.733073 where: bonds (distance) C4'-P energy: -91.665 bonds (distance) P-C4' energy: -96.540 flat angles C4'-P-C4' energy: -104.039 flat angles P-C4'-P energy: -69.717 tors. eta vs tors. theta energy: -144.772 Dist. restrs. and SS energy: 9.588 (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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1565.278479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.580050 (E_RNA) where: Base-Base interactions energy: -1084.789 where: short stacking energy: -454.816 Base-Backbone interact. energy: -2.197 local terms energy: -485.593467 where: bonds (distance) C4'-P energy: -84.283 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -104.281 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -139.379 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1527.596843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.596843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.984700 (E_RNA) where: Base-Base interactions energy: -1078.338 where: short stacking energy: -430.643 Base-Backbone interact. energy: 0.096 local terms energy: -451.742002 where: bonds (distance) C4'-P energy: -91.621 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -90.755 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -137.991 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1449.258043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.258043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.656836 (E_RNA) where: Base-Base interactions energy: -1012.391 where: short stacking energy: -426.313 Base-Backbone interact. energy: 4.806 local terms energy: -450.071827 where: bonds (distance) C4'-P energy: -84.684 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -91.320 flat angles P-C4'-P energy: -68.390 tors. eta vs tors. theta energy: -122.942 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1371.379586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.379586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.960101 (E_RNA) where: Base-Base interactions energy: -953.705 where: short stacking energy: -379.468 Base-Backbone interact. energy: -1.653 local terms energy: -419.602211 where: bonds (distance) C4'-P energy: -79.936 bonds (distance) P-C4' energy: -81.037 flat angles C4'-P-C4' energy: -95.338 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -106.217 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1178.625743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.625743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.421038 (E_RNA) where: Base-Base interactions energy: -807.684 where: short stacking energy: -319.002 Base-Backbone interact. energy: -1.982 local terms energy: -382.755230 where: bonds (distance) C4'-P energy: -84.673 bonds (distance) P-C4' energy: -81.392 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 13.795 (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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1137.843120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.843120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.688884 (E_RNA) where: Base-Base interactions energy: -781.333 where: short stacking energy: -289.419 Base-Backbone interact. energy: -3.651 local terms energy: -359.704924 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -78.832 flat angles C4'-P-C4' energy: -92.673 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -68.921 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -919.410574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.410574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.008646 (E_RNA) where: Base-Base interactions energy: -619.831 where: short stacking energy: -254.405 Base-Backbone interact. energy: -1.895 local terms energy: -302.282781 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -867.057317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.057317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.260025 (E_RNA) where: Base-Base interactions energy: -566.394 where: short stacking energy: -233.946 Base-Backbone interact. energy: -1.021 local terms energy: -303.844721 where: bonds (distance) C4'-P energy: -62.418 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -40.320 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -757.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.858834 (E_RNA) where: Base-Base interactions energy: -479.324 where: short stacking energy: -210.159 Base-Backbone interact. energy: -1.614 local terms energy: -282.920518 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1582.781938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.781938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.761093 (E_RNA) where: Base-Base interactions energy: -1094.360 where: short stacking energy: -465.302 Base-Backbone interact. energy: 2.568 local terms energy: -497.969607 where: bonds (distance) C4'-P energy: -89.081 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -110.916 flat angles P-C4'-P energy: -74.461 tors. eta vs tors. theta energy: -143.059 Dist. restrs. and SS energy: 6.979 (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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1586.205232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.205232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.762631 (E_RNA) where: Base-Base interactions energy: -1123.532 where: short stacking energy: -465.026 Base-Backbone interact. energy: -2.080 local terms energy: -469.150469 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -86.251 flat angles C4'-P-C4' energy: -99.050 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -140.051 Dist. restrs. and SS energy: 8.557 (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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1547.686351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.686351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.298727 (E_RNA) where: Base-Base interactions energy: -1072.371 where: short stacking energy: -445.665 Base-Backbone interact. energy: -0.104 local terms energy: -476.823314 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -80.852 flat angles C4'-P-C4' energy: -103.178 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -129.419 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1450.023177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.023177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.137888 (E_RNA) where: Base-Base interactions energy: -1017.652 where: short stacking energy: -429.176 Base-Backbone interact. energy: -1.081 local terms energy: -437.404367 where: bonds (distance) C4'-P energy: -78.261 bonds (distance) P-C4' energy: -75.814 flat angles C4'-P-C4' energy: -103.421 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -125.209 Dist. restrs. and SS energy: 6.115 (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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1360.899110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.899110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.609147 (E_RNA) where: Base-Base interactions energy: -948.157 where: short stacking energy: -361.539 Base-Backbone interact. energy: -0.570 local terms energy: -417.882294 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -87.353 flat angles C4'-P-C4' energy: -85.844 flat angles P-C4'-P energy: -62.215 tors. eta vs tors. theta energy: -104.469 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1189.150202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.150202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.454277 (E_RNA) where: Base-Base interactions energy: -838.569 where: short stacking energy: -337.699 Base-Backbone interact. energy: 1.490 local terms energy: -364.375853 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: 12.304 (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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1121.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.494193 (E_RNA) where: Base-Base interactions energy: -772.840 where: short stacking energy: -315.302 Base-Backbone interact. energy: 1.928 local terms energy: -363.582358 where: bonds (distance) C4'-P energy: -83.140 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -70.745 Dist. restrs. and SS energy: 13.130 (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: 368 Temperature: 1.250000 Total energy: -923.366696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.366696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.393165 (E_RNA) where: Base-Base interactions energy: -599.604 where: short stacking energy: -247.459 Base-Backbone interact. energy: 0.999 local terms energy: -332.788285 where: bonds (distance) C4'-P energy: -67.668 bonds (distance) P-C4' energy: -86.562 flat angles C4'-P-C4' energy: -78.364 flat angles P-C4'-P energy: -55.179 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -794.033651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.033651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.656531 (E_RNA) where: Base-Base interactions energy: -498.129 where: short stacking energy: -220.198 Base-Backbone interact. energy: 0.565 local terms energy: -301.092378 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -785.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.714611 (E_RNA) where: Base-Base interactions energy: -482.365 where: short stacking energy: -198.917 Base-Backbone interact. energy: 2.090 local terms energy: -314.439623 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -91.542 flat angles C4'-P-C4' energy: -74.940 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1600.275446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.275446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.618829 (E_RNA) where: Base-Base interactions energy: -1098.659 where: short stacking energy: -472.837 Base-Backbone interact. energy: -1.004 local terms energy: -506.955806 where: bonds (distance) C4'-P energy: -95.816 bonds (distance) P-C4' energy: -86.980 flat angles C4'-P-C4' energy: -108.659 flat angles P-C4'-P energy: -69.366 tors. eta vs tors. theta energy: -146.134 Dist. restrs. and SS energy: 6.343 (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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1586.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.751902 (E_RNA) where: Base-Base interactions energy: -1119.034 where: short stacking energy: -448.994 Base-Backbone interact. energy: -2.732 local terms energy: -467.985626 where: bonds (distance) C4'-P energy: -78.668 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -103.753 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -137.138 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1529.569747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.569747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.876449 (E_RNA) where: Base-Base interactions energy: -1037.986 where: short stacking energy: -445.267 Base-Backbone interact. energy: -1.625 local terms energy: -493.266141 where: bonds (distance) C4'-P energy: -80.968 bonds (distance) P-C4' energy: -96.161 flat angles C4'-P-C4' energy: -101.796 flat angles P-C4'-P energy: -68.129 tors. eta vs tors. theta energy: -146.212 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1476.812920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.812920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.242253 (E_RNA) where: Base-Base interactions energy: -1016.247 where: short stacking energy: -413.713 Base-Backbone interact. energy: -1.489 local terms energy: -463.506155 where: bonds (distance) C4'-P energy: -84.848 bonds (distance) P-C4' energy: -96.042 flat angles C4'-P-C4' energy: -99.326 flat angles P-C4'-P energy: -63.893 tors. eta vs tors. theta energy: -119.397 Dist. restrs. and SS energy: 4.429 (S_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: 369 Temperature: 1.100000 Total energy: -1362.622775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.622775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.195330 (E_RNA) where: Base-Base interactions energy: -951.261 where: short stacking energy: -366.369 Base-Backbone interact. energy: -2.968 local terms energy: -409.966958 where: bonds (distance) C4'-P energy: -81.032 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -64.790 tors. eta vs tors. theta energy: -97.819 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1219.836030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.836030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.031886 (E_RNA) where: Base-Base interactions energy: -860.630 where: short stacking energy: -351.148 Base-Backbone interact. energy: 7.335 local terms energy: -382.736727 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -81.392 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -93.727 Dist. restrs. and SS energy: 16.196 (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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1135.172908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.172908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.909352 (E_RNA) where: Base-Base interactions energy: -766.594 where: short stacking energy: -308.141 Base-Backbone interact. energy: -2.563 local terms energy: -382.752709 where: bonds (distance) C4'-P energy: -78.905 bonds (distance) P-C4' energy: -79.933 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -80.157 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -924.167652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.451889 (E_RNA) where: Base-Base interactions energy: -600.862 where: short stacking energy: -248.987 Base-Backbone interact. energy: -1.148 local terms energy: -339.441143 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -777.360634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.360634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.381083 (E_RNA) where: Base-Base interactions energy: -471.007 where: short stacking energy: -224.093 Base-Backbone interact. energy: -1.028 local terms energy: -307.345644 where: bonds (distance) C4'-P energy: -77.430 bonds (distance) P-C4' energy: -80.913 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -38.971 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -783.857507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.857507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.669106 (E_RNA) where: Base-Base interactions energy: -510.763 where: short stacking energy: -190.971 Base-Backbone interact. energy: -1.574 local terms energy: -275.332258 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -25.859 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1596.608270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.902080 (E_RNA) where: Base-Base interactions energy: -1109.139 where: short stacking energy: -474.617 Base-Backbone interact. energy: -0.472 local terms energy: -493.291329 where: bonds (distance) C4'-P energy: -86.445 bonds (distance) P-C4' energy: -88.674 flat angles C4'-P-C4' energy: -105.971 flat angles P-C4'-P energy: -67.219 tors. eta vs tors. theta energy: -144.983 Dist. restrs. and SS energy: 6.294 (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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1553.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.037414 (E_RNA) where: Base-Base interactions energy: -1080.606 where: short stacking energy: -432.004 Base-Backbone interact. energy: -2.879 local terms energy: -474.551916 where: bonds (distance) C4'-P energy: -89.558 bonds (distance) P-C4' energy: -93.297 flat angles C4'-P-C4' energy: -101.536 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -133.352 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1524.587130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.587130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.234719 (E_RNA) where: Base-Base interactions energy: -1059.553 where: short stacking energy: -446.630 Base-Backbone interact. energy: -4.632 local terms energy: -463.050067 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -83.932 flat angles C4'-P-C4' energy: -101.496 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -146.361 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1490.796831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.796831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.166148 (E_RNA) where: Base-Base interactions energy: -1035.620 where: short stacking energy: -410.754 Base-Backbone interact. energy: 5.608 local terms energy: -464.153957 where: bonds (distance) C4'-P energy: -86.108 bonds (distance) P-C4' energy: -85.273 flat angles C4'-P-C4' energy: -98.820 flat angles P-C4'-P energy: -64.021 tors. eta vs tors. theta energy: -129.931 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1382.325214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.325214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.520760 (E_RNA) where: Base-Base interactions energy: -967.031 where: short stacking energy: -401.989 Base-Backbone interact. energy: 2.200 local terms energy: -421.689374 where: bonds (distance) C4'-P energy: -80.535 bonds (distance) P-C4' energy: -79.390 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -109.807 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1256.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.514358 (E_RNA) where: Base-Base interactions energy: -882.451 where: short stacking energy: -348.888 Base-Backbone interact. energy: -2.772 local terms energy: -384.291905 where: bonds (distance) C4'-P energy: -78.301 bonds (distance) P-C4' energy: -83.036 flat angles C4'-P-C4' energy: -82.319 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1136.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.647278 (E_RNA) where: Base-Base interactions energy: -772.366 where: short stacking energy: -318.558 Base-Backbone interact. energy: -2.381 local terms energy: -367.899936 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -92.556 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -917.829837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.829837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.124649 (E_RNA) where: Base-Base interactions energy: -621.153 where: short stacking energy: -260.717 Base-Backbone interact. energy: 2.548 local terms energy: -305.519334 where: bonds (distance) C4'-P energy: -80.753 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 6.295 (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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -851.516588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.516588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.351429 (E_RNA) where: Base-Base interactions energy: -552.034 where: short stacking energy: -257.342 Base-Backbone interact. energy: -2.852 local terms energy: -298.465379 where: bonds (distance) C4'-P energy: -67.733 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -41.938 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -780.649457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.649457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.187685 (E_RNA) where: Base-Base interactions energy: -501.972 where: short stacking energy: -204.258 Base-Backbone interact. energy: -0.006 local terms energy: -285.209432 where: bonds (distance) C4'-P energy: -81.082 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 6.538 (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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1573.913571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.913571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.610250 (E_RNA) where: Base-Base interactions energy: -1080.683 where: short stacking energy: -462.347 Base-Backbone interact. energy: 1.960 local terms energy: -501.887390 where: bonds (distance) C4'-P energy: -91.146 bonds (distance) P-C4' energy: -86.807 flat angles C4'-P-C4' energy: -110.135 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -145.106 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1559.486954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.486954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.218287 (E_RNA) where: Base-Base interactions energy: -1074.339 where: short stacking energy: -436.152 Base-Backbone interact. energy: 0.028 local terms energy: -493.906858 where: bonds (distance) C4'-P energy: -99.708 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -98.995 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -128.664 Dist. restrs. and SS energy: 8.731 (S_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: 371 Temperature: 1.000000 Total energy: -1516.373890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.373890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.685708 (E_RNA) where: Base-Base interactions energy: -1050.052 where: short stacking energy: -434.787 Base-Backbone interact. energy: 0.242 local terms energy: -467.876163 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -84.126 flat angles C4'-P-C4' energy: -94.580 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -139.497 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1503.372997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.372997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.391100 (E_RNA) where: Base-Base interactions energy: -1061.229 where: short stacking energy: -425.531 Base-Backbone interact. energy: -1.277 local terms energy: -443.884886 where: bonds (distance) C4'-P energy: -78.794 bonds (distance) P-C4' energy: -77.735 flat angles C4'-P-C4' energy: -97.983 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -130.661 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: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1378.087384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.087384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.545576 (E_RNA) where: Base-Base interactions energy: -953.288 where: short stacking energy: -379.318 Base-Backbone interact. energy: 0.887 local terms energy: -429.145516 where: bonds (distance) C4'-P energy: -83.670 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -93.784 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -111.041 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1235.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.116519 (E_RNA) where: Base-Base interactions energy: -856.820 where: short stacking energy: -340.175 Base-Backbone interact. energy: 1.975 local terms energy: -394.271386 where: bonds (distance) C4'-P energy: -76.463 bonds (distance) P-C4' energy: -77.754 flat angles C4'-P-C4' energy: -94.584 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: 14.015 (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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1113.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.731924 (E_RNA) where: Base-Base interactions energy: -755.446 where: short stacking energy: -307.844 Base-Backbone interact. energy: -3.020 local terms energy: -368.266685 where: bonds (distance) C4'-P energy: -89.687 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -78.398 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 13.393 (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: 371 Temperature: 1.250000 Total energy: -974.630182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.717012 (E_RNA) where: Base-Base interactions energy: -634.588 where: short stacking energy: -259.519 Base-Backbone interact. energy: -2.197 local terms energy: -348.931839 where: bonds (distance) C4'-P energy: -74.975 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -85.210 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -819.368872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.368872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329452 (E_RNA) where: Base-Base interactions energy: -525.431 where: short stacking energy: -220.103 Base-Backbone interact. energy: -1.359 local terms energy: -296.539819 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -39.656 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -773.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.268134 (E_RNA) where: Base-Base interactions energy: -506.003 where: short stacking energy: -189.334 Base-Backbone interact. energy: 5.921 local terms energy: -280.186188 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -83.074 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1601.434931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.434931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.664807 (E_RNA) where: Base-Base interactions energy: -1097.080 where: short stacking energy: -464.425 Base-Backbone interact. energy: -1.402 local terms energy: -511.183006 where: bonds (distance) C4'-P energy: -89.358 bonds (distance) P-C4' energy: -92.354 flat angles C4'-P-C4' energy: -113.798 flat angles P-C4'-P energy: -70.486 tors. eta vs tors. theta energy: -145.187 Dist. restrs. and SS energy: 8.230 (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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1545.564665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.564665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.718036 (E_RNA) where: Base-Base interactions energy: -1071.720 where: short stacking energy: -431.450 Base-Backbone interact. energy: -0.986 local terms energy: -481.012470 where: bonds (distance) C4'-P energy: -87.891 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -89.861 flat angles P-C4'-P energy: -70.773 tors. eta vs tors. theta energy: -135.874 Dist. restrs. and SS energy: 8.153 (S_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: 372 Temperature: 1.000000 Total energy: -1533.051194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.051194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.591209 (E_RNA) where: Base-Base interactions energy: -1073.889 where: short stacking energy: -438.095 Base-Backbone interact. energy: -2.446 local terms energy: -460.256231 where: bonds (distance) C4'-P energy: -81.329 bonds (distance) P-C4' energy: -86.787 flat angles C4'-P-C4' energy: -95.174 flat angles P-C4'-P energy: -72.598 tors. eta vs tors. theta energy: -124.367 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1508.007617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.007617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.876379 (E_RNA) where: Base-Base interactions energy: -1034.925 where: short stacking energy: -441.235 Base-Backbone interact. energy: -1.286 local terms energy: -475.665028 where: bonds (distance) C4'-P energy: -81.387 bonds (distance) P-C4' energy: -89.640 flat angles C4'-P-C4' energy: -104.595 flat angles P-C4'-P energy: -58.917 tors. eta vs tors. theta energy: -141.126 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1355.425177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.425177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.799926 (E_RNA) where: Base-Base interactions energy: -951.325 where: short stacking energy: -367.076 Base-Backbone interact. energy: -1.660 local terms energy: -404.815616 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -76.234 flat angles C4'-P-C4' energy: -99.709 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -105.668 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1286.043127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.043127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.712034 (E_RNA) where: Base-Base interactions energy: -879.796 where: short stacking energy: -354.536 Base-Backbone interact. energy: -2.596 local terms energy: -415.319709 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -83.807 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -108.785 Dist. restrs. and SS energy: 11.669 (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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1074.841811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.841811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.045907 (E_RNA) where: Base-Base interactions energy: -737.544 where: short stacking energy: -293.232 Base-Backbone interact. energy: -2.667 local terms energy: -339.834319 where: bonds (distance) C4'-P energy: -80.216 bonds (distance) P-C4' energy: -79.678 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -917.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.848021 (E_RNA) where: Base-Base interactions energy: -608.100 where: short stacking energy: -251.343 Base-Backbone interact. energy: -1.995 local terms energy: -314.752807 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -80.483 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -886.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.250581 (E_RNA) where: Base-Base interactions energy: -599.583 where: short stacking energy: -243.263 Base-Backbone interact. energy: -0.546 local terms energy: -288.121168 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -40.516 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -769.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.579050 (E_RNA) where: Base-Base interactions energy: -499.955 where: short stacking energy: -224.201 Base-Backbone interact. energy: 1.161 local terms energy: -273.785457 where: bonds (distance) C4'-P energy: -70.170 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -43.837 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1580.473637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.473637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.504415 (E_RNA) where: Base-Base interactions energy: -1068.613 where: short stacking energy: -477.598 Base-Backbone interact. energy: -1.810 local terms energy: -516.081713 where: bonds (distance) C4'-P energy: -93.681 bonds (distance) P-C4' energy: -98.773 flat angles C4'-P-C4' energy: -116.615 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -146.243 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1554.494978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.494978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.802817 (E_RNA) where: Base-Base interactions energy: -1086.806 where: short stacking energy: -459.126 Base-Backbone interact. energy: -4.616 local terms energy: -470.380699 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -88.441 flat angles C4'-P-C4' energy: -99.295 flat angles P-C4'-P energy: -67.492 tors. eta vs tors. theta energy: -136.443 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1534.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.693156 (E_RNA) where: Base-Base interactions energy: -1060.113 where: short stacking energy: -445.237 Base-Backbone interact. energy: -2.415 local terms energy: -474.164891 where: bonds (distance) C4'-P energy: -88.659 bonds (distance) P-C4' energy: -85.488 flat angles C4'-P-C4' energy: -106.009 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -129.697 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1480.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.770371 (E_RNA) where: Base-Base interactions energy: -1033.712 where: short stacking energy: -439.026 Base-Backbone interact. energy: 3.462 local terms energy: -456.520611 where: bonds (distance) C4'-P energy: -87.688 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -134.201 Dist. restrs. and SS energy: 5.891 (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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1355.609677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.609677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.405614 (E_RNA) where: Base-Base interactions energy: -976.288 where: short stacking energy: -393.314 Base-Backbone interact. energy: -0.898 local terms energy: -383.218817 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -79.251 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -104.866 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1231.225684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.225684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.259878 (E_RNA) where: Base-Base interactions energy: -853.644 where: short stacking energy: -332.742 Base-Backbone interact. energy: 2.540 local terms energy: -392.155860 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -86.327 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1091.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.028764 (E_RNA) where: Base-Base interactions energy: -722.003 where: short stacking energy: -292.410 Base-Backbone interact. energy: -0.100 local terms energy: -383.925914 where: bonds (distance) C4'-P energy: -92.581 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -85.193 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: 14.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -896.565516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.565516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.368159 (E_RNA) where: Base-Base interactions energy: -563.237 where: short stacking energy: -226.376 Base-Backbone interact. energy: -2.189 local terms energy: -333.942869 where: bonds (distance) C4'-P energy: -81.039 bonds (distance) P-C4' energy: -79.144 flat angles C4'-P-C4' energy: -77.820 flat angles P-C4'-P energy: -59.391 tors. eta vs tors. theta energy: -36.549 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -906.238786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.238786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.627150 (E_RNA) where: Base-Base interactions energy: -592.714 where: short stacking energy: -247.023 Base-Backbone interact. energy: -3.717 local terms energy: -323.196654 where: bonds (distance) C4'-P energy: -92.146 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 13.388 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -793.912715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.912715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.407933 (E_RNA) where: Base-Base interactions energy: -514.189 where: short stacking energy: -216.587 Base-Backbone interact. energy: -1.279 local terms energy: -285.940516 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -78.226 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 7.495 (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: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1589.540087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.540087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.578793 (E_RNA) where: Base-Base interactions energy: -1076.924 where: short stacking energy: -439.374 Base-Backbone interact. energy: -4.850 local terms energy: -513.803921 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -94.765 flat angles C4'-P-C4' energy: -109.399 flat angles P-C4'-P energy: -72.457 tors. eta vs tors. theta energy: -145.126 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1562.837096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.837096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.737506 (E_RNA) where: Base-Base interactions energy: -1109.266 where: short stacking energy: -455.590 Base-Backbone interact. energy: -0.873 local terms energy: -462.598456 where: bonds (distance) C4'-P energy: -87.615 bonds (distance) P-C4' energy: -88.055 flat angles C4'-P-C4' energy: -95.705 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -134.387 Dist. restrs. and SS energy: 9.900 (S_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: 374 Temperature: 1.000000 Total energy: -1539.228459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.228459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.404740 (E_RNA) where: Base-Base interactions energy: -1088.504 where: short stacking energy: -444.829 Base-Backbone interact. energy: -1.666 local terms energy: -453.234689 where: bonds (distance) C4'-P energy: -72.554 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -103.693 flat angles P-C4'-P energy: -71.597 tors. eta vs tors. theta energy: -134.596 Dist. restrs. and SS energy: 4.176 (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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1462.527519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.527519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.633685 (E_RNA) where: Base-Base interactions energy: -996.646 where: short stacking energy: -411.907 Base-Backbone interact. energy: -3.028 local terms energy: -467.959891 where: bonds (distance) C4'-P energy: -91.199 bonds (distance) P-C4' energy: -76.782 flat angles C4'-P-C4' energy: -97.138 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -135.085 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1391.240812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.240812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.688167 (E_RNA) where: Base-Base interactions energy: -966.803 where: short stacking energy: -403.883 Base-Backbone interact. energy: -0.206 local terms energy: -428.679098 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -81.584 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -70.572 tors. eta vs tors. theta energy: -106.006 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1167.341393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.341393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.860198 (E_RNA) where: Base-Base interactions energy: -778.879 where: short stacking energy: -325.864 Base-Backbone interact. energy: 2.549 local terms energy: -409.530007 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -88.076 flat angles P-C4'-P energy: -58.783 tors. eta vs tors. theta energy: -92.902 Dist. restrs. and SS energy: 18.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1080.304380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.304380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.732672 (E_RNA) where: Base-Base interactions energy: -733.272 where: short stacking energy: -303.814 Base-Backbone interact. energy: -0.007 local terms energy: -360.454083 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -76.938 flat angles C4'-P-C4' energy: -93.565 flat angles P-C4'-P energy: -48.262 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 13.428 (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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -936.749577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.316807 (E_RNA) where: Base-Base interactions energy: -596.354 where: short stacking energy: -265.024 Base-Backbone interact. energy: -3.904 local terms energy: -343.058268 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -82.326 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -836.779396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.171033 (E_RNA) where: Base-Base interactions energy: -521.860 where: short stacking energy: -243.962 Base-Backbone interact. energy: -1.044 local terms energy: -318.267189 where: bonds (distance) C4'-P energy: -68.060 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -87.686 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -57.211 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: 374 Temperature: 1.350000 Total energy: -857.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.259440 (E_RNA) where: Base-Base interactions energy: -564.129 where: short stacking energy: -219.875 Base-Backbone interact. energy: 5.691 local terms energy: -305.821574 where: bonds (distance) C4'-P energy: -69.019 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -46.766 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1599.001270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.001270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.414094 (E_RNA) where: Base-Base interactions energy: -1087.021 where: short stacking energy: -459.485 Base-Backbone interact. energy: -0.806 local terms energy: -517.586826 where: bonds (distance) C4'-P energy: -96.968 bonds (distance) P-C4' energy: -100.596 flat angles C4'-P-C4' energy: -103.314 flat angles P-C4'-P energy: -73.205 tors. eta vs tors. theta energy: -143.504 Dist. restrs. and SS energy: 6.413 (S_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: 375 Temperature: 0.950000 Total energy: -1574.341996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.341996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.871698 (E_RNA) where: Base-Base interactions energy: -1096.336 where: short stacking energy: -438.816 Base-Backbone interact. energy: -0.934 local terms energy: -479.602301 where: bonds (distance) C4'-P energy: -82.955 bonds (distance) P-C4' energy: -88.223 flat angles C4'-P-C4' energy: -105.175 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -138.039 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: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1516.894300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.894300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.880459 (E_RNA) where: Base-Base interactions energy: -1080.411 where: short stacking energy: -451.073 Base-Backbone interact. energy: -3.325 local terms energy: -440.144907 where: bonds (distance) C4'-P energy: -86.281 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -98.717 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -129.384 Dist. restrs. and SS energy: 6.986 (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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1441.090810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.090810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.838887 (E_RNA) where: Base-Base interactions energy: -1011.364 where: short stacking energy: -427.265 Base-Backbone interact. energy: -0.856 local terms energy: -431.619606 where: bonds (distance) C4'-P energy: -87.862 bonds (distance) P-C4' energy: -76.477 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -126.077 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1375.395535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.395535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.876794 (E_RNA) where: Base-Base interactions energy: -963.930 where: short stacking energy: -396.592 Base-Backbone interact. energy: -0.609 local terms energy: -415.338166 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -102.255 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1199.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.610153 (E_RNA) where: Base-Base interactions energy: -833.957 where: short stacking energy: -334.496 Base-Backbone interact. energy: -1.912 local terms energy: -372.741776 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -81.229 flat angles C4'-P-C4' energy: -74.579 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -94.962 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1038.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.885970 (E_RNA) where: Base-Base interactions energy: -711.843 where: short stacking energy: -284.086 Base-Backbone interact. energy: -2.966 local terms energy: -334.076971 where: bonds (distance) C4'-P energy: -77.700 bonds (distance) P-C4' energy: -70.888 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -969.889940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.889940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.731801 (E_RNA) where: Base-Base interactions energy: -664.035 where: short stacking energy: -304.377 Base-Backbone interact. energy: -3.338 local terms energy: -305.359305 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -62.605 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -822.513582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.513582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.388995 (E_RNA) where: Base-Base interactions energy: -520.520 where: short stacking energy: -233.680 Base-Backbone interact. energy: 5.864 local terms energy: -313.732875 where: bonds (distance) C4'-P energy: -62.688 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 5.875 (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: 375 Temperature: 1.350000 Total energy: -858.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.543502 (E_RNA) where: Base-Base interactions energy: -582.965 where: short stacking energy: -228.348 Base-Backbone interact. energy: -2.391 local terms energy: -287.187008 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -72.527 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 13.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1606.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.777595 (E_RNA) where: Base-Base interactions energy: -1111.657 where: short stacking energy: -463.598 Base-Backbone interact. energy: -0.239 local terms energy: -501.881607 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -91.800 flat angles C4'-P-C4' energy: -96.976 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -145.267 Dist. restrs. and SS energy: 7.189 (S_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: 376 Temperature: 0.950000 Total energy: -1590.162197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.898151 (E_RNA) where: Base-Base interactions energy: -1094.988 where: short stacking energy: -427.454 Base-Backbone interact. energy: -0.960 local terms energy: -496.950658 where: bonds (distance) C4'-P energy: -96.226 bonds (distance) P-C4' energy: -100.921 flat angles C4'-P-C4' energy: -97.698 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -127.752 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1523.834396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.834396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.666718 (E_RNA) where: Base-Base interactions energy: -1077.588 where: short stacking energy: -448.877 Base-Backbone interact. energy: -0.886 local terms energy: -450.192608 where: bonds (distance) C4'-P energy: -86.326 bonds (distance) P-C4' energy: -78.210 flat angles C4'-P-C4' energy: -91.229 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -138.606 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1457.838788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.838788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.504460 (E_RNA) where: Base-Base interactions energy: -1010.078 where: short stacking energy: -420.968 Base-Backbone interact. energy: 0.017 local terms energy: -449.443338 where: bonds (distance) C4'-P energy: -78.877 bonds (distance) P-C4' energy: -96.301 flat angles C4'-P-C4' energy: -94.943 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -122.016 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1409.292258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.292258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.624746 (E_RNA) where: Base-Base interactions energy: -962.691 where: short stacking energy: -393.869 Base-Backbone interact. energy: -1.573 local terms energy: -449.360288 where: bonds (distance) C4'-P energy: -84.333 bonds (distance) P-C4' energy: -91.858 flat angles C4'-P-C4' energy: -99.423 flat angles P-C4'-P energy: -60.580 tors. eta vs tors. theta energy: -113.166 Dist. restrs. and SS energy: 4.332 (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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1265.385064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.385064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.849108 (E_RNA) where: Base-Base interactions energy: -901.633 where: short stacking energy: -391.386 Base-Backbone interact. energy: -0.345 local terms energy: -374.870865 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -117.557 Dist. restrs. and SS energy: 11.464 (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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1026.812996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.812608 (E_RNA) where: Base-Base interactions energy: -683.955 where: short stacking energy: -270.830 Base-Backbone interact. energy: -0.013 local terms energy: -354.845086 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -84.986 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1012.211989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.211989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.372162 (E_RNA) where: Base-Base interactions energy: -686.353 where: short stacking energy: -263.097 Base-Backbone interact. energy: 0.531 local terms energy: -332.549994 where: bonds (distance) C4'-P energy: -85.552 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -82.663 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 6.160 (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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -885.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.972402 (E_RNA) where: Base-Base interactions energy: -573.005 where: short stacking energy: -228.518 Base-Backbone interact. energy: -1.436 local terms energy: -317.531522 where: bonds (distance) C4'-P energy: -80.015 bonds (distance) P-C4' energy: -79.888 flat angles C4'-P-C4' energy: -81.435 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -880.998845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.080119 (E_RNA) where: Base-Base interactions energy: -605.416 where: short stacking energy: -245.338 Base-Backbone interact. energy: 2.840 local terms energy: -282.504107 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -38.850 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1613.712903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.712903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.846445 (E_RNA) where: Base-Base interactions energy: -1114.985 where: short stacking energy: -492.748 Base-Backbone interact. energy: -5.521 local terms energy: -499.340878 where: bonds (distance) C4'-P energy: -89.427 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -92.031 flat angles P-C4'-P energy: -76.396 tors. eta vs tors. theta energy: -145.592 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1575.730222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.730222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.153949 (E_RNA) where: Base-Base interactions energy: -1118.285 where: short stacking energy: -455.092 Base-Backbone interact. energy: -3.163 local terms energy: -455.706675 where: bonds (distance) C4'-P energy: -86.092 bonds (distance) P-C4' energy: -73.717 flat angles C4'-P-C4' energy: -101.845 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -127.445 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1520.611085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.611085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.880904 (E_RNA) where: Base-Base interactions energy: -1065.758 where: short stacking energy: -445.945 Base-Backbone interact. energy: -0.853 local terms energy: -461.269858 where: bonds (distance) C4'-P energy: -86.500 bonds (distance) P-C4' energy: -81.834 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -138.623 Dist. restrs. and SS energy: 7.270 (S_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: 377 Temperature: 1.050000 Total energy: -1466.984691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.984691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.514600 (E_RNA) where: Base-Base interactions energy: -996.574 where: short stacking energy: -411.658 Base-Backbone interact. energy: -1.299 local terms energy: -471.642048 where: bonds (distance) C4'-P energy: -92.093 bonds (distance) P-C4' energy: -87.508 flat angles C4'-P-C4' energy: -99.469 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -131.176 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1366.405433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.405433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.844250 (E_RNA) where: Base-Base interactions energy: -941.535 where: short stacking energy: -381.659 Base-Backbone interact. energy: -2.873 local terms energy: -424.436056 where: bonds (distance) C4'-P energy: -84.779 bonds (distance) P-C4' energy: -87.342 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -111.318 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1242.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.252084 (E_RNA) where: Base-Base interactions energy: -849.141 where: short stacking energy: -336.416 Base-Backbone interact. energy: -1.151 local terms energy: -403.960564 where: bonds (distance) C4'-P energy: -81.635 bonds (distance) P-C4' energy: -80.182 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -95.645 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1098.456292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.456292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.673466 (E_RNA) where: Base-Base interactions energy: -715.337 where: short stacking energy: -291.278 Base-Backbone interact. energy: -1.715 local terms energy: -395.622433 where: bonds (distance) C4'-P energy: -73.196 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -55.906 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: 14.217 (S_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: 377 Temperature: 1.250000 Total energy: -971.259880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.259880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.965343 (E_RNA) where: Base-Base interactions energy: -651.066 where: short stacking energy: -263.562 Base-Backbone interact. energy: 0.399 local terms energy: -324.297699 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -77.690 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -52.839 tors. eta vs tors. theta energy: -54.614 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -882.146536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.146536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.996656 (E_RNA) where: Base-Base interactions energy: -571.103 where: short stacking energy: -250.688 Base-Backbone interact. energy: -2.667 local terms energy: -316.226260 where: bonds (distance) C4'-P energy: -71.264 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -921.858102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.858102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.233148 (E_RNA) where: Base-Base interactions energy: -608.652 where: short stacking energy: -239.638 Base-Backbone interact. energy: 2.111 local terms energy: -320.692111 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -86.252 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -57.908 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1610.867386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.530935 (E_RNA) where: Base-Base interactions energy: -1116.267 where: short stacking energy: -472.393 Base-Backbone interact. energy: -1.577 local terms energy: -495.686835 where: bonds (distance) C4'-P energy: -91.477 bonds (distance) P-C4' energy: -90.665 flat angles C4'-P-C4' energy: -107.922 flat angles P-C4'-P energy: -68.697 tors. eta vs tors. theta energy: -136.926 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1557.640907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.640907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.022254 (E_RNA) where: Base-Base interactions energy: -1078.912 where: short stacking energy: -465.089 Base-Backbone interact. energy: 2.525 local terms energy: -487.635758 where: bonds (distance) C4'-P energy: -89.220 bonds (distance) P-C4' energy: -89.595 flat angles C4'-P-C4' energy: -98.415 flat angles P-C4'-P energy: -65.567 tors. eta vs tors. theta energy: -144.839 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1519.255184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.255184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.713068 (E_RNA) where: Base-Base interactions energy: -1075.736 where: short stacking energy: -432.021 Base-Backbone interact. energy: -0.783 local terms energy: -450.194619 where: bonds (distance) C4'-P energy: -94.824 bonds (distance) P-C4' energy: -71.698 flat angles C4'-P-C4' energy: -88.346 flat angles P-C4'-P energy: -65.648 tors. eta vs tors. theta energy: -129.678 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1453.338296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.338296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.433225 (E_RNA) where: Base-Base interactions energy: -987.344 where: short stacking energy: -398.003 Base-Backbone interact. energy: -3.378 local terms energy: -467.710908 where: bonds (distance) C4'-P energy: -84.604 bonds (distance) P-C4' energy: -85.102 flat angles C4'-P-C4' energy: -104.337 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -131.193 Dist. restrs. and SS energy: 5.095 (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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1376.714367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.714367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.753886 (E_RNA) where: Base-Base interactions energy: -954.366 where: short stacking energy: -383.031 Base-Backbone interact. energy: -2.293 local terms energy: -424.093970 where: bonds (distance) C4'-P energy: -73.221 bonds (distance) P-C4' energy: -79.606 flat angles C4'-P-C4' energy: -91.166 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -116.069 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1244.620523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.620523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.637001 (E_RNA) where: Base-Base interactions energy: -874.544 where: short stacking energy: -347.138 Base-Backbone interact. energy: -2.471 local terms energy: -383.621967 where: bonds (distance) C4'-P energy: -74.884 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -78.280 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -106.629 Dist. restrs. and SS energy: 16.016 (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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1043.213475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.213475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.719727 (E_RNA) where: Base-Base interactions energy: -717.632 where: short stacking energy: -297.785 Base-Backbone interact. energy: 3.740 local terms energy: -338.827420 where: bonds (distance) C4'-P energy: -82.951 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -76.842 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -946.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.880171 (E_RNA) where: Base-Base interactions energy: -625.001 where: short stacking energy: -254.970 Base-Backbone interact. energy: -0.134 local terms energy: -325.745189 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -82.267 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -54.223 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -934.186433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.186433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.095796 (E_RNA) where: Base-Base interactions energy: -636.608 where: short stacking energy: -263.807 Base-Backbone interact. energy: -0.942 local terms energy: -305.546175 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 8.909 (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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -841.592124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.592124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.443458 (E_RNA) where: Base-Base interactions energy: -572.718 where: short stacking energy: -251.747 Base-Backbone interact. energy: 2.881 local terms energy: -280.606863 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1605.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.913495 (E_RNA) where: Base-Base interactions energy: -1131.635 where: short stacking energy: -468.292 Base-Backbone interact. energy: -0.211 local terms energy: -476.067839 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -98.882 flat angles P-C4'-P energy: -66.312 tors. eta vs tors. theta energy: -142.769 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1562.564655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.564655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.047608 (E_RNA) where: Base-Base interactions energy: -1069.439 where: short stacking energy: -436.408 Base-Backbone interact. energy: -4.114 local terms energy: -497.494970 where: bonds (distance) C4'-P energy: -88.740 bonds (distance) P-C4' energy: -101.183 flat angles C4'-P-C4' energy: -100.687 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -137.689 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1539.666534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.666534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.045728 (E_RNA) where: Base-Base interactions energy: -1061.864 where: short stacking energy: -450.528 Base-Backbone interact. energy: -0.116 local terms energy: -484.066150 where: bonds (distance) C4'-P energy: -82.361 bonds (distance) P-C4' energy: -97.091 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -70.841 tors. eta vs tors. theta energy: -138.610 Dist. restrs. and SS energy: 6.379 (S_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: 379 Temperature: 1.050000 Total energy: -1411.490078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.490078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.927379 (E_RNA) where: Base-Base interactions energy: -971.481 where: short stacking energy: -393.541 Base-Backbone interact. energy: 0.218 local terms energy: -442.664182 where: bonds (distance) C4'-P energy: -84.932 bonds (distance) P-C4' energy: -95.264 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -122.265 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1406.385667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.385667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.374137 (E_RNA) where: Base-Base interactions energy: -946.716 where: short stacking energy: -397.554 Base-Backbone interact. energy: 1.531 local terms energy: -466.189185 where: bonds (distance) C4'-P energy: -86.561 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -102.058 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -130.110 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1223.424897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.424897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.240267 (E_RNA) where: Base-Base interactions energy: -843.680 where: short stacking energy: -350.459 Base-Backbone interact. energy: 0.518 local terms energy: -391.077320 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -98.314 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: 10.815 (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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1040.201186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.201186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.555676 (E_RNA) where: Base-Base interactions energy: -714.274 where: short stacking energy: -297.932 Base-Backbone interact. energy: -1.836 local terms energy: -337.444913 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -74.095 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -990.796990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.796990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.480318 (E_RNA) where: Base-Base interactions energy: -648.245 where: short stacking energy: -263.713 Base-Backbone interact. energy: -0.818 local terms energy: -347.416750 where: bonds (distance) C4'-P energy: -71.706 bonds (distance) P-C4' energy: -85.579 flat angles C4'-P-C4' energy: -80.066 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -869.487978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.487978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.244040 (E_RNA) where: Base-Base interactions energy: -586.213 where: short stacking energy: -249.022 Base-Backbone interact. energy: 2.504 local terms energy: -289.534870 where: bonds (distance) C4'-P energy: -75.424 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 3.756 (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: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -732.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.052226 (E_RNA) where: Base-Base interactions energy: -472.524 where: short stacking energy: -197.727 Base-Backbone interact. energy: -1.704 local terms energy: -272.824427 where: bonds (distance) C4'-P energy: -71.290 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -64.808 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1610.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.691870 (E_RNA) where: Base-Base interactions energy: -1121.179 where: short stacking energy: -444.492 Base-Backbone interact. energy: 3.029 local terms energy: -494.541607 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -103.920 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -141.917 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1557.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.651952 (E_RNA) where: Base-Base interactions energy: -1090.980 where: short stacking energy: -443.046 Base-Backbone interact. energy: -5.738 local terms energy: -466.933417 where: bonds (distance) C4'-P energy: -83.761 bonds (distance) P-C4' energy: -86.206 flat angles C4'-P-C4' energy: -94.774 flat angles P-C4'-P energy: -67.312 tors. eta vs tors. theta energy: -134.880 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1555.841550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.470772 (E_RNA) where: Base-Base interactions energy: -1074.044 where: short stacking energy: -458.651 Base-Backbone interact. energy: 6.248 local terms energy: -494.674459 where: bonds (distance) C4'-P energy: -89.398 bonds (distance) P-C4' energy: -83.891 flat angles C4'-P-C4' energy: -110.020 flat angles P-C4'-P energy: -63.878 tors. eta vs tors. theta energy: -147.487 Dist. restrs. and SS energy: 6.629 (S_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: 380 Temperature: 1.050000 Total energy: -1426.217628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.819587 (E_RNA) where: Base-Base interactions energy: -991.454 where: short stacking energy: -383.872 Base-Backbone interact. energy: -3.601 local terms energy: -435.764337 where: bonds (distance) C4'-P energy: -85.271 bonds (distance) P-C4' energy: -91.754 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -68.150 tors. eta vs tors. theta energy: -102.270 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1356.073727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.073727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.654785 (E_RNA) where: Base-Base interactions energy: -924.802 where: short stacking energy: -364.274 Base-Backbone interact. energy: -2.037 local terms energy: -436.815031 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -86.029 flat angles C4'-P-C4' energy: -91.050 flat angles P-C4'-P energy: -58.333 tors. eta vs tors. theta energy: -118.163 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1247.271363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.271363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.002007 (E_RNA) where: Base-Base interactions energy: -860.157 where: short stacking energy: -342.059 Base-Backbone interact. energy: -3.561 local terms energy: -398.283369 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -88.593 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -92.470 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1001.418824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.418824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.399033 (E_RNA) where: Base-Base interactions energy: -670.772 where: short stacking energy: -288.119 Base-Backbone interact. energy: 0.722 local terms energy: -345.348996 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -85.421 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 13.980 (S_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: 380 Temperature: 1.250000 Total energy: -1076.647396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.062010 (E_RNA) where: Base-Base interactions energy: -722.773 where: short stacking energy: -304.876 Base-Backbone interact. energy: -0.020 local terms energy: -357.269090 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -80.824 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -889.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.222654 (E_RNA) where: Base-Base interactions energy: -602.227 where: short stacking energy: -245.134 Base-Backbone interact. energy: -1.087 local terms energy: -288.908987 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -79.794 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -710.516131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.516131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.552983 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -211.890 Base-Backbone interact. energy: 1.665 local terms energy: -272.536131 where: bonds (distance) C4'-P energy: -74.788 bonds (distance) P-C4' energy: -75.224 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 15.037 (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: 381 Temperature: 0.900000 Total energy: -1594.160566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.160566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.553200 (E_RNA) where: Base-Base interactions energy: -1115.752 where: short stacking energy: -462.443 Base-Backbone interact. energy: -2.550 local terms energy: -477.251096 where: bonds (distance) C4'-P energy: -82.363 bonds (distance) P-C4' energy: -82.021 flat angles C4'-P-C4' energy: -104.303 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -135.419 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1567.331903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.449794 (E_RNA) where: Base-Base interactions energy: -1083.094 where: short stacking energy: -436.125 Base-Backbone interact. energy: -0.240 local terms energy: -491.115916 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -88.664 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -147.601 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1556.402386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.406365 (E_RNA) where: Base-Base interactions energy: -1058.711 where: short stacking energy: -459.785 Base-Backbone interact. energy: -2.147 local terms energy: -502.547807 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -87.184 flat angles C4'-P-C4' energy: -106.116 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -148.122 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1437.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.354418 (E_RNA) where: Base-Base interactions energy: -982.795 where: short stacking energy: -388.088 Base-Backbone interact. energy: -1.839 local terms energy: -455.720551 where: bonds (distance) C4'-P energy: -84.910 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -103.383 flat angles P-C4'-P energy: -73.589 tors. eta vs tors. theta energy: -109.101 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1373.574409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.574409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.462442 (E_RNA) where: Base-Base interactions energy: -960.580 where: short stacking energy: -378.939 Base-Backbone interact. energy: -1.159 local terms energy: -420.723572 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -96.268 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -118.535 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1192.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.950426 (E_RNA) where: Base-Base interactions energy: -815.235 where: short stacking energy: -341.148 Base-Backbone interact. energy: -0.825 local terms energy: -397.890984 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -76.999 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -100.433 Dist. restrs. and SS energy: 21.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1044.066360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.066360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.848196 (E_RNA) where: Base-Base interactions energy: -708.528 where: short stacking energy: -291.944 Base-Backbone interact. energy: 1.168 local terms energy: -350.488021 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -84.131 flat angles C4'-P-C4' energy: -82.617 flat angles P-C4'-P energy: -51.227 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1011.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.872912 (E_RNA) where: Base-Base interactions energy: -709.123 where: short stacking energy: -275.356 Base-Backbone interact. energy: 3.205 local terms energy: -313.955316 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -82.943 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -817.462067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.585318 (E_RNA) where: Base-Base interactions energy: -542.153 where: short stacking energy: -237.972 Base-Backbone interact. energy: 2.350 local terms energy: -280.782510 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -63.782 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -31.519 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -738.841486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.841486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.067322 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -176.774 Base-Backbone interact. energy: 0.645 local terms energy: -306.039715 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -83.514 flat angles C4'-P-C4' energy: -82.250 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 9.226 (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: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1608.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.028073 (E_RNA) where: Base-Base interactions energy: -1117.644 where: short stacking energy: -467.458 Base-Backbone interact. energy: -2.510 local terms energy: -489.873585 where: bonds (distance) C4'-P energy: -87.398 bonds (distance) P-C4' energy: -89.033 flat angles C4'-P-C4' energy: -103.391 flat angles P-C4'-P energy: -81.416 tors. eta vs tors. theta energy: -128.636 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1553.475552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.475552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.431699 (E_RNA) where: Base-Base interactions energy: -1079.614 where: short stacking energy: -430.002 Base-Backbone interact. energy: -1.390 local terms energy: -479.427824 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -83.776 flat angles C4'-P-C4' energy: -98.040 flat angles P-C4'-P energy: -65.881 tors. eta vs tors. theta energy: -131.011 Dist. restrs. and SS energy: 6.956 (S_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: 382 Temperature: 1.000000 Total energy: -1535.175226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.175226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.668748 (E_RNA) where: Base-Base interactions energy: -1057.461 where: short stacking energy: -446.252 Base-Backbone interact. energy: -0.149 local terms energy: -485.058757 where: bonds (distance) C4'-P energy: -80.461 bonds (distance) P-C4' energy: -84.644 flat angles C4'-P-C4' energy: -103.055 flat angles P-C4'-P energy: -75.825 tors. eta vs tors. theta energy: -141.073 Dist. restrs. and SS energy: 7.494 (S_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: 382 Temperature: 1.050000 Total energy: -1447.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.832332 (E_RNA) where: Base-Base interactions energy: -1033.099 where: short stacking energy: -401.385 Base-Backbone interact. energy: 1.081 local terms energy: -419.814576 where: bonds (distance) C4'-P energy: -65.390 bonds (distance) P-C4' energy: -85.749 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -59.664 tors. eta vs tors. theta energy: -116.869 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1355.852155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.852155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.959088 (E_RNA) where: Base-Base interactions energy: -946.346 where: short stacking energy: -405.551 Base-Backbone interact. energy: 0.567 local terms energy: -414.180718 where: bonds (distance) C4'-P energy: -82.188 bonds (distance) P-C4' energy: -83.806 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -109.373 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1213.036870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.036870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.954746 (E_RNA) where: Base-Base interactions energy: -848.909 where: short stacking energy: -347.322 Base-Backbone interact. energy: -0.771 local terms energy: -376.275657 where: bonds (distance) C4'-P energy: -84.932 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -81.504 flat angles P-C4'-P energy: -54.430 tors. eta vs tors. theta energy: -98.185 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1017.618321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.618321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.808010 (E_RNA) where: Base-Base interactions energy: -689.734 where: short stacking energy: -273.232 Base-Backbone interact. energy: -0.227 local terms energy: -339.846642 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -79.107 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 12.190 (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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -991.760557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.760557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.967160 (E_RNA) where: Base-Base interactions energy: -638.342 where: short stacking energy: -281.758 Base-Backbone interact. energy: -3.865 local terms energy: -355.759880 where: bonds (distance) C4'-P energy: -74.240 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -56.281 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -817.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.229522 (E_RNA) where: Base-Base interactions energy: -498.825 where: short stacking energy: -226.430 Base-Backbone interact. energy: -0.284 local terms energy: -327.120685 where: bonds (distance) C4'-P energy: -77.068 bonds (distance) P-C4' energy: -81.888 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -47.062 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -721.569239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.569239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.791486 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -199.357 Base-Backbone interact. energy: -0.495 local terms energy: -274.531231 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 16.222 (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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1595.353422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.353422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.433407 (E_RNA) where: Base-Base interactions energy: -1110.458 where: short stacking energy: -434.225 Base-Backbone interact. energy: 0.283 local terms energy: -487.258511 where: bonds (distance) C4'-P energy: -97.301 bonds (distance) P-C4' energy: -97.780 flat angles C4'-P-C4' energy: -103.430 flat angles P-C4'-P energy: -67.698 tors. eta vs tors. theta energy: -121.050 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1533.510530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.510530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.444990 (E_RNA) where: Base-Base interactions energy: -1069.970 where: short stacking energy: -428.623 Base-Backbone interact. energy: -2.411 local terms energy: -468.063789 where: bonds (distance) C4'-P energy: -88.253 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -97.804 flat angles P-C4'-P energy: -71.164 tors. eta vs tors. theta energy: -128.316 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1530.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.535420 (E_RNA) where: Base-Base interactions energy: -1056.037 where: short stacking energy: -460.152 Base-Backbone interact. energy: 0.653 local terms energy: -481.151744 where: bonds (distance) C4'-P energy: -95.629 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -101.657 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -132.543 Dist. restrs. and SS energy: 5.802 (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: 383 Temperature: 1.050000 Total energy: -1414.115015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.115015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.916782 (E_RNA) where: Base-Base interactions energy: -988.917 where: short stacking energy: -388.481 Base-Backbone interact. energy: -2.282 local terms energy: -425.717728 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -93.967 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -120.502 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1379.098102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.283676 (E_RNA) where: Base-Base interactions energy: -949.533 where: short stacking energy: -405.829 Base-Backbone interact. energy: -0.456 local terms energy: -437.295313 where: bonds (distance) C4'-P energy: -75.725 bonds (distance) P-C4' energy: -85.651 flat angles C4'-P-C4' energy: -94.797 flat angles P-C4'-P energy: -65.774 tors. eta vs tors. theta energy: -115.349 Dist. restrs. and SS energy: 8.186 (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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1230.377747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.377747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.143001 (E_RNA) where: Base-Base interactions energy: -851.252 where: short stacking energy: -350.242 Base-Backbone interact. energy: -0.205 local terms energy: -389.686716 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -76.364 flat angles C4'-P-C4' energy: -79.059 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -103.760 Dist. restrs. and SS energy: 10.765 (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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1057.061189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.010263 (E_RNA) where: Base-Base interactions energy: -733.773 where: short stacking energy: -292.719 Base-Backbone interact. energy: 2.551 local terms energy: -333.787880 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -81.707 flat angles C4'-P-C4' energy: -81.482 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1061.813487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.813487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.740980 (E_RNA) where: Base-Base interactions energy: -732.046 where: short stacking energy: -289.073 Base-Backbone interact. energy: -3.723 local terms energy: -329.971666 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -82.759 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -828.586888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.586888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.527622 (E_RNA) where: Base-Base interactions energy: -521.831 where: short stacking energy: -244.262 Base-Backbone interact. energy: -2.262 local terms energy: -307.434911 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -74.668 flat angles C4'-P-C4' energy: -85.188 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -44.980 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -781.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.567681 (E_RNA) where: Base-Base interactions energy: -506.306 where: short stacking energy: -204.368 Base-Backbone interact. energy: 2.977 local terms energy: -301.238455 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -80.095 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 23.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1582.125942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.125942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.259880 (E_RNA) where: Base-Base interactions energy: -1107.598 where: short stacking energy: -463.496 Base-Backbone interact. energy: -0.875 local terms energy: -474.786890 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -89.505 flat angles C4'-P-C4' energy: -95.590 flat angles P-C4'-P energy: -69.133 tors. eta vs tors. theta energy: -134.178 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1555.698175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.698175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.475589 (E_RNA) where: Base-Base interactions energy: -1085.491 where: short stacking energy: -445.930 Base-Backbone interact. energy: -2.084 local terms energy: -477.900056 where: bonds (distance) C4'-P energy: -91.394 bonds (distance) P-C4' energy: -94.693 flat angles C4'-P-C4' energy: -102.457 flat angles P-C4'-P energy: -59.773 tors. eta vs tors. theta energy: -129.583 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1539.220530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.220530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.250939 (E_RNA) where: Base-Base interactions energy: -1050.293 where: short stacking energy: -463.140 Base-Backbone interact. energy: -1.617 local terms energy: -492.340613 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -86.727 flat angles C4'-P-C4' energy: -105.138 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -137.631 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1436.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.096303 (E_RNA) where: Base-Base interactions energy: -1001.176 where: short stacking energy: -402.915 Base-Backbone interact. energy: -0.491 local terms energy: -435.429117 where: bonds (distance) C4'-P energy: -85.922 bonds (distance) P-C4' energy: -77.896 flat angles C4'-P-C4' energy: -89.528 flat angles P-C4'-P energy: -70.006 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1396.885340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.885340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.864830 (E_RNA) where: Base-Base interactions energy: -974.492 where: short stacking energy: -414.266 Base-Backbone interact. energy: -1.858 local terms energy: -430.514739 where: bonds (distance) C4'-P energy: -76.110 bonds (distance) P-C4' energy: -88.616 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -124.302 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1184.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.992023 (E_RNA) where: Base-Base interactions energy: -821.767 where: short stacking energy: -356.289 Base-Backbone interact. energy: -1.506 local terms energy: -372.718419 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -88.031 flat angles C4'-P-C4' energy: -76.831 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -101.363 Dist. restrs. and SS energy: 11.888 (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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1104.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.647208 (E_RNA) where: Base-Base interactions energy: -732.441 where: short stacking energy: -303.813 Base-Backbone interact. energy: -2.013 local terms energy: -370.193941 where: bonds (distance) C4'-P energy: -64.709 bonds (distance) P-C4' energy: -88.560 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1058.480666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.480666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.704060 (E_RNA) where: Base-Base interactions energy: -752.554 where: short stacking energy: -289.794 Base-Backbone interact. energy: 6.566 local terms energy: -334.715336 where: bonds (distance) C4'-P energy: -78.555 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -82.073 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 22.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -813.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.365071 (E_RNA) where: Base-Base interactions energy: -528.757 where: short stacking energy: -248.437 Base-Backbone interact. energy: 3.497 local terms energy: -303.105126 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -76.305 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 14.815 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -784.053162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.053162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.641447 (E_RNA) where: Base-Base interactions energy: -503.751 where: short stacking energy: -200.497 Base-Backbone interact. energy: -1.959 local terms energy: -282.931553 where: bonds (distance) C4'-P energy: -71.583 bonds (distance) P-C4' energy: -78.140 flat angles C4'-P-C4' energy: -76.691 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1579.322512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.322512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.228871 (E_RNA) where: Base-Base interactions energy: -1076.357 where: short stacking energy: -441.599 Base-Backbone interact. energy: -0.969 local terms energy: -504.902591 where: bonds (distance) C4'-P energy: -86.204 bonds (distance) P-C4' energy: -103.245 flat angles C4'-P-C4' energy: -104.755 flat angles P-C4'-P energy: -73.338 tors. eta vs tors. theta energy: -137.361 Dist. restrs. and SS energy: 2.906 (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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1555.082754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.082754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.685627 (E_RNA) where: Base-Base interactions energy: -1080.351 where: short stacking energy: -439.293 Base-Backbone interact. energy: -3.022 local terms energy: -479.312711 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -99.953 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -67.567 tors. eta vs tors. theta energy: -130.989 Dist. restrs. and SS energy: 7.603 (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: 385 Temperature: 1.000000 Total energy: -1538.049319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.049319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.456368 (E_RNA) where: Base-Base interactions energy: -1066.158 where: short stacking energy: -458.045 Base-Backbone interact. energy: 1.627 local terms energy: -480.926080 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -89.357 flat angles C4'-P-C4' energy: -97.036 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -137.055 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1462.667996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.667996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.140254 (E_RNA) where: Base-Base interactions energy: -1022.413 where: short stacking energy: -436.057 Base-Backbone interact. energy: -0.263 local terms energy: -449.464129 where: bonds (distance) C4'-P energy: -82.058 bonds (distance) P-C4' energy: -82.311 flat angles C4'-P-C4' energy: -94.079 flat angles P-C4'-P energy: -56.228 tors. eta vs tors. theta energy: -134.788 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1392.214168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.214168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.754863 (E_RNA) where: Base-Base interactions energy: -954.404 where: short stacking energy: -403.621 Base-Backbone interact. energy: -2.994 local terms energy: -439.357070 where: bonds (distance) C4'-P energy: -93.239 bonds (distance) P-C4' energy: -75.572 flat angles C4'-P-C4' energy: -95.223 flat angles P-C4'-P energy: -59.207 tors. eta vs tors. theta energy: -116.116 Dist. restrs. and SS energy: 4.541 (S_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: 385 Temperature: 1.150000 Total energy: -1188.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.283071 (E_RNA) where: Base-Base interactions energy: -816.798 where: short stacking energy: -330.562 Base-Backbone interact. energy: -3.833 local terms energy: -382.652008 where: bonds (distance) C4'-P energy: -73.234 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -88.307 flat angles P-C4'-P energy: -57.068 tors. eta vs tors. theta energy: -89.744 Dist. restrs. and SS energy: 15.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1126.158427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.158427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.143609 (E_RNA) where: Base-Base interactions energy: -747.734 where: short stacking energy: -302.100 Base-Backbone interact. energy: 4.674 local terms energy: -389.083392 where: bonds (distance) C4'-P energy: -86.165 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -101.933 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1008.259784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.259784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.366351 (E_RNA) where: Base-Base interactions energy: -703.434 where: short stacking energy: -275.723 Base-Backbone interact. energy: -1.673 local terms energy: -323.259992 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 20.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -836.223222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.223222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.614768 (E_RNA) where: Base-Base interactions energy: -558.706 where: short stacking energy: -217.817 Base-Backbone interact. energy: 2.546 local terms energy: -295.455057 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -89.920 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 15.392 (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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -761.564698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.564698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.971739 (E_RNA) where: Base-Base interactions energy: -461.922 where: short stacking energy: -189.963 Base-Backbone interact. energy: -2.204 local terms energy: -299.845993 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1597.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.351498 (E_RNA) where: Base-Base interactions energy: -1108.205 where: short stacking energy: -443.871 Base-Backbone interact. energy: 0.511 local terms energy: -497.657426 where: bonds (distance) C4'-P energy: -96.085 bonds (distance) P-C4' energy: -92.159 flat angles C4'-P-C4' energy: -101.006 flat angles P-C4'-P energy: -72.444 tors. eta vs tors. theta energy: -135.964 Dist. restrs. and SS energy: 8.202 (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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1583.463034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.463034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.891516 (E_RNA) where: Base-Base interactions energy: -1089.355 where: short stacking energy: -449.716 Base-Backbone interact. energy: -1.447 local terms energy: -494.089779 where: bonds (distance) C4'-P energy: -101.912 bonds (distance) P-C4' energy: -95.173 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -69.843 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1516.690735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.690735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.465604 (E_RNA) where: Base-Base interactions energy: -1048.283 where: short stacking energy: -441.561 Base-Backbone interact. energy: -1.480 local terms energy: -472.702975 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -93.495 flat angles C4'-P-C4' energy: -94.958 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -140.012 Dist. restrs. and SS energy: 5.775 (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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1460.211751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.211751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.134130 (E_RNA) where: Base-Base interactions energy: -1015.282 where: short stacking energy: -420.705 Base-Backbone interact. energy: -1.760 local terms energy: -451.092390 where: bonds (distance) C4'-P energy: -89.772 bonds (distance) P-C4' energy: -98.943 flat angles C4'-P-C4' energy: -88.861 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -118.504 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1351.376298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.376298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.819837 (E_RNA) where: Base-Base interactions energy: -948.432 where: short stacking energy: -383.804 Base-Backbone interact. energy: -1.851 local terms energy: -403.537054 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -77.118 flat angles C4'-P-C4' energy: -92.845 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -106.848 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1227.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.888487 (E_RNA) where: Base-Base interactions energy: -834.811 where: short stacking energy: -354.428 Base-Backbone interact. energy: 2.257 local terms energy: -414.334888 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -91.074 flat angles C4'-P-C4' energy: -94.064 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -106.080 Dist. restrs. and SS energy: 19.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1075.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.716124 (E_RNA) where: Base-Base interactions energy: -729.410 where: short stacking energy: -294.368 Base-Backbone interact. energy: -1.805 local terms energy: -345.501471 where: bonds (distance) C4'-P energy: -73.787 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -65.426 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1012.962664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.962664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.507285 (E_RNA) where: Base-Base interactions energy: -693.551 where: short stacking energy: -285.726 Base-Backbone interact. energy: -0.902 local terms energy: -327.054142 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -89.032 flat angles C4'-P-C4' energy: -72.091 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 8.545 (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: 386 Temperature: 1.300000 Total energy: -800.810572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.810572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.890498 (E_RNA) where: Base-Base interactions energy: -485.846 where: short stacking energy: -204.520 Base-Backbone interact. energy: 3.574 local terms energy: -333.618357 where: bonds (distance) C4'-P energy: -86.192 bonds (distance) P-C4' energy: -82.285 flat angles C4'-P-C4' energy: -62.836 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -770.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.786322 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -194.520 Base-Backbone interact. energy: -3.327 local terms energy: -288.709671 where: bonds (distance) C4'-P energy: -79.109 bonds (distance) P-C4' energy: -75.257 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1600.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.487987 (E_RNA) where: Base-Base interactions energy: -1097.923 where: short stacking energy: -461.359 Base-Backbone interact. energy: -2.867 local terms energy: -507.698423 where: bonds (distance) C4'-P energy: -92.875 bonds (distance) P-C4' energy: -94.854 flat angles C4'-P-C4' energy: -105.489 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -143.114 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1557.305176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.305176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.786957 (E_RNA) where: Base-Base interactions energy: -1078.417 where: short stacking energy: -447.314 Base-Backbone interact. energy: 1.191 local terms energy: -482.561070 where: bonds (distance) C4'-P energy: -83.823 bonds (distance) P-C4' energy: -92.144 flat angles C4'-P-C4' energy: -106.920 flat angles P-C4'-P energy: -67.690 tors. eta vs tors. theta energy: -131.983 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1527.394542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.394542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.443206 (E_RNA) where: Base-Base interactions energy: -1034.917 where: short stacking energy: -456.637 Base-Backbone interact. energy: -1.338 local terms energy: -498.188840 where: bonds (distance) C4'-P energy: -90.183 bonds (distance) P-C4' energy: -88.647 flat angles C4'-P-C4' energy: -98.697 flat angles P-C4'-P energy: -80.436 tors. eta vs tors. theta energy: -140.226 Dist. restrs. and SS energy: 7.049 (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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1477.906357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.898415 (E_RNA) where: Base-Base interactions energy: -1022.550 where: short stacking energy: -421.550 Base-Backbone interact. energy: -1.604 local terms energy: -456.744725 where: bonds (distance) C4'-P energy: -83.010 bonds (distance) P-C4' energy: -81.546 flat angles C4'-P-C4' energy: -98.903 flat angles P-C4'-P energy: -66.492 tors. eta vs tors. theta energy: -126.795 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1374.968129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.405372 (E_RNA) where: Base-Base interactions energy: -952.304 where: short stacking energy: -377.635 Base-Backbone interact. energy: -0.671 local terms energy: -423.430512 where: bonds (distance) C4'-P energy: -71.799 bonds (distance) P-C4' energy: -90.620 flat angles C4'-P-C4' energy: -101.018 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -106.978 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1223.698631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.698631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.541241 (E_RNA) where: Base-Base interactions energy: -832.624 where: short stacking energy: -331.050 Base-Backbone interact. energy: -1.011 local terms energy: -406.906079 where: bonds (distance) C4'-P energy: -79.123 bonds (distance) P-C4' energy: -77.966 flat angles C4'-P-C4' energy: -85.810 flat angles P-C4'-P energy: -60.581 tors. eta vs tors. theta energy: -103.425 Dist. restrs. and SS energy: 16.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1077.372122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.372122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.619585 (E_RNA) where: Base-Base interactions energy: -751.032 where: short stacking energy: -319.903 Base-Backbone interact. energy: 2.558 local terms energy: -330.144982 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -993.995881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.995881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.590531 (E_RNA) where: Base-Base interactions energy: -670.523 where: short stacking energy: -280.739 Base-Backbone interact. energy: 0.136 local terms energy: -333.204212 where: bonds (distance) C4'-P energy: -83.734 bonds (distance) P-C4' energy: -74.066 flat angles C4'-P-C4' energy: -88.063 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -819.347709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.347709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.649073 (E_RNA) where: Base-Base interactions energy: -523.555 where: short stacking energy: -234.540 Base-Backbone interact. energy: -2.093 local terms energy: -317.000908 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -73.199 flat angles C4'-P-C4' energy: -81.070 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 23.301 (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: 387 Temperature: 1.350000 Total energy: -738.605154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.605154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.138990 (E_RNA) where: Base-Base interactions energy: -446.863 where: short stacking energy: -202.949 Base-Backbone interact. energy: 1.378 local terms energy: -298.654463 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -93.216 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 5.534 (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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1586.484487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.484487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.939084 (E_RNA) where: Base-Base interactions energy: -1086.402 where: short stacking energy: -448.662 Base-Backbone interact. energy: 0.052 local terms energy: -509.588351 where: bonds (distance) C4'-P energy: -92.607 bonds (distance) P-C4' energy: -104.744 flat angles C4'-P-C4' energy: -109.810 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -137.006 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1565.006250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.006250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.385549 (E_RNA) where: Base-Base interactions energy: -1080.491 where: short stacking energy: -439.875 Base-Backbone interact. energy: 1.884 local terms energy: -488.779099 where: bonds (distance) C4'-P energy: -86.460 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -104.004 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -134.952 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1530.935641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.935641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.187324 (E_RNA) where: Base-Base interactions energy: -1061.015 where: short stacking energy: -458.017 Base-Backbone interact. energy: 0.322 local terms energy: -476.494284 where: bonds (distance) C4'-P energy: -80.677 bonds (distance) P-C4' energy: -84.105 flat angles C4'-P-C4' energy: -102.746 flat angles P-C4'-P energy: -72.234 tors. eta vs tors. theta energy: -136.732 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1473.016133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.016133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.766768 (E_RNA) where: Base-Base interactions energy: -1010.830 where: short stacking energy: -423.667 Base-Backbone interact. energy: -0.519 local terms energy: -464.417074 where: bonds (distance) C4'-P energy: -90.271 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -103.921 flat angles P-C4'-P energy: -59.551 tors. eta vs tors. theta energy: -132.302 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1382.936654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.936654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.455723 (E_RNA) where: Base-Base interactions energy: -994.550 where: short stacking energy: -404.137 Base-Backbone interact. energy: -1.878 local terms energy: -390.027308 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -104.917 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1223.630618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.630618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.930258 (E_RNA) where: Base-Base interactions energy: -835.960 where: short stacking energy: -348.923 Base-Backbone interact. energy: -3.335 local terms energy: -402.635495 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -77.326 flat angles C4'-P-C4' energy: -96.543 flat angles P-C4'-P energy: -57.953 tors. eta vs tors. theta energy: -102.099 Dist. restrs. and SS energy: 18.300 (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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1185.577180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.577180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.189230 (E_RNA) where: Base-Base interactions energy: -783.659 where: short stacking energy: -336.295 Base-Backbone interact. energy: -1.756 local terms energy: -408.774191 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -80.010 flat angles C4'-P-C4' energy: -76.128 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -99.908 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -999.484866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.484866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.547604 (E_RNA) where: Base-Base interactions energy: -654.294 where: short stacking energy: -272.788 Base-Backbone interact. energy: -0.307 local terms energy: -351.947097 where: bonds (distance) C4'-P energy: -80.798 bonds (distance) P-C4' energy: -79.173 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -58.922 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -769.280410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.280410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.957835 (E_RNA) where: Base-Base interactions energy: -505.095 where: short stacking energy: -206.877 Base-Backbone interact. energy: 1.189 local terms energy: -287.052073 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -85.027 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -817.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.950529 (E_RNA) where: Base-Base interactions energy: -541.945 where: short stacking energy: -220.760 Base-Backbone interact. energy: 2.231 local terms energy: -279.235733 where: bonds (distance) C4'-P energy: -73.406 bonds (distance) P-C4' energy: -65.353 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -50.747 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1591.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.274590 (E_RNA) where: Base-Base interactions energy: -1110.898 where: short stacking energy: -447.531 Base-Backbone interact. energy: -1.387 local terms energy: -489.989560 where: bonds (distance) C4'-P energy: -90.855 bonds (distance) P-C4' energy: -90.091 flat angles C4'-P-C4' energy: -97.230 flat angles P-C4'-P energy: -71.364 tors. eta vs tors. theta energy: -140.450 Dist. restrs. and SS energy: 10.809 (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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1548.578993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.578993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.789929 (E_RNA) where: Base-Base interactions energy: -1085.094 where: short stacking energy: -448.247 Base-Backbone interact. energy: -2.424 local terms energy: -463.271084 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -85.752 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -140.846 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1511.454675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.454675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.094338 (E_RNA) where: Base-Base interactions energy: -1035.411 where: short stacking energy: -425.215 Base-Backbone interact. energy: -1.900 local terms energy: -482.783393 where: bonds (distance) C4'-P energy: -80.683 bonds (distance) P-C4' energy: -89.870 flat angles C4'-P-C4' energy: -102.575 flat angles P-C4'-P energy: -78.360 tors. eta vs tors. theta energy: -131.296 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1456.302628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.302628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.063225 (E_RNA) where: Base-Base interactions energy: -1015.765 where: short stacking energy: -416.366 Base-Backbone interact. energy: -2.713 local terms energy: -443.585643 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -79.721 flat angles C4'-P-C4' energy: -93.799 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -136.537 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1352.799895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.799895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.828312 (E_RNA) where: Base-Base interactions energy: -930.725 where: short stacking energy: -390.203 Base-Backbone interact. energy: -2.523 local terms energy: -423.580026 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -88.184 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -114.529 Dist. restrs. and SS energy: 4.028 (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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1208.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.719820 (E_RNA) where: Base-Base interactions energy: -819.578 where: short stacking energy: -346.660 Base-Backbone interact. energy: -1.735 local terms energy: -398.406882 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -86.902 flat angles C4'-P-C4' energy: -93.277 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -106.273 Dist. restrs. and SS energy: 10.739 (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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1146.645428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.574356 (E_RNA) where: Base-Base interactions energy: -796.528 where: short stacking energy: -316.345 Base-Backbone interact. energy: 0.446 local terms energy: -366.492706 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -81.461 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -52.764 tors. eta vs tors. theta energy: -79.440 Dist. restrs. and SS energy: 15.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -991.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.502289 (E_RNA) where: Base-Base interactions energy: -686.057 where: short stacking energy: -270.484 Base-Backbone interact. energy: 2.137 local terms energy: -313.582021 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -74.423 flat angles C4'-P-C4' energy: -90.697 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 5.781 (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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -798.265275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.265275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.177828 (E_RNA) where: Base-Base interactions energy: -524.822 where: short stacking energy: -215.272 Base-Backbone interact. energy: -0.682 local terms energy: -286.674427 where: bonds (distance) C4'-P energy: -70.364 bonds (distance) P-C4' energy: -70.695 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -799.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.495770 (E_RNA) where: Base-Base interactions energy: -529.101 where: short stacking energy: -205.024 Base-Backbone interact. energy: -0.303 local terms energy: -277.091862 where: bonds (distance) C4'-P energy: -79.411 bonds (distance) P-C4' energy: -70.063 flat angles C4'-P-C4' energy: -63.035 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1586.918997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.918997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.523571 (E_RNA) where: Base-Base interactions energy: -1111.932 where: short stacking energy: -451.724 Base-Backbone interact. energy: -1.916 local terms energy: -482.675909 where: bonds (distance) C4'-P energy: -94.477 bonds (distance) P-C4' energy: -82.399 flat angles C4'-P-C4' energy: -105.945 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -130.502 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1567.641520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.641520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.839019 (E_RNA) where: Base-Base interactions energy: -1091.075 where: short stacking energy: -451.659 Base-Backbone interact. energy: -1.247 local terms energy: -479.517806 where: bonds (distance) C4'-P energy: -87.516 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -111.216 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -138.721 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1512.587332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.587332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.914407 (E_RNA) where: Base-Base interactions energy: -1067.291 where: short stacking energy: -419.983 Base-Backbone interact. energy: -0.656 local terms energy: -451.967488 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -89.109 flat angles C4'-P-C4' energy: -95.923 flat angles P-C4'-P energy: -68.386 tors. eta vs tors. theta energy: -132.847 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1449.885465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.885465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.150872 (E_RNA) where: Base-Base interactions energy: -1002.975 where: short stacking energy: -429.091 Base-Backbone interact. energy: 1.825 local terms energy: -452.001227 where: bonds (distance) C4'-P energy: -83.583 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -105.036 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -129.405 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1343.079945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.079945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.956815 (E_RNA) where: Base-Base interactions energy: -933.317 where: short stacking energy: -369.106 Base-Backbone interact. energy: -2.448 local terms energy: -410.190975 where: bonds (distance) C4'-P energy: -71.605 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -86.561 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -104.536 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1159.827235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.827235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.233200 (E_RNA) where: Base-Base interactions energy: -800.748 where: short stacking energy: -300.234 Base-Backbone interact. energy: -3.661 local terms energy: -362.824695 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -77.821 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -73.708 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1137.821800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.176292 (E_RNA) where: Base-Base interactions energy: -797.972 where: short stacking energy: -335.452 Base-Backbone interact. energy: -0.723 local terms energy: -362.481160 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -81.288 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -83.986 Dist. restrs. and SS energy: 23.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1008.629851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.629851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.787190 (E_RNA) where: Base-Base interactions energy: -688.556 where: short stacking energy: -301.741 Base-Backbone interact. energy: 6.108 local terms energy: -341.338961 where: bonds (distance) C4'-P energy: -75.429 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -69.202 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 15.157 (S_DIST_RNA) chem. 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: -869.179070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.179070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.801714 (E_RNA) where: Base-Base interactions energy: -530.615 where: short stacking energy: -239.781 Base-Backbone interact. energy: -0.604 local terms energy: -343.582493 where: bonds (distance) C4'-P energy: -81.065 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -73.444 flat angles P-C4'-P energy: -59.108 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -759.037893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.037893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.320511 (E_RNA) where: Base-Base interactions energy: -481.082 where: short stacking energy: -192.433 Base-Backbone interact. energy: -2.201 local terms energy: -292.037097 where: bonds (distance) C4'-P energy: -72.259 bonds (distance) P-C4' energy: -78.149 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1618.981358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.260135 (E_RNA) where: Base-Base interactions energy: -1131.918 where: short stacking energy: -458.044 Base-Backbone interact. energy: -4.923 local terms energy: -489.419198 where: bonds (distance) C4'-P energy: -84.073 bonds (distance) P-C4' energy: -95.226 flat angles C4'-P-C4' energy: -103.816 flat angles P-C4'-P energy: -73.743 tors. eta vs tors. theta energy: -132.560 Dist. restrs. and SS energy: 7.279 (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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1569.717733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.717733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.520435 (E_RNA) where: Base-Base interactions energy: -1102.198 where: short stacking energy: -465.452 Base-Backbone interact. energy: 2.146 local terms energy: -472.468965 where: bonds (distance) C4'-P energy: -82.873 bonds (distance) P-C4' energy: -85.420 flat angles C4'-P-C4' energy: -108.258 flat angles P-C4'-P energy: -65.927 tors. eta vs tors. theta energy: -129.991 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: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1509.481644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.481644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.492484 (E_RNA) where: Base-Base interactions energy: -1039.837 where: short stacking energy: -438.177 Base-Backbone interact. energy: -1.334 local terms energy: -477.321102 where: bonds (distance) C4'-P energy: -87.716 bonds (distance) P-C4' energy: -96.235 flat angles C4'-P-C4' energy: -100.331 flat angles P-C4'-P energy: -61.315 tors. eta vs tors. theta energy: -131.725 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1434.769444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.769444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.534993 (E_RNA) where: Base-Base interactions energy: -968.121 where: short stacking energy: -403.189 Base-Backbone interact. energy: -1.136 local terms energy: -471.278067 where: bonds (distance) C4'-P energy: -89.419 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -134.459 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1368.450477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.049517 (E_RNA) where: Base-Base interactions energy: -961.062 where: short stacking energy: -379.260 Base-Backbone interact. energy: 0.685 local terms energy: -409.672105 where: bonds (distance) C4'-P energy: -79.264 bonds (distance) P-C4' energy: -80.997 flat angles C4'-P-C4' energy: -86.735 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -104.146 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1206.026309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.026309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.161015 (E_RNA) where: Base-Base interactions energy: -822.791 where: short stacking energy: -337.529 Base-Backbone interact. energy: 1.152 local terms energy: -386.521952 where: bonds (distance) C4'-P energy: -86.096 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -54.386 tors. eta vs tors. theta energy: -95.906 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1117.003997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.003997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.542385 (E_RNA) where: Base-Base interactions energy: -783.963 where: short stacking energy: -325.338 Base-Backbone interact. energy: -1.354 local terms energy: -349.226199 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -79.671 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -98.492 Dist. restrs. and SS energy: 17.538 (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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1007.533574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.533574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.429513 (E_RNA) where: Base-Base interactions energy: -688.507 where: short stacking energy: -289.019 Base-Backbone interact. energy: 4.847 local terms energy: -329.769872 where: bonds (distance) C4'-P energy: -82.613 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. 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: -875.817844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.817844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.627480 (E_RNA) where: Base-Base interactions energy: -592.604 where: short stacking energy: -250.711 Base-Backbone interact. energy: -2.212 local terms energy: -282.811151 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -72.535 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -796.240346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.240346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.285522 (E_RNA) where: Base-Base interactions energy: -508.481 where: short stacking energy: -219.228 Base-Backbone interact. energy: -1.304 local terms energy: -296.500859 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -69.750 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 10.045 (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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1600.954989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.954989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.163927 (E_RNA) where: Base-Base interactions energy: -1119.050 where: short stacking energy: -448.891 Base-Backbone interact. energy: -3.912 local terms energy: -480.201243 where: bonds (distance) C4'-P energy: -83.442 bonds (distance) P-C4' energy: -97.165 flat angles C4'-P-C4' energy: -100.823 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -135.233 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1555.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.343838 (E_RNA) where: Base-Base interactions energy: -1059.708 where: short stacking energy: -451.688 Base-Backbone interact. energy: -3.459 local terms energy: -498.176708 where: bonds (distance) C4'-P energy: -80.628 bonds (distance) P-C4' energy: -98.496 flat angles C4'-P-C4' energy: -110.045 flat angles P-C4'-P energy: -73.907 tors. eta vs tors. theta energy: -135.101 Dist. restrs. and SS energy: 6.075 (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: 392 Temperature: 1.000000 Total energy: -1514.704598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.704598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.462790 (E_RNA) where: Base-Base interactions energy: -1069.033 where: short stacking energy: -436.423 Base-Backbone interact. energy: -1.391 local terms energy: -451.039455 where: bonds (distance) C4'-P energy: -94.019 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -94.411 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -131.759 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1394.604825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.604825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.503112 (E_RNA) where: Base-Base interactions energy: -969.052 where: short stacking energy: -400.031 Base-Backbone interact. energy: -2.254 local terms energy: -428.197185 where: bonds (distance) C4'-P energy: -83.742 bonds (distance) P-C4' energy: -74.431 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -111.338 Dist. restrs. and SS energy: 4.898 (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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1367.050559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.050559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.552302 (E_RNA) where: Base-Base interactions energy: -935.406 where: short stacking energy: -398.323 Base-Backbone interact. energy: -4.575 local terms energy: -428.570879 where: bonds (distance) C4'-P energy: -90.136 bonds (distance) P-C4' energy: -69.134 flat angles C4'-P-C4' energy: -94.756 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -121.052 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1210.196510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.196510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.264244 (E_RNA) where: Base-Base interactions energy: -812.323 where: short stacking energy: -350.079 Base-Backbone interact. energy: -2.484 local terms energy: -398.456556 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -84.421 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -65.582 tors. eta vs tors. theta energy: -92.939 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1117.078122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.078122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.488336 (E_RNA) where: Base-Base interactions energy: -749.300 where: short stacking energy: -308.350 Base-Backbone interact. energy: -0.434 local terms energy: -385.754513 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -89.960 flat angles C4'-P-C4' energy: -76.722 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 18.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1082.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.654006 (E_RNA) where: Base-Base interactions energy: -733.030 where: short stacking energy: -313.726 Base-Backbone interact. energy: -2.168 local terms energy: -352.455661 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -83.914 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -887.026104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.074253 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -248.610 Base-Backbone interact. energy: 3.056 local terms energy: -326.361656 where: bonds (distance) C4'-P energy: -91.899 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -68.352 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -866.866581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.866581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.544655 (E_RNA) where: Base-Base interactions energy: -571.806 where: short stacking energy: -242.441 Base-Backbone interact. energy: 1.667 local terms energy: -300.405595 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -81.070 flat angles C4'-P-C4' energy: -71.864 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -38.964 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1615.169165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.209115 (E_RNA) where: Base-Base interactions energy: -1117.050 where: short stacking energy: -456.894 Base-Backbone interact. energy: -2.802 local terms energy: -497.357805 where: bonds (distance) C4'-P energy: -88.538 bonds (distance) P-C4' energy: -97.132 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -74.371 tors. eta vs tors. theta energy: -134.077 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1559.631914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.631914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.391058 (E_RNA) where: Base-Base interactions energy: -1100.029 where: short stacking energy: -463.096 Base-Backbone interact. energy: 1.920 local terms energy: -467.281770 where: bonds (distance) C4'-P energy: -84.113 bonds (distance) P-C4' energy: -81.115 flat angles C4'-P-C4' energy: -99.116 flat angles P-C4'-P energy: -63.621 tors. eta vs tors. theta energy: -139.316 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1508.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.142557 (E_RNA) where: Base-Base interactions energy: -1059.286 where: short stacking energy: -415.315 Base-Backbone interact. energy: -3.214 local terms energy: -454.641876 where: bonds (distance) C4'-P energy: -88.782 bonds (distance) P-C4' energy: -92.737 flat angles C4'-P-C4' energy: -85.242 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -120.833 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1458.520969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.520969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.400469 (E_RNA) where: Base-Base interactions energy: -991.731 where: short stacking energy: -430.107 Base-Backbone interact. energy: -2.060 local terms energy: -473.609211 where: bonds (distance) C4'-P energy: -90.811 bonds (distance) P-C4' energy: -95.352 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -132.233 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1334.120536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.120536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.336508 (E_RNA) where: Base-Base interactions energy: -924.867 where: short stacking energy: -377.879 Base-Backbone interact. energy: -0.829 local terms energy: -409.640862 where: bonds (distance) C4'-P energy: -88.854 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -104.648 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1215.696240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.696240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.590908 (E_RNA) where: Base-Base interactions energy: -821.311 where: short stacking energy: -345.511 Base-Backbone interact. energy: -3.474 local terms energy: -394.806646 where: bonds (distance) C4'-P energy: -78.028 bonds (distance) P-C4' energy: -90.748 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -82.010 Dist. restrs. and SS energy: 3.895 (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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1083.086785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.086785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.735713 (E_RNA) where: Base-Base interactions energy: -745.271 where: short stacking energy: -306.965 Base-Backbone interact. energy: 4.323 local terms energy: -358.787048 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -84.807 flat angles C4'-P-C4' energy: -76.322 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 16.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1091.718574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.718574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.607067 (E_RNA) where: Base-Base interactions energy: -749.919 where: short stacking energy: -311.052 Base-Backbone interact. energy: 0.833 local terms energy: -344.521198 where: bonds (distance) C4'-P energy: -81.365 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -70.835 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -951.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.144235 (E_RNA) where: Base-Base interactions energy: -665.980 where: short stacking energy: -290.072 Base-Backbone interact. energy: 0.721 local terms energy: -295.886118 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -845.824351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.824351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.234162 (E_RNA) where: Base-Base interactions energy: -547.321 where: short stacking energy: -241.180 Base-Backbone interact. energy: -1.619 local terms energy: -301.293567 where: bonds (distance) C4'-P energy: -78.344 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1604.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.761504 (E_RNA) where: Base-Base interactions energy: -1101.766 where: short stacking energy: -450.760 Base-Backbone interact. energy: -1.091 local terms energy: -502.903773 where: bonds (distance) C4'-P energy: -93.029 bonds (distance) P-C4' energy: -97.277 flat angles C4'-P-C4' energy: -114.701 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -131.026 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1564.721853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.721853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.604436 (E_RNA) where: Base-Base interactions energy: -1089.457 where: short stacking energy: -444.795 Base-Backbone interact. energy: -4.287 local terms energy: -476.859677 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -91.085 flat angles P-C4'-P energy: -73.794 tors. eta vs tors. theta energy: -143.866 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1517.158823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.158823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.218286 (E_RNA) where: Base-Base interactions energy: -1057.997 where: short stacking energy: -411.205 Base-Backbone interact. energy: -2.499 local terms energy: -462.722218 where: bonds (distance) C4'-P energy: -82.249 bonds (distance) P-C4' energy: -86.390 flat angles C4'-P-C4' energy: -93.637 flat angles P-C4'-P energy: -72.327 tors. eta vs tors. theta energy: -128.120 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1441.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.241109 (E_RNA) where: Base-Base interactions energy: -995.743 where: short stacking energy: -414.027 Base-Backbone interact. energy: -1.427 local terms energy: -450.071189 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -78.037 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -59.189 tors. eta vs tors. theta energy: -125.891 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1261.732099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.732099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.145954 (E_RNA) where: Base-Base interactions energy: -855.301 where: short stacking energy: -374.740 Base-Backbone interact. energy: 1.260 local terms energy: -412.104619 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -90.624 flat angles C4'-P-C4' energy: -91.417 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1274.795303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.795303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.357675 (E_RNA) where: Base-Base interactions energy: -870.611 where: short stacking energy: -337.003 Base-Backbone interact. energy: -4.202 local terms energy: -402.544940 where: bonds (distance) C4'-P energy: -83.159 bonds (distance) P-C4' energy: -85.247 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -99.330 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1103.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.061693 (E_RNA) where: Base-Base interactions energy: -748.222 where: short stacking energy: -311.275 Base-Backbone interact. energy: -1.871 local terms energy: -358.968406 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -82.521 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1077.769561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.769561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.154689 (E_RNA) where: Base-Base interactions energy: -730.327 where: short stacking energy: -307.112 Base-Backbone interact. energy: 1.838 local terms energy: -363.665933 where: bonds (distance) C4'-P energy: -71.972 bonds (distance) P-C4' energy: -68.547 flat angles C4'-P-C4' energy: -90.241 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: 14.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -876.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.349704 (E_RNA) where: Base-Base interactions energy: -585.340 where: short stacking energy: -253.827 Base-Backbone interact. energy: 2.392 local terms energy: -299.401815 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 6.177 (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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -910.162103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.162103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.992888 (E_RNA) where: Base-Base interactions energy: -623.016 where: short stacking energy: -268.976 Base-Backbone interact. energy: -2.517 local terms energy: -292.459919 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: 7.831 (S_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: 395 Temperature: 0.900000 Total energy: -1605.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.000699 (E_RNA) where: Base-Base interactions energy: -1110.101 where: short stacking energy: -459.888 Base-Backbone interact. energy: -2.769 local terms energy: -495.130354 where: bonds (distance) C4'-P energy: -88.742 bonds (distance) P-C4' energy: -97.056 flat angles C4'-P-C4' energy: -94.270 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -140.699 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1572.259999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.259999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.765709 (E_RNA) where: Base-Base interactions energy: -1090.887 where: short stacking energy: -466.024 Base-Backbone interact. energy: 1.248 local terms energy: -490.125905 where: bonds (distance) C4'-P energy: -82.860 bonds (distance) P-C4' energy: -94.107 flat angles C4'-P-C4' energy: -100.123 flat angles P-C4'-P energy: -70.002 tors. eta vs tors. theta energy: -143.034 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1521.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.241020 (E_RNA) where: Base-Base interactions energy: -1045.053 where: short stacking energy: -428.783 Base-Backbone interact. energy: -3.407 local terms energy: -481.780882 where: bonds (distance) C4'-P energy: -86.181 bonds (distance) P-C4' energy: -97.254 flat angles C4'-P-C4' energy: -104.679 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -130.583 Dist. restrs. and SS energy: 8.585 (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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1405.172410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.172410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.712011 (E_RNA) where: Base-Base interactions energy: -970.891 where: short stacking energy: -418.035 Base-Backbone interact. energy: -1.176 local terms energy: -437.645578 where: bonds (distance) C4'-P energy: -81.597 bonds (distance) P-C4' energy: -69.235 flat angles C4'-P-C4' energy: -100.983 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -126.644 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1299.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.099034 (E_RNA) where: Base-Base interactions energy: -882.396 where: short stacking energy: -382.891 Base-Backbone interact. energy: 0.297 local terms energy: -422.999817 where: bonds (distance) C4'-P energy: -78.793 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -107.787 Dist. restrs. and SS energy: 5.501 (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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1307.897906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.897906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.094551 (E_RNA) where: Base-Base interactions energy: -921.398 where: short stacking energy: -378.264 Base-Backbone interact. energy: -3.141 local terms energy: -386.555876 where: bonds (distance) C4'-P energy: -67.553 bonds (distance) P-C4' energy: -77.438 flat angles C4'-P-C4' energy: -81.943 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -106.640 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: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1134.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.138265 (E_RNA) where: Base-Base interactions energy: -780.968 where: short stacking energy: -311.352 Base-Backbone interact. energy: 1.540 local terms energy: -362.710798 where: bonds (distance) C4'-P energy: -81.917 bonds (distance) P-C4' energy: -65.746 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -72.365 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1020.999025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.999025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.417283 (E_RNA) where: Base-Base interactions energy: -692.385 where: short stacking energy: -267.232 Base-Backbone interact. energy: -0.777 local terms energy: -340.255291 where: bonds (distance) C4'-P energy: -69.043 bonds (distance) P-C4' energy: -78.304 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -899.330795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.330795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.117879 (E_RNA) where: Base-Base interactions energy: -597.506 where: short stacking energy: -247.165 Base-Backbone interact. energy: -1.766 local terms energy: -302.846381 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -968.912923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.912923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.753060 (E_RNA) where: Base-Base interactions energy: -649.316 where: short stacking energy: -273.571 Base-Backbone interact. energy: 0.189 local terms energy: -323.626546 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 3.840 (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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1593.841068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.841068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.169063 (E_RNA) where: Base-Base interactions energy: -1096.154 where: short stacking energy: -474.956 Base-Backbone interact. energy: -1.264 local terms energy: -497.750631 where: bonds (distance) C4'-P energy: -99.029 bonds (distance) P-C4' energy: -80.664 flat angles C4'-P-C4' energy: -98.718 flat angles P-C4'-P energy: -74.685 tors. eta vs tors. theta energy: -144.655 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1569.532498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.532498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.829525 (E_RNA) where: Base-Base interactions energy: -1072.029 where: short stacking energy: -449.080 Base-Backbone interact. energy: -2.077 local terms energy: -502.723815 where: bonds (distance) C4'-P energy: -98.555 bonds (distance) P-C4' energy: -87.903 flat angles C4'-P-C4' energy: -108.344 flat angles P-C4'-P energy: -63.552 tors. eta vs tors. theta energy: -144.369 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1517.331559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.331559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.674637 (E_RNA) where: Base-Base interactions energy: -1038.600 where: short stacking energy: -432.828 Base-Backbone interact. energy: -2.220 local terms energy: -484.853928 where: bonds (distance) C4'-P energy: -86.637 bonds (distance) P-C4' energy: -84.225 flat angles C4'-P-C4' energy: -107.140 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -139.639 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1429.247427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.247427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.947379 (E_RNA) where: Base-Base interactions energy: -969.216 where: short stacking energy: -401.255 Base-Backbone interact. energy: -1.807 local terms energy: -462.923927 where: bonds (distance) C4'-P energy: -92.134 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -86.926 flat angles P-C4'-P energy: -72.281 tors. eta vs tors. theta energy: -131.895 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1293.037102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.037102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.877855 (E_RNA) where: Base-Base interactions energy: -911.352 where: short stacking energy: -377.920 Base-Backbone interact. energy: -4.001 local terms energy: -381.524793 where: bonds (distance) C4'-P energy: -81.347 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -102.570 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1264.475794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.475794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.424927 (E_RNA) where: Base-Base interactions energy: -864.263 where: short stacking energy: -363.028 Base-Backbone interact. energy: -2.743 local terms energy: -406.419408 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -110.082 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1170.916265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.566586 (E_RNA) where: Base-Base interactions energy: -803.515 where: short stacking energy: -337.141 Base-Backbone interact. energy: 4.046 local terms energy: -375.098132 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -76.488 flat angles C4'-P-C4' energy: -93.706 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -85.125 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1053.507449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.507449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.301061 (E_RNA) where: Base-Base interactions energy: -735.700 where: short stacking energy: -276.555 Base-Backbone interact. energy: -3.985 local terms energy: -327.615964 where: bonds (distance) C4'-P energy: -75.011 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -81.363 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 13.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -885.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.210073 (E_RNA) where: Base-Base interactions energy: -565.628 where: short stacking energy: -243.944 Base-Backbone interact. energy: -3.867 local terms energy: -321.714729 where: bonds (distance) C4'-P energy: -76.200 bonds (distance) P-C4' energy: -75.459 flat angles C4'-P-C4' energy: -68.009 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -45.460 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -832.349611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.349611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.645947 (E_RNA) where: Base-Base interactions energy: -560.199 where: short stacking energy: -231.966 Base-Backbone interact. energy: 3.415 local terms energy: -277.862461 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1619.732969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.732969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.292762 (E_RNA) where: Base-Base interactions energy: -1111.407 where: short stacking energy: -465.410 Base-Backbone interact. energy: -0.982 local terms energy: -508.904247 where: bonds (distance) C4'-P energy: -91.078 bonds (distance) P-C4' energy: -97.271 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -74.715 tors. eta vs tors. theta energy: -142.441 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1575.203262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.203262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.290502 (E_RNA) where: Base-Base interactions energy: -1073.883 where: short stacking energy: -451.260 Base-Backbone interact. energy: -1.423 local terms energy: -507.984622 where: bonds (distance) C4'-P energy: -90.268 bonds (distance) P-C4' energy: -92.756 flat angles C4'-P-C4' energy: -111.771 flat angles P-C4'-P energy: -67.643 tors. eta vs tors. theta energy: -145.546 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1535.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.362019 (E_RNA) where: Base-Base interactions energy: -1076.268 where: short stacking energy: -446.777 Base-Backbone interact. energy: -0.189 local terms energy: -461.904761 where: bonds (distance) C4'-P energy: -90.420 bonds (distance) P-C4' energy: -82.528 flat angles C4'-P-C4' energy: -96.529 flat angles P-C4'-P energy: -58.841 tors. eta vs tors. theta energy: -133.587 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1431.184947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.184947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.879864 (E_RNA) where: Base-Base interactions energy: -989.090 where: short stacking energy: -416.746 Base-Backbone interact. energy: -0.820 local terms energy: -446.969844 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -80.581 flat angles C4'-P-C4' energy: -94.746 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -127.865 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1390.013084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.310330 (E_RNA) where: Base-Base interactions energy: -978.575 where: short stacking energy: -393.073 Base-Backbone interact. energy: 3.577 local terms energy: -416.312450 where: bonds (distance) C4'-P energy: -70.238 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -97.818 flat angles P-C4'-P energy: -59.909 tors. eta vs tors. theta energy: -109.779 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1305.452912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.696618 (E_RNA) where: Base-Base interactions energy: -897.827 where: short stacking energy: -367.291 Base-Backbone interact. energy: 0.132 local terms energy: -414.001556 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -79.306 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -68.899 tors. eta vs tors. theta energy: -105.462 Dist. restrs. and SS energy: 6.244 (S_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: 397 Temperature: 1.200000 Total energy: -1095.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.429367 (E_RNA) where: Base-Base interactions energy: -750.465 where: short stacking energy: -290.977 Base-Backbone interact. energy: -2.736 local terms energy: -348.228040 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -82.854 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -57.311 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 5.504 (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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1008.862817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.862817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.142365 (E_RNA) where: Base-Base interactions energy: -718.438 where: short stacking energy: -263.890 Base-Backbone interact. energy: 3.727 local terms energy: -323.431663 where: bonds (distance) C4'-P energy: -83.887 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -83.742 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 29.280 (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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -909.470916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.470916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.960745 (E_RNA) where: Base-Base interactions energy: -584.864 where: short stacking energy: -245.305 Base-Backbone interact. energy: -2.948 local terms energy: -324.148256 where: bonds (distance) C4'-P energy: -80.199 bonds (distance) P-C4' energy: -65.690 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -42.820 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -772.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.395819 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -207.970 Base-Backbone interact. energy: 0.605 local terms energy: -301.176667 where: bonds (distance) C4'-P energy: -78.328 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -32.552 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1591.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.764857 (E_RNA) where: Base-Base interactions energy: -1093.520 where: short stacking energy: -449.430 Base-Backbone interact. energy: -2.386 local terms energy: -504.857991 where: bonds (distance) C4'-P energy: -96.505 bonds (distance) P-C4' energy: -85.657 flat angles C4'-P-C4' energy: -105.893 flat angles P-C4'-P energy: -77.892 tors. eta vs tors. theta energy: -138.912 Dist. restrs. and SS energy: 9.291 (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: 398 Temperature: 0.950000 Total energy: -1566.596238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.596238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.742087 (E_RNA) where: Base-Base interactions energy: -1074.596 where: short stacking energy: -453.633 Base-Backbone interact. energy: -0.444 local terms energy: -493.702442 where: bonds (distance) C4'-P energy: -86.528 bonds (distance) P-C4' energy: -94.632 flat angles C4'-P-C4' energy: -99.423 flat angles P-C4'-P energy: -66.836 tors. eta vs tors. theta energy: -146.282 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1519.403719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.403719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.046641 (E_RNA) where: Base-Base interactions energy: -1063.047 where: short stacking energy: -435.784 Base-Backbone interact. energy: 1.580 local terms energy: -465.579058 where: bonds (distance) C4'-P energy: -78.755 bonds (distance) P-C4' energy: -82.252 flat angles C4'-P-C4' energy: -91.883 flat angles P-C4'-P energy: -75.194 tors. eta vs tors. theta energy: -137.494 Dist. restrs. and SS energy: 7.643 (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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1442.972094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.972094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.630127 (E_RNA) where: Base-Base interactions energy: -980.509 where: short stacking energy: -398.446 Base-Backbone interact. energy: -1.541 local terms energy: -466.580180 where: bonds (distance) C4'-P energy: -93.604 bonds (distance) P-C4' energy: -87.021 flat angles C4'-P-C4' energy: -88.513 flat angles P-C4'-P energy: -70.515 tors. eta vs tors. theta energy: -126.926 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1366.547418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.547418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.973606 (E_RNA) where: Base-Base interactions energy: -949.620 where: short stacking energy: -378.724 Base-Backbone interact. energy: 1.380 local terms energy: -420.733612 where: bonds (distance) C4'-P energy: -84.302 bonds (distance) P-C4' energy: -80.569 flat angles C4'-P-C4' energy: -94.504 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -101.717 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1258.601331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.601331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.480377 (E_RNA) where: Base-Base interactions energy: -846.351 where: short stacking energy: -357.138 Base-Backbone interact. energy: -0.179 local terms energy: -415.950166 where: bonds (distance) C4'-P energy: -77.124 bonds (distance) P-C4' energy: -75.426 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -67.268 tors. eta vs tors. theta energy: -104.655 Dist. restrs. and SS energy: 3.879 (S_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: 398 Temperature: 1.200000 Total energy: -1089.023526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.023526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.621084 (E_RNA) where: Base-Base interactions energy: -736.688 where: short stacking energy: -300.746 Base-Backbone interact. energy: -1.251 local terms energy: -362.682143 where: bonds (distance) C4'-P energy: -80.035 bonds (distance) P-C4' energy: -85.656 flat angles C4'-P-C4' energy: -77.689 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 11.598 (S_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: 398 Temperature: 1.250000 Total energy: -985.904529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.904529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.545819 (E_RNA) where: Base-Base interactions energy: -677.304 where: short stacking energy: -279.921 Base-Backbone interact. energy: -0.628 local terms energy: -325.613376 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 17.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -936.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.337832 (E_RNA) where: Base-Base interactions energy: -638.130 where: short stacking energy: -266.060 Base-Backbone interact. energy: -0.547 local terms energy: -303.660975 where: bonds (distance) C4'-P energy: -79.902 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -786.485794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.485794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.184289 (E_RNA) where: Base-Base interactions energy: -508.991 where: short stacking energy: -221.602 Base-Backbone interact. energy: 2.778 local terms energy: -287.971594 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -94.110 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 7.698 (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: 399 Temperature: 0.900000 Total energy: -1589.912920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.912920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.101626 (E_RNA) where: Base-Base interactions energy: -1098.469 where: short stacking energy: -460.794 Base-Backbone interact. energy: -1.107 local terms energy: -499.525442 where: bonds (distance) C4'-P energy: -87.064 bonds (distance) P-C4' energy: -89.904 flat angles C4'-P-C4' energy: -104.854 flat angles P-C4'-P energy: -75.951 tors. eta vs tors. theta energy: -141.753 Dist. restrs. and SS energy: 9.189 (S_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: 399 Temperature: 0.950000 Total energy: -1588.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.027445 (E_RNA) where: Base-Base interactions energy: -1087.650 where: short stacking energy: -474.585 Base-Backbone interact. energy: -1.601 local terms energy: -501.776929 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -101.815 flat angles C4'-P-C4' energy: -99.727 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -141.103 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1502.646700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.646700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.334069 (E_RNA) where: Base-Base interactions energy: -1055.094 where: short stacking energy: -431.835 Base-Backbone interact. energy: 1.695 local terms energy: -457.935425 where: bonds (distance) C4'-P energy: -77.392 bonds (distance) P-C4' energy: -93.791 flat angles C4'-P-C4' energy: -104.468 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -124.147 Dist. restrs. and SS energy: 8.687 (S_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: 399 Temperature: 1.050000 Total energy: -1404.364448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.364448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.517282 (E_RNA) where: Base-Base interactions energy: -972.475 where: short stacking energy: -396.322 Base-Backbone interact. energy: -3.379 local terms energy: -431.663193 where: bonds (distance) C4'-P energy: -83.801 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -85.625 flat angles P-C4'-P energy: -68.698 tors. eta vs tors. theta energy: -117.160 Dist. restrs. and SS energy: 3.153 (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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1311.736727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.736727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.516474 (E_RNA) where: Base-Base interactions energy: -906.166 where: short stacking energy: -363.642 Base-Backbone interact. energy: -1.815 local terms energy: -405.535360 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -73.073 flat angles C4'-P-C4' energy: -94.162 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -102.117 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: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1307.460758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.460758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.689009 (E_RNA) where: Base-Base interactions energy: -912.826 where: short stacking energy: -387.085 Base-Backbone interact. energy: -2.537 local terms energy: -395.326827 where: bonds (distance) C4'-P energy: -71.158 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -87.994 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1109.834687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.834687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.933974 (E_RNA) where: Base-Base interactions energy: -755.416 where: short stacking energy: -286.955 Base-Backbone interact. energy: -1.425 local terms energy: -363.093408 where: bonds (distance) C4'-P energy: -79.057 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -91.470 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1004.156310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.156310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.601609 (E_RNA) where: Base-Base interactions energy: -709.686 where: short stacking energy: -288.416 Base-Backbone interact. energy: -1.014 local terms energy: -307.900894 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -971.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.142832 (E_RNA) where: Base-Base interactions energy: -643.105 where: short stacking energy: -261.481 Base-Backbone interact. energy: -1.186 local terms energy: -331.851736 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -74.613 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -53.421 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -822.657891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.657891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.814137 (E_RNA) where: Base-Base interactions energy: -523.664 where: short stacking energy: -232.250 Base-Backbone interact. energy: -0.313 local terms energy: -310.837206 where: bonds (distance) C4'-P energy: -75.962 bonds (distance) P-C4' energy: -73.784 flat angles C4'-P-C4' energy: -68.655 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 12.156 (S_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: 400 Temperature: 0.900000 Total energy: -1609.957265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.957265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.563723 (E_RNA) where: Base-Base interactions energy: -1102.652 where: short stacking energy: -446.724 Base-Backbone interact. energy: -2.582 local terms energy: -507.330428 where: bonds (distance) C4'-P energy: -99.055 bonds (distance) P-C4' energy: -80.645 flat angles C4'-P-C4' energy: -109.046 flat angles P-C4'-P energy: -76.988 tors. eta vs tors. theta energy: -141.595 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1578.853844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.853844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.825836 (E_RNA) where: Base-Base interactions energy: -1079.029 where: short stacking energy: -465.211 Base-Backbone interact. energy: -1.193 local terms energy: -504.603652 where: bonds (distance) C4'-P energy: -85.806 bonds (distance) P-C4' energy: -93.718 flat angles C4'-P-C4' energy: -110.695 flat angles P-C4'-P energy: -72.702 tors. eta vs tors. theta energy: -141.683 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1493.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.668169 (E_RNA) where: Base-Base interactions energy: -1038.511 where: short stacking energy: -422.051 Base-Backbone interact. energy: -4.061 local terms energy: -461.095874 where: bonds (distance) C4'-P energy: -89.634 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -104.389 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 10.632 (S_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: 400 Temperature: 1.050000 Total energy: -1387.231838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.231838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.172334 (E_RNA) where: Base-Base interactions energy: -952.580 where: short stacking energy: -390.830 Base-Backbone interact. energy: -0.049 local terms energy: -440.543573 where: bonds (distance) C4'-P energy: -85.900 bonds (distance) P-C4' energy: -91.523 flat angles C4'-P-C4' energy: -93.830 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -116.743 Dist. restrs. and SS energy: 5.940 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1365.837133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.837133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.389509 (E_RNA) where: Base-Base interactions energy: -952.693 where: short stacking energy: -379.680 Base-Backbone interact. energy: -4.130 local terms energy: -410.566154 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -73.401 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -100.828 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1264.294377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.294377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.298575 (E_RNA) where: Base-Base interactions energy: -854.781 where: short stacking energy: -377.084 Base-Backbone interact. energy: -1.440 local terms energy: -417.077732 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -86.601 flat angles C4'-P-C4' energy: -90.359 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: 9.004 (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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1137.858119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.858119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.198439 (E_RNA) where: Base-Base interactions energy: -802.415 where: short stacking energy: -322.863 Base-Backbone interact. energy: 2.890 local terms energy: -343.673510 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -75.316 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1030.626258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.093084 (E_RNA) where: Base-Base interactions energy: -665.057 where: short stacking energy: -271.087 Base-Backbone interact. energy: 0.813 local terms energy: -379.849016 where: bonds (distance) C4'-P energy: -89.616 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -934.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.637419 (E_RNA) where: Base-Base interactions energy: -616.744 where: short stacking energy: -260.981 Base-Backbone interact. energy: 0.462 local terms energy: -319.355396 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -87.651 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -59.467 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -786.299195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.299195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.359463 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -213.666 Base-Backbone interact. energy: 1.061 local terms energy: -276.171130 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -74.507 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 10.060 (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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1605.426363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.426363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.667549 (E_RNA) where: Base-Base interactions energy: -1099.852 where: short stacking energy: -470.659 Base-Backbone interact. energy: -1.641 local terms energy: -506.174645 where: bonds (distance) C4'-P energy: -85.644 bonds (distance) P-C4' energy: -98.202 flat angles C4'-P-C4' energy: -105.707 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -149.228 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1559.298193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.298193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.106784 (E_RNA) where: Base-Base interactions energy: -1090.786 where: short stacking energy: -471.573 Base-Backbone interact. energy: -0.991 local terms energy: -474.329271 where: bonds (distance) C4'-P energy: -77.467 bonds (distance) P-C4' energy: -80.801 flat angles C4'-P-C4' energy: -104.714 flat angles P-C4'-P energy: -71.807 tors. eta vs tors. theta energy: -139.540 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1549.375495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.375495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.045508 (E_RNA) where: Base-Base interactions energy: -1071.656 where: short stacking energy: -438.191 Base-Backbone interact. energy: -3.131 local terms energy: -480.257929 where: bonds (distance) C4'-P energy: -96.052 bonds (distance) P-C4' energy: -94.739 flat angles C4'-P-C4' energy: -94.992 flat angles P-C4'-P energy: -65.926 tors. eta vs tors. theta energy: -128.550 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1422.075165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.075165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.559290 (E_RNA) where: Base-Base interactions energy: -986.601 where: short stacking energy: -408.077 Base-Backbone interact. energy: -0.679 local terms energy: -438.279448 where: bonds (distance) C4'-P energy: -81.973 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -61.058 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 3.484 (S_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: 401 Temperature: 1.100000 Total energy: -1366.819726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.819726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.301576 (E_RNA) where: Base-Base interactions energy: -948.263 where: short stacking energy: -358.271 Base-Backbone interact. energy: -2.191 local terms energy: -419.847933 where: bonds (distance) C4'-P energy: -90.964 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -98.818 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1198.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.183650 (E_RNA) where: Base-Base interactions energy: -817.160 where: short stacking energy: -352.781 Base-Backbone interact. energy: -1.455 local terms energy: -387.568751 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -87.112 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -98.332 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1127.334055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.334055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.043842 (E_RNA) where: Base-Base interactions energy: -762.546 where: short stacking energy: -279.078 Base-Backbone interact. energy: 1.875 local terms energy: -374.372080 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -87.631 flat angles C4'-P-C4' energy: -96.835 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -967.439267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.439267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.002704 (E_RNA) where: Base-Base interactions energy: -662.674 where: short stacking energy: -252.041 Base-Backbone interact. energy: -2.678 local terms energy: -311.650939 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -892.585199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.585199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.082041 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -257.015 Base-Backbone interact. energy: -0.760 local terms energy: -318.785594 where: bonds (distance) C4'-P energy: -77.225 bonds (distance) P-C4' energy: -73.243 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -841.852202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.852202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.941115 (E_RNA) where: Base-Base interactions energy: -538.193 where: short stacking energy: -205.204 Base-Backbone interact. energy: -2.866 local terms energy: -309.882311 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -69.116 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 9.089 (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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1608.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.025609 (E_RNA) where: Base-Base interactions energy: -1113.546 where: short stacking energy: -469.518 Base-Backbone interact. energy: -0.394 local terms energy: -497.086484 where: bonds (distance) C4'-P energy: -90.354 bonds (distance) P-C4' energy: -88.762 flat angles C4'-P-C4' energy: -99.456 flat angles P-C4'-P energy: -74.144 tors. eta vs tors. theta energy: -144.370 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1567.734532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.734532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.662687 (E_RNA) where: Base-Base interactions energy: -1077.204 where: short stacking energy: -479.005 Base-Backbone interact. energy: 0.561 local terms energy: -500.019240 where: bonds (distance) C4'-P energy: -94.719 bonds (distance) P-C4' energy: -77.301 flat angles C4'-P-C4' energy: -101.714 flat angles P-C4'-P energy: -74.750 tors. eta vs tors. theta energy: -151.535 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1538.986319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.986319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.644140 (E_RNA) where: Base-Base interactions energy: -1086.624 where: short stacking energy: -439.642 Base-Backbone interact. energy: -3.913 local terms energy: -459.107884 where: bonds (distance) C4'-P energy: -88.331 bonds (distance) P-C4' energy: -80.054 flat angles C4'-P-C4' energy: -91.134 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -135.477 Dist. restrs. and SS energy: 10.658 (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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1440.988432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.988432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.960861 (E_RNA) where: Base-Base interactions energy: -981.215 where: short stacking energy: -410.906 Base-Backbone interact. energy: -2.289 local terms energy: -465.457070 where: bonds (distance) C4'-P energy: -84.162 bonds (distance) P-C4' energy: -91.002 flat angles C4'-P-C4' energy: -96.211 flat angles P-C4'-P energy: -72.435 tors. eta vs tors. theta energy: -121.646 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1329.770531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.770531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.421312 (E_RNA) where: Base-Base interactions energy: -934.842 where: short stacking energy: -374.093 Base-Backbone interact. energy: 1.210 local terms energy: -401.789553 where: bonds (distance) C4'-P energy: -68.182 bonds (distance) P-C4' energy: -79.594 flat angles C4'-P-C4' energy: -84.519 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -113.023 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. 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: -1200.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.653618 (E_RNA) where: Base-Base interactions energy: -796.903 where: short stacking energy: -339.906 Base-Backbone interact. energy: -1.596 local terms energy: -406.154975 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -89.130 flat angles C4'-P-C4' energy: -95.167 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -84.629 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1179.649723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.649723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.189288 (E_RNA) where: Base-Base interactions energy: -809.331 where: short stacking energy: -326.762 Base-Backbone interact. energy: 2.297 local terms energy: -375.155263 where: bonds (distance) C4'-P energy: -82.594 bonds (distance) P-C4' energy: -88.329 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -77.613 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -969.738709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.738709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.036408 (E_RNA) where: Base-Base interactions energy: -646.639 where: short stacking energy: -291.636 Base-Backbone interact. energy: 0.506 local terms energy: -332.902911 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -77.868 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 9.298 (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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -958.525868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.525868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.232815 (E_RNA) where: Base-Base interactions energy: -604.538 where: short stacking energy: -257.963 Base-Backbone interact. energy: -0.559 local terms energy: -356.135860 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -90.995 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -61.693 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -817.984899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.784232 (E_RNA) where: Base-Base interactions energy: -545.416 where: short stacking energy: -230.300 Base-Backbone interact. energy: -1.119 local terms energy: -279.250188 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -72.874 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 7.799 (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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1606.875412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.875412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.879096 (E_RNA) where: Base-Base interactions energy: -1105.031 where: short stacking energy: -466.625 Base-Backbone interact. energy: -1.627 local terms energy: -502.220668 where: bonds (distance) C4'-P energy: -94.515 bonds (distance) P-C4' energy: -86.077 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -144.879 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1574.225547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.225547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.661060 (E_RNA) where: Base-Base interactions energy: -1097.868 where: short stacking energy: -469.222 Base-Backbone interact. energy: -1.387 local terms energy: -483.405300 where: bonds (distance) C4'-P energy: -85.190 bonds (distance) P-C4' energy: -91.174 flat angles C4'-P-C4' energy: -97.091 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -146.072 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1535.089700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.089700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.738222 (E_RNA) where: Base-Base interactions energy: -1055.042 where: short stacking energy: -426.589 Base-Backbone interact. energy: -2.168 local terms energy: -486.527595 where: bonds (distance) C4'-P energy: -90.990 bonds (distance) P-C4' energy: -89.772 flat angles C4'-P-C4' energy: -101.199 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1431.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.830560 (E_RNA) where: Base-Base interactions energy: -980.700 where: short stacking energy: -420.775 Base-Backbone interact. energy: 1.242 local terms energy: -455.372577 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -101.182 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -123.205 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1363.530395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.530395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.476938 (E_RNA) where: Base-Base interactions energy: -947.817 where: short stacking energy: -395.004 Base-Backbone interact. energy: -0.072 local terms energy: -420.587261 where: bonds (distance) C4'-P energy: -85.045 bonds (distance) P-C4' energy: -85.519 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -60.353 tors. eta vs tors. theta energy: -109.685 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1174.230052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.230052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.122422 (E_RNA) where: Base-Base interactions energy: -826.147 where: short stacking energy: -343.895 Base-Backbone interact. energy: -2.407 local terms energy: -349.568221 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -89.090 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -79.520 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1150.447457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.447457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.898020 (E_RNA) where: Base-Base interactions energy: -780.402 where: short stacking energy: -324.015 Base-Backbone interact. energy: 2.512 local terms energy: -379.008454 where: bonds (distance) C4'-P energy: -68.496 bonds (distance) P-C4' energy: -86.076 flat angles C4'-P-C4' energy: -82.983 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -93.411 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1048.387299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.387299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.699166 (E_RNA) where: Base-Base interactions energy: -710.380 where: short stacking energy: -299.222 Base-Backbone interact. energy: 1.022 local terms energy: -349.341177 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -78.731 flat angles C4'-P-C4' energy: -71.007 flat angles P-C4'-P energy: -49.667 tors. eta vs tors. theta energy: -79.132 Dist. restrs. and SS energy: 10.312 (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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -921.126012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.126012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.581153 (E_RNA) where: Base-Base interactions energy: -606.740 where: short stacking energy: -253.221 Base-Backbone interact. energy: -1.989 local terms energy: -320.851805 where: bonds (distance) C4'-P energy: -67.273 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -834.427960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.427960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.411847 (E_RNA) where: Base-Base interactions energy: -517.344 where: short stacking energy: -205.768 Base-Backbone interact. energy: 0.692 local terms energy: -322.760558 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -70.575 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1609.256573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.256573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.793225 (E_RNA) where: Base-Base interactions energy: -1114.869 where: short stacking energy: -472.413 Base-Backbone interact. energy: -0.595 local terms energy: -495.329447 where: bonds (distance) C4'-P energy: -94.513 bonds (distance) P-C4' energy: -80.887 flat angles C4'-P-C4' energy: -99.989 flat angles P-C4'-P energy: -79.744 tors. eta vs tors. theta energy: -140.197 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1576.684639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.684639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.005628 (E_RNA) where: Base-Base interactions energy: -1097.019 where: short stacking energy: -470.540 Base-Backbone interact. energy: 4.390 local terms energy: -489.376868 where: bonds (distance) C4'-P energy: -88.506 bonds (distance) P-C4' energy: -89.444 flat angles C4'-P-C4' energy: -102.350 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -143.860 Dist. restrs. and SS energy: 5.321 (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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1536.009896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.009896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.343023 (E_RNA) where: Base-Base interactions energy: -1062.666 where: short stacking energy: -446.385 Base-Backbone interact. energy: -3.497 local terms energy: -478.179572 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -95.927 flat angles C4'-P-C4' energy: -97.387 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -137.165 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1403.635602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.624161 (E_RNA) where: Base-Base interactions energy: -966.950 where: short stacking energy: -412.723 Base-Backbone interact. energy: -0.967 local terms energy: -439.707722 where: bonds (distance) C4'-P energy: -76.954 bonds (distance) P-C4' energy: -84.234 flat angles C4'-P-C4' energy: -107.776 flat angles P-C4'-P energy: -46.341 tors. eta vs tors. theta energy: -124.403 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1367.235813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.235813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.828512 (E_RNA) where: Base-Base interactions energy: -973.465 where: short stacking energy: -396.532 Base-Backbone interact. energy: 8.563 local terms energy: -404.926282 where: bonds (distance) C4'-P energy: -77.492 bonds (distance) P-C4' energy: -75.320 flat angles C4'-P-C4' energy: -91.619 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -105.752 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1228.891651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.891651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.586302 (E_RNA) where: Base-Base interactions energy: -838.646 where: short stacking energy: -339.966 Base-Backbone interact. energy: -1.500 local terms energy: -391.441083 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -101.321 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1184.653682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.653682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.465339 (E_RNA) where: Base-Base interactions energy: -814.259 where: short stacking energy: -352.822 Base-Backbone interact. energy: 0.892 local terms energy: -375.098214 where: bonds (distance) C4'-P energy: -78.636 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -89.642 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -96.908 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1054.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.821315 (E_RNA) where: Base-Base interactions energy: -708.980 where: short stacking energy: -303.429 Base-Backbone interact. energy: -2.116 local terms energy: -350.725213 where: bonds (distance) C4'-P energy: -78.613 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -82.449 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -69.587 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -955.694182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.694182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.928518 (E_RNA) where: Base-Base interactions energy: -663.711 where: short stacking energy: -265.884 Base-Backbone interact. energy: 8.857 local terms energy: -308.074667 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -817.316262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.316262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.668196 (E_RNA) where: Base-Base interactions energy: -528.649 where: short stacking energy: -213.217 Base-Backbone interact. energy: 0.334 local terms energy: -294.352953 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -77.533 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1593.925434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.925434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.338336 (E_RNA) where: Base-Base interactions energy: -1097.718 where: short stacking energy: -468.325 Base-Backbone interact. energy: -1.919 local terms energy: -495.701350 where: bonds (distance) C4'-P energy: -93.746 bonds (distance) P-C4' energy: -93.239 flat angles C4'-P-C4' energy: -104.442 flat angles P-C4'-P energy: -62.659 tors. eta vs tors. theta energy: -141.615 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1548.527022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.527022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.256357 (E_RNA) where: Base-Base interactions energy: -1057.969 where: short stacking energy: -441.537 Base-Backbone interact. energy: -3.176 local terms energy: -492.111754 where: bonds (distance) C4'-P energy: -83.832 bonds (distance) P-C4' energy: -94.358 flat angles C4'-P-C4' energy: -103.551 flat angles P-C4'-P energy: -76.729 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1533.169645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.169645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.433836 (E_RNA) where: Base-Base interactions energy: -1092.320 where: short stacking energy: -442.935 Base-Backbone interact. energy: -1.312 local terms energy: -448.801228 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -85.542 flat angles C4'-P-C4' energy: -95.087 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -129.213 Dist. restrs. and SS energy: 9.264 (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: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1437.500870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.500870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.903431 (E_RNA) where: Base-Base interactions energy: -984.939 where: short stacking energy: -420.643 Base-Backbone interact. energy: -3.046 local terms energy: -454.919227 where: bonds (distance) C4'-P energy: -82.015 bonds (distance) P-C4' energy: -91.348 flat angles C4'-P-C4' energy: -100.179 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -123.486 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1348.139627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.139627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.920280 (E_RNA) where: Base-Base interactions energy: -903.009 where: short stacking energy: -387.699 Base-Backbone interact. energy: -0.893 local terms energy: -447.017991 where: bonds (distance) C4'-P energy: -95.007 bonds (distance) P-C4' energy: -81.622 flat angles C4'-P-C4' energy: -99.048 flat angles P-C4'-P energy: -61.327 tors. eta vs tors. theta energy: -110.015 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1213.669516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.569950 (E_RNA) where: Base-Base interactions energy: -843.447 where: short stacking energy: -329.424 Base-Backbone interact. energy: 2.155 local terms energy: -376.278079 where: bonds (distance) C4'-P energy: -80.000 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -92.032 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1123.675681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.675681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.623613 (E_RNA) where: Base-Base interactions energy: -751.093 where: short stacking energy: -306.258 Base-Backbone interact. energy: -3.327 local terms energy: -370.203159 where: bonds (distance) C4'-P energy: -75.462 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -96.795 flat angles P-C4'-P energy: -52.302 tors. eta vs tors. theta energy: -78.227 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1124.050707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.050707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.023935 (E_RNA) where: Base-Base interactions energy: -763.975 where: short stacking energy: -314.086 Base-Backbone interact. energy: -2.217 local terms energy: -368.831513 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -84.963 flat angles C4'-P-C4' energy: -75.404 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -91.425 Dist. restrs. and SS energy: 10.973 (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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -960.912005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.912005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.934454 (E_RNA) where: Base-Base interactions energy: -638.119 where: short stacking energy: -286.004 Base-Backbone interact. energy: -1.562 local terms energy: -322.253357 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -64.755 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -47.877 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -801.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.840179 (E_RNA) where: Base-Base interactions energy: -503.931 where: short stacking energy: -223.747 Base-Backbone interact. energy: -1.915 local terms energy: -302.994902 where: bonds (distance) C4'-P energy: -73.382 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. 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: -1607.569038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.569038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.985507 (E_RNA) where: Base-Base interactions energy: -1118.346 where: short stacking energy: -457.744 Base-Backbone interact. energy: -2.573 local terms energy: -497.067135 where: bonds (distance) C4'-P energy: -94.645 bonds (distance) P-C4' energy: -90.118 flat angles C4'-P-C4' energy: -107.485 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -149.400 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1572.950260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.950260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.389894 (E_RNA) where: Base-Base interactions energy: -1083.515 where: short stacking energy: -450.004 Base-Backbone interact. energy: -3.258 local terms energy: -488.616817 where: bonds (distance) C4'-P energy: -91.795 bonds (distance) P-C4' energy: -88.158 flat angles C4'-P-C4' energy: -115.414 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -132.215 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1555.843100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.843100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.853151 (E_RNA) where: Base-Base interactions energy: -1097.628 where: short stacking energy: -446.855 Base-Backbone interact. energy: -4.446 local terms energy: -462.778903 where: bonds (distance) C4'-P energy: -80.002 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -137.156 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1448.499893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.499893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.311959 (E_RNA) where: Base-Base interactions energy: -993.509 where: short stacking energy: -414.158 Base-Backbone interact. energy: -1.744 local terms energy: -458.059310 where: bonds (distance) C4'-P energy: -80.599 bonds (distance) P-C4' energy: -91.097 flat angles C4'-P-C4' energy: -99.399 flat angles P-C4'-P energy: -65.068 tors. eta vs tors. theta energy: -121.897 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1319.541843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.541843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.187731 (E_RNA) where: Base-Base interactions energy: -900.640 where: short stacking energy: -372.313 Base-Backbone interact. energy: 0.681 local terms energy: -421.229698 where: bonds (distance) C4'-P energy: -80.976 bonds (distance) P-C4' energy: -75.430 flat angles C4'-P-C4' energy: -95.307 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -105.558 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1233.056052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.056052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.233479 (E_RNA) where: Base-Base interactions energy: -859.233 where: short stacking energy: -348.176 Base-Backbone interact. energy: -0.543 local terms energy: -376.457226 where: bonds (distance) C4'-P energy: -89.423 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -78.792 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -86.395 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1180.202184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.202184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.696796 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -331.814 Base-Backbone interact. energy: 1.316 local terms energy: -411.412796 where: bonds (distance) C4'-P energy: -81.781 bonds (distance) P-C4' energy: -91.595 flat angles C4'-P-C4' energy: -81.392 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -103.781 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1053.848773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.848773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.146481 (E_RNA) where: Base-Base interactions energy: -712.744 where: short stacking energy: -289.272 Base-Backbone interact. energy: -1.088 local terms energy: -342.314504 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -77.725 flat angles C4'-P-C4' energy: -83.841 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -76.136 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -946.247584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.247584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.476781 (E_RNA) where: Base-Base interactions energy: -617.302 where: short stacking energy: -227.139 Base-Backbone interact. energy: 1.016 local terms energy: -335.190197 where: bonds (distance) C4'-P energy: -74.542 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -84.006 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 5.229 (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: 406 Temperature: 1.350000 Total energy: -767.561332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.561332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.323779 (E_RNA) where: Base-Base interactions energy: -477.803 where: short stacking energy: -217.774 Base-Backbone interact. energy: -1.308 local terms energy: -297.212426 where: bonds (distance) C4'-P energy: -79.995 bonds (distance) P-C4' energy: -73.920 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1598.640885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.640885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.021768 (E_RNA) where: Base-Base interactions energy: -1109.380 where: short stacking energy: -484.358 Base-Backbone interact. energy: -2.609 local terms energy: -498.032050 where: bonds (distance) C4'-P energy: -97.876 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -104.157 flat angles P-C4'-P energy: -64.143 tors. eta vs tors. theta energy: -150.019 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1546.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.717121 (E_RNA) where: Base-Base interactions energy: -1083.746 where: short stacking energy: -460.894 Base-Backbone interact. energy: -0.957 local terms energy: -464.013823 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -86.179 flat angles C4'-P-C4' energy: -102.218 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -131.621 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1561.594370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.594370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.222786 (E_RNA) where: Base-Base interactions energy: -1085.235 where: short stacking energy: -439.648 Base-Backbone interact. energy: -4.578 local terms energy: -478.409374 where: bonds (distance) C4'-P energy: -89.342 bonds (distance) P-C4' energy: -94.787 flat angles C4'-P-C4' energy: -94.711 flat angles P-C4'-P energy: -58.583 tors. eta vs tors. theta energy: -140.986 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1377.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.118697 (E_RNA) where: Base-Base interactions energy: -933.147 where: short stacking energy: -410.374 Base-Backbone interact. energy: -0.119 local terms energy: -447.852237 where: bonds (distance) C4'-P energy: -80.189 bonds (distance) P-C4' energy: -91.644 flat angles C4'-P-C4' energy: -95.703 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -124.482 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: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1373.524756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.524756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.138572 (E_RNA) where: Base-Base interactions energy: -962.525 where: short stacking energy: -384.703 Base-Backbone interact. energy: -1.344 local terms energy: -413.268800 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -90.028 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -116.270 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1212.651323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.651323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.641077 (E_RNA) where: Base-Base interactions energy: -847.602 where: short stacking energy: -350.426 Base-Backbone interact. energy: -1.050 local terms energy: -368.988807 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -83.591 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -92.513 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1108.930288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.930288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.532922 (E_RNA) where: Base-Base interactions energy: -740.249 where: short stacking energy: -318.458 Base-Backbone interact. energy: -0.969 local terms energy: -377.315441 where: bonds (distance) C4'-P energy: -89.373 bonds (distance) P-C4' energy: -85.685 flat angles C4'-P-C4' energy: -77.321 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1040.616725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.616725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.296038 (E_RNA) where: Base-Base interactions energy: -702.474 where: short stacking energy: -298.641 Base-Backbone interact. energy: -0.833 local terms energy: -341.988483 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -48.692 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -989.373996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.373996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.776198 (E_RNA) where: Base-Base interactions energy: -684.221 where: short stacking energy: -266.862 Base-Backbone interact. energy: -4.294 local terms energy: -304.260776 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 3.402 (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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -763.088348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.088348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.828269 (E_RNA) where: Base-Base interactions energy: -450.200 where: short stacking energy: -216.682 Base-Backbone interact. energy: -2.141 local terms energy: -330.487408 where: bonds (distance) C4'-P energy: -85.181 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 19.740 (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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1594.299760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.299760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.089168 (E_RNA) where: Base-Base interactions energy: -1095.623 where: short stacking energy: -474.592 Base-Backbone interact. energy: -1.369 local terms energy: -499.097147 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -112.958 flat angles P-C4'-P energy: -71.938 tors. eta vs tors. theta energy: -139.487 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1575.458843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.458843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.584219 (E_RNA) where: Base-Base interactions energy: -1080.776 where: short stacking energy: -458.887 Base-Backbone interact. energy: -0.524 local terms energy: -505.284823 where: bonds (distance) C4'-P energy: -90.205 bonds (distance) P-C4' energy: -90.652 flat angles C4'-P-C4' energy: -104.183 flat angles P-C4'-P energy: -74.902 tors. eta vs tors. theta energy: -145.344 Dist. restrs. and SS energy: 11.125 (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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1544.251410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.251410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.291644 (E_RNA) where: Base-Base interactions energy: -1070.590 where: short stacking energy: -434.453 Base-Backbone interact. energy: -0.366 local terms energy: -480.335270 where: bonds (distance) C4'-P energy: -86.656 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -107.039 flat angles P-C4'-P energy: -66.937 tors. eta vs tors. theta energy: -137.792 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1387.439096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.439096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.838443 (E_RNA) where: Base-Base interactions energy: -963.996 where: short stacking energy: -402.693 Base-Backbone interact. energy: -1.336 local terms energy: -430.505675 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -102.729 flat angles P-C4'-P energy: -65.605 tors. eta vs tors. theta energy: -120.080 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1341.716673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.561680 (E_RNA) where: Base-Base interactions energy: -913.987 where: short stacking energy: -359.327 Base-Backbone interact. energy: -1.631 local terms energy: -427.944077 where: bonds (distance) C4'-P energy: -87.474 bonds (distance) P-C4' energy: -84.218 flat angles C4'-P-C4' energy: -93.622 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -102.322 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1202.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.170191 (E_RNA) where: Base-Base interactions energy: -825.361 where: short stacking energy: -323.964 Base-Backbone interact. energy: -0.289 local terms energy: -380.520552 where: bonds (distance) C4'-P energy: -74.161 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -82.780 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1116.140811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.140811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.117356 (E_RNA) where: Base-Base interactions energy: -729.589 where: short stacking energy: -322.076 Base-Backbone interact. energy: -0.940 local terms energy: -393.588430 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -89.928 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 7.977 (S_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: 408 Temperature: 1.250000 Total energy: -1015.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.566544 (E_RNA) where: Base-Base interactions energy: -669.813 where: short stacking energy: -264.811 Base-Backbone interact. energy: -1.906 local terms energy: -349.847727 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -85.801 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 5.669 (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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1008.908418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.908418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.529638 (E_RNA) where: Base-Base interactions energy: -674.051 where: short stacking energy: -280.868 Base-Backbone interact. energy: -0.159 local terms energy: -344.319278 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -73.484 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. 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: -753.929971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.929971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.001614 (E_RNA) where: Base-Base interactions energy: -462.369 where: short stacking energy: -185.048 Base-Backbone interact. energy: 4.286 local terms energy: -306.918549 where: bonds (distance) C4'-P energy: -74.360 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 11.072 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1597.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.975087 (E_RNA) where: Base-Base interactions energy: -1107.424 where: short stacking energy: -457.209 Base-Backbone interact. energy: -1.814 local terms energy: -491.736986 where: bonds (distance) C4'-P energy: -82.877 bonds (distance) P-C4' energy: -88.533 flat angles C4'-P-C4' energy: -104.583 flat angles P-C4'-P energy: -77.229 tors. eta vs tors. theta energy: -138.515 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1574.987301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.987301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.249525 (E_RNA) where: Base-Base interactions energy: -1087.808 where: short stacking energy: -452.288 Base-Backbone interact. energy: -3.308 local terms energy: -495.133555 where: bonds (distance) C4'-P energy: -89.319 bonds (distance) P-C4' energy: -95.687 flat angles C4'-P-C4' energy: -97.389 flat angles P-C4'-P energy: -69.409 tors. eta vs tors. theta energy: -143.329 Dist. restrs. and SS energy: 11.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1525.635328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.635328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.433360 (E_RNA) where: Base-Base interactions energy: -1061.143 where: short stacking energy: -431.326 Base-Backbone interact. energy: -0.256 local terms energy: -470.034276 where: bonds (distance) C4'-P energy: -90.794 bonds (distance) P-C4' energy: -82.793 flat angles C4'-P-C4' energy: -101.344 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -130.535 Dist. restrs. and SS energy: 5.798 (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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1388.353339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.353339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.575016 (E_RNA) where: Base-Base interactions energy: -939.839 where: short stacking energy: -392.539 Base-Backbone interact. energy: -1.613 local terms energy: -450.122790 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -83.113 flat angles C4'-P-C4' energy: -100.582 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -120.589 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1402.608830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.608830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.546612 (E_RNA) where: Base-Base interactions energy: -974.897 where: short stacking energy: -383.330 Base-Backbone interact. energy: 1.900 local terms energy: -434.550068 where: bonds (distance) C4'-P energy: -70.018 bonds (distance) P-C4' energy: -95.316 flat angles C4'-P-C4' energy: -98.073 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1220.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.788311 (E_RNA) where: Base-Base interactions energy: -832.696 where: short stacking energy: -339.160 Base-Backbone interact. energy: -1.230 local terms energy: -389.862125 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -85.867 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1092.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.097611 (E_RNA) where: Base-Base interactions energy: -736.378 where: short stacking energy: -311.794 Base-Backbone interact. energy: -0.126 local terms energy: -363.593010 where: bonds (distance) C4'-P energy: -79.282 bonds (distance) P-C4' energy: -77.080 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: 7.421 (S_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: 409 Temperature: 1.250000 Total energy: -1092.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.148263 (E_RNA) where: Base-Base interactions energy: -750.414 where: short stacking energy: -318.894 Base-Backbone interact. energy: -1.036 local terms energy: -344.698721 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -77.371 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -78.167 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -988.334033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.334033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.662116 (E_RNA) where: Base-Base interactions energy: -658.835 where: short stacking energy: -293.128 Base-Backbone interact. energy: 0.089 local terms energy: -335.915967 where: bonds (distance) C4'-P energy: -86.651 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -738.683020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.683020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.319201 (E_RNA) where: Base-Base interactions energy: -454.488 where: short stacking energy: -211.969 Base-Backbone interact. energy: 0.971 local terms energy: -297.802580 where: bonds (distance) C4'-P energy: -71.783 bonds (distance) P-C4' energy: -84.289 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1601.494003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.494003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.919102 (E_RNA) where: Base-Base interactions energy: -1122.878 where: short stacking energy: -479.317 Base-Backbone interact. energy: 2.182 local terms energy: -482.223396 where: bonds (distance) C4'-P energy: -75.921 bonds (distance) P-C4' energy: -86.924 flat angles C4'-P-C4' energy: -97.968 flat angles P-C4'-P energy: -76.860 tors. eta vs tors. theta energy: -144.551 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1573.463922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.463922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.268980 (E_RNA) where: Base-Base interactions energy: -1085.627 where: short stacking energy: -455.029 Base-Backbone interact. energy: -2.308 local terms energy: -494.334004 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -83.789 flat angles C4'-P-C4' energy: -108.257 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -142.471 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1526.130899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.130899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.905791 (E_RNA) where: Base-Base interactions energy: -1060.378 where: short stacking energy: -422.574 Base-Backbone interact. energy: 0.660 local terms energy: -473.186926 where: bonds (distance) C4'-P energy: -80.386 bonds (distance) P-C4' energy: -98.255 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -63.868 tors. eta vs tors. theta energy: -133.412 Dist. restrs. and SS energy: 6.775 (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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1391.465493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.465493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.005074 (E_RNA) where: Base-Base interactions energy: -947.345 where: short stacking energy: -397.878 Base-Backbone interact. energy: -2.345 local terms energy: -444.315506 where: bonds (distance) C4'-P energy: -84.001 bonds (distance) P-C4' energy: -83.496 flat angles C4'-P-C4' energy: -96.183 flat angles P-C4'-P energy: -70.094 tors. eta vs tors. theta energy: -110.541 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: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1415.867431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.867431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.877887 (E_RNA) where: Base-Base interactions energy: -953.474 where: short stacking energy: -402.312 Base-Backbone interact. energy: -2.600 local terms energy: -461.804366 where: bonds (distance) C4'-P energy: -78.693 bonds (distance) P-C4' energy: -98.330 flat angles C4'-P-C4' energy: -97.654 flat angles P-C4'-P energy: -67.949 tors. eta vs tors. theta energy: -119.178 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1177.842578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.288040 (E_RNA) where: Base-Base interactions energy: -826.334 where: short stacking energy: -309.050 Base-Backbone interact. energy: -1.084 local terms energy: -353.869820 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -57.009 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1064.544567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.544567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.212304 (E_RNA) where: Base-Base interactions energy: -715.114 where: short stacking energy: -330.573 Base-Backbone interact. energy: -0.043 local terms energy: -351.055556 where: bonds (distance) C4'-P energy: -68.028 bonds (distance) P-C4' energy: -76.887 flat angles C4'-P-C4' energy: -86.216 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1056.273769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.273769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.887331 (E_RNA) where: Base-Base interactions energy: -712.984 where: short stacking energy: -295.241 Base-Backbone interact. energy: -0.961 local terms energy: -354.942422 where: bonds (distance) C4'-P energy: -72.067 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -86.196 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 12.614 (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: 410 Temperature: 1.300000 Total energy: -979.620201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.620201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.508103 (E_RNA) where: Base-Base interactions energy: -626.022 where: short stacking energy: -258.262 Base-Backbone interact. energy: -0.935 local terms energy: -355.551617 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -86.874 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -55.893 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -714.524688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.780424 (E_RNA) where: Base-Base interactions energy: -477.937 where: short stacking energy: -222.152 Base-Backbone interact. energy: -5.997 local terms energy: -236.846929 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 6.256 (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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1620.637769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.637769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.445260 (E_RNA) where: Base-Base interactions energy: -1127.031 where: short stacking energy: -476.933 Base-Backbone interact. energy: -3.568 local terms energy: -492.845836 where: bonds (distance) C4'-P energy: -85.987 bonds (distance) P-C4' energy: -82.695 flat angles C4'-P-C4' energy: -105.711 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -143.423 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1561.541927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.541927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.227270 (E_RNA) where: Base-Base interactions energy: -1073.739 where: short stacking energy: -449.504 Base-Backbone interact. energy: -2.325 local terms energy: -496.163702 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -107.686 flat angles P-C4'-P energy: -72.479 tors. eta vs tors. theta energy: -136.000 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1499.980538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.980538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.788662 (E_RNA) where: Base-Base interactions energy: -1034.466 where: short stacking energy: -425.481 Base-Backbone interact. energy: -2.378 local terms energy: -469.944506 where: bonds (distance) C4'-P energy: -92.021 bonds (distance) P-C4' energy: -87.024 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -130.547 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1451.702594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.702594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.553437 (E_RNA) where: Base-Base interactions energy: -993.589 where: short stacking energy: -412.985 Base-Backbone interact. energy: -2.530 local terms energy: -458.433990 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -92.129 flat angles C4'-P-C4' energy: -105.185 flat angles P-C4'-P energy: -65.330 tors. eta vs tors. theta energy: -119.799 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1348.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.177934 (E_RNA) where: Base-Base interactions energy: -930.713 where: short stacking energy: -402.720 Base-Backbone interact. energy: 1.386 local terms energy: -419.850979 where: bonds (distance) C4'-P energy: -75.044 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -91.345 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1196.893693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.893693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.361411 (E_RNA) where: Base-Base interactions energy: -835.230 where: short stacking energy: -325.840 Base-Backbone interact. energy: 0.902 local terms energy: -365.033896 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -82.016 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1071.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.104211 (E_RNA) where: Base-Base interactions energy: -732.874 where: short stacking energy: -302.943 Base-Backbone interact. energy: 0.334 local terms energy: -341.563475 where: bonds (distance) C4'-P energy: -61.071 bonds (distance) P-C4' energy: -83.315 flat angles C4'-P-C4' energy: -86.444 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -66.795 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1068.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.222724 (E_RNA) where: Base-Base interactions energy: -707.386 where: short stacking energy: -293.707 Base-Backbone interact. energy: 8.871 local terms energy: -379.708406 where: bonds (distance) C4'-P energy: -79.816 bonds (distance) P-C4' energy: -81.795 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -964.396090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.396090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.843094 (E_RNA) where: Base-Base interactions energy: -643.803 where: short stacking energy: -269.922 Base-Backbone interact. energy: 2.449 local terms energy: -329.488875 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -726.400206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.400206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.738932 (E_RNA) where: Base-Base interactions energy: -476.806 where: short stacking energy: -207.976 Base-Backbone interact. energy: 3.875 local terms energy: -262.808577 where: bonds (distance) C4'-P energy: -60.136 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1594.043016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.942489 (E_RNA) where: Base-Base interactions energy: -1101.033 where: short stacking energy: -456.761 Base-Backbone interact. energy: -2.010 local terms energy: -495.899464 where: bonds (distance) C4'-P energy: -91.229 bonds (distance) P-C4' energy: -84.253 flat angles C4'-P-C4' energy: -106.118 flat angles P-C4'-P energy: -74.980 tors. eta vs tors. theta energy: -139.319 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1565.253801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.253801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.092230 (E_RNA) where: Base-Base interactions energy: -1078.843 where: short stacking energy: -456.317 Base-Backbone interact. energy: -1.811 local terms energy: -499.437945 where: bonds (distance) C4'-P energy: -88.444 bonds (distance) P-C4' energy: -86.828 flat angles C4'-P-C4' energy: -105.050 flat angles P-C4'-P energy: -75.742 tors. eta vs tors. theta energy: -143.374 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1486.127688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.127688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.674607 (E_RNA) where: Base-Base interactions energy: -1023.244 where: short stacking energy: -424.151 Base-Backbone interact. energy: -1.771 local terms energy: -462.659882 where: bonds (distance) C4'-P energy: -86.797 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -96.010 flat angles P-C4'-P energy: -71.504 tors. eta vs tors. theta energy: -122.503 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: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1463.193622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.193622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.210975 (E_RNA) where: Base-Base interactions energy: -1022.902 where: short stacking energy: -426.631 Base-Backbone interact. energy: -1.778 local terms energy: -443.530658 where: bonds (distance) C4'-P energy: -78.081 bonds (distance) P-C4' energy: -84.072 flat angles C4'-P-C4' energy: -96.157 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -127.360 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1353.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.332151 (E_RNA) where: Base-Base interactions energy: -915.980 where: short stacking energy: -396.058 Base-Backbone interact. energy: 0.056 local terms energy: -443.407727 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -93.867 flat angles P-C4'-P energy: -71.824 tors. eta vs tors. theta energy: -119.414 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1191.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.512053 (E_RNA) where: Base-Base interactions energy: -798.544 where: short stacking energy: -309.064 Base-Backbone interact. energy: -2.961 local terms energy: -394.007147 where: bonds (distance) C4'-P energy: -87.865 bonds (distance) P-C4' energy: -89.651 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1128.051147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.051147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.698676 (E_RNA) where: Base-Base interactions energy: -730.740 where: short stacking energy: -315.936 Base-Backbone interact. energy: -2.556 local terms energy: -396.402970 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -83.401 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -69.224 tors. eta vs tors. theta energy: -99.532 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1011.282805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.282805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.277676 (E_RNA) where: Base-Base interactions energy: -703.594 where: short stacking energy: -304.699 Base-Backbone interact. energy: 0.079 local terms energy: -318.763275 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -963.231636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.231636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.109213 (E_RNA) where: Base-Base interactions energy: -636.479 where: short stacking energy: -262.329 Base-Backbone interact. energy: -1.994 local terms energy: -329.637006 where: bonds (distance) C4'-P energy: -66.689 bonds (distance) P-C4' energy: -86.123 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -728.591137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.591137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.288567 (E_RNA) where: Base-Base interactions energy: -452.386 where: short stacking energy: -202.754 Base-Backbone interact. energy: -1.585 local terms energy: -282.317011 where: bonds (distance) C4'-P energy: -78.945 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1624.589762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.589762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.090350 (E_RNA) where: Base-Base interactions energy: -1129.835 where: short stacking energy: -482.016 Base-Backbone interact. energy: 0.939 local terms energy: -499.194626 where: bonds (distance) C4'-P energy: -88.058 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -110.915 flat angles P-C4'-P energy: -72.353 tors. eta vs tors. theta energy: -136.118 Dist. restrs. and SS energy: 3.501 (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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1563.651322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.651322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.177962 (E_RNA) where: Base-Base interactions energy: -1097.331 where: short stacking energy: -454.333 Base-Backbone interact. energy: -3.218 local terms energy: -479.628803 where: bonds (distance) C4'-P energy: -96.064 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -95.550 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -135.447 Dist. restrs. and SS energy: 16.527 (S_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: -1512.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.450582 (E_RNA) where: Base-Base interactions energy: -1056.329 where: short stacking energy: -434.499 Base-Backbone interact. energy: 2.191 local terms energy: -460.312103 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -88.864 flat angles C4'-P-C4' energy: -103.617 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -126.400 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1420.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.404055 (E_RNA) where: Base-Base interactions energy: -987.856 where: short stacking energy: -396.277 Base-Backbone interact. energy: -2.621 local terms energy: -433.927616 where: bonds (distance) C4'-P energy: -80.835 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -84.564 flat angles P-C4'-P energy: -69.171 tors. eta vs tors. theta energy: -112.020 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1358.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.730615 (E_RNA) where: Base-Base interactions energy: -937.727 where: short stacking energy: -387.344 Base-Backbone interact. energy: -1.846 local terms energy: -420.157559 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -87.702 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -113.123 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1185.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.898211 (E_RNA) where: Base-Base interactions energy: -832.092 where: short stacking energy: -341.759 Base-Backbone interact. energy: 4.666 local terms energy: -361.472226 where: bonds (distance) C4'-P energy: -70.542 bonds (distance) P-C4' energy: -84.336 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1116.391680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.391680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.686179 (E_RNA) where: Base-Base interactions energy: -752.390 where: short stacking energy: -299.203 Base-Backbone interact. energy: -1.718 local terms energy: -364.577477 where: bonds (distance) C4'-P energy: -81.175 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -89.380 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -80.375 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1049.235538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.235538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.428763 (E_RNA) where: Base-Base interactions energy: -724.144 where: short stacking energy: -295.552 Base-Backbone interact. energy: -1.487 local terms energy: -334.797771 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -82.967 flat angles C4'-P-C4' energy: -78.734 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -967.334499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.334499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.122990 (E_RNA) where: Base-Base interactions energy: -647.937 where: short stacking energy: -301.961 Base-Backbone interact. energy: -1.262 local terms energy: -332.924249 where: bonds (distance) C4'-P energy: -72.803 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 14.788 (S_DIST_RNA) chem. 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: -730.048386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.048386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.810600 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -195.877 Base-Backbone interact. energy: -2.665 local terms energy: -291.783556 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -66.587 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -56.928 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1612.651994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.651994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.529905 (E_RNA) where: Base-Base interactions energy: -1112.233 where: short stacking energy: -469.996 Base-Backbone interact. energy: -2.043 local terms energy: -503.253145 where: bonds (distance) C4'-P energy: -87.548 bonds (distance) P-C4' energy: -87.938 flat angles C4'-P-C4' energy: -105.111 flat angles P-C4'-P energy: -75.584 tors. eta vs tors. theta energy: -147.073 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1585.620524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.620524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.199286 (E_RNA) where: Base-Base interactions energy: -1130.305 where: short stacking energy: -476.656 Base-Backbone interact. energy: -0.954 local terms energy: -466.939821 where: bonds (distance) C4'-P energy: -98.755 bonds (distance) P-C4' energy: -70.063 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -61.490 tors. eta vs tors. theta energy: -145.694 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1494.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.257862 (E_RNA) where: Base-Base interactions energy: -1041.425 where: short stacking energy: -449.359 Base-Backbone interact. energy: -1.819 local terms energy: -453.013825 where: bonds (distance) C4'-P energy: -72.307 bonds (distance) P-C4' energy: -96.824 flat angles C4'-P-C4' energy: -97.307 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -127.355 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1400.715957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.715957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.323732 (E_RNA) where: Base-Base interactions energy: -986.765 where: short stacking energy: -387.388 Base-Backbone interact. energy: 0.344 local terms energy: -424.902961 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -117.055 Dist. restrs. and SS energy: 10.608 (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: 414 Temperature: 1.100000 Total energy: -1352.661138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.661138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.839574 (E_RNA) where: Base-Base interactions energy: -922.658 where: short stacking energy: -402.783 Base-Backbone interact. energy: -0.338 local terms energy: -430.843654 where: bonds (distance) C4'-P energy: -82.337 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -94.391 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -118.356 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1123.747837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.747837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.575709 (E_RNA) where: Base-Base interactions energy: -730.419 where: short stacking energy: -304.901 Base-Backbone interact. energy: -2.578 local terms energy: -393.578554 where: bonds (distance) C4'-P energy: -88.739 bonds (distance) P-C4' energy: -71.545 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -72.323 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1080.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.155737 (E_RNA) where: Base-Base interactions energy: -712.621 where: short stacking energy: -288.722 Base-Backbone interact. energy: -0.035 local terms energy: -369.500333 where: bonds (distance) C4'-P energy: -75.548 bonds (distance) P-C4' energy: -85.555 flat angles C4'-P-C4' energy: -77.157 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -75.250 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1033.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.042761 (E_RNA) where: Base-Base interactions energy: -691.473 where: short stacking energy: -279.176 Base-Backbone interact. energy: -0.168 local terms energy: -354.401966 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -74.456 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -903.705850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.705850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.521798 (E_RNA) where: Base-Base interactions energy: -611.889 where: short stacking energy: -247.723 Base-Backbone interact. energy: -0.543 local terms energy: -302.090174 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -74.593 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. 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: -719.167752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.167752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.625877 (E_RNA) where: Base-Base interactions energy: -457.457 where: short stacking energy: -188.630 Base-Backbone interact. energy: 0.751 local terms energy: -270.919869 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 8.458 (S_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: 415 Temperature: 0.900000 Total energy: -1605.221501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.221501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.206691 (E_RNA) where: Base-Base interactions energy: -1112.216 where: short stacking energy: -475.969 Base-Backbone interact. energy: -3.398 local terms energy: -495.592466 where: bonds (distance) C4'-P energy: -85.965 bonds (distance) P-C4' energy: -88.140 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -71.684 tors. eta vs tors. theta energy: -148.193 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1575.217313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.217313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.596662 (E_RNA) where: Base-Base interactions energy: -1092.746 where: short stacking energy: -459.801 Base-Backbone interact. energy: -2.134 local terms energy: -492.716862 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -91.131 flat angles C4'-P-C4' energy: -102.543 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -144.638 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1474.320076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.320076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.763231 (E_RNA) where: Base-Base interactions energy: -1030.099 where: short stacking energy: -428.968 Base-Backbone interact. energy: -1.168 local terms energy: -444.496103 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -96.953 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -121.401 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1394.697240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.697240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.516909 (E_RNA) where: Base-Base interactions energy: -948.554 where: short stacking energy: -381.048 Base-Backbone interact. energy: 3.059 local terms energy: -453.022426 where: bonds (distance) C4'-P energy: -102.680 bonds (distance) P-C4' energy: -82.133 flat angles C4'-P-C4' energy: -90.951 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -116.409 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1356.577890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.350614 (E_RNA) where: Base-Base interactions energy: -943.822 where: short stacking energy: -387.019 Base-Backbone interact. energy: 2.458 local terms energy: -420.986082 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -83.788 flat angles C4'-P-C4' energy: -89.164 flat angles P-C4'-P energy: -68.108 tors. eta vs tors. theta energy: -113.194 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1132.768108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.768108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.547200 (E_RNA) where: Base-Base interactions energy: -769.275 where: short stacking energy: -312.385 Base-Backbone interact. energy: -1.138 local terms energy: -368.134360 where: bonds (distance) C4'-P energy: -73.039 bonds (distance) P-C4' energy: -80.862 flat angles C4'-P-C4' energy: -91.752 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: 5.779 (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: 415 Temperature: 1.200000 Total energy: -1088.536649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.263894 (E_RNA) where: Base-Base interactions energy: -738.590 where: short stacking energy: -312.779 Base-Backbone interact. energy: -1.389 local terms energy: -356.284870 where: bonds (distance) C4'-P energy: -70.454 bonds (distance) P-C4' energy: -65.511 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -77.129 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1098.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.146853 (E_RNA) where: Base-Base interactions energy: -745.657 where: short stacking energy: -311.154 Base-Backbone interact. energy: -1.039 local terms energy: -361.450024 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -74.510 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -943.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.787081 (E_RNA) where: Base-Base interactions energy: -624.547 where: short stacking energy: -244.801 Base-Backbone interact. energy: -2.670 local terms energy: -327.569674 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -712.541611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.541611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.887970 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -179.059 Base-Backbone interact. energy: -0.491 local terms energy: -287.964648 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -84.421 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 8.346 (S_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: 416 Temperature: 0.900000 Total energy: -1582.192433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.192433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.445018 (E_RNA) where: Base-Base interactions energy: -1078.353 where: short stacking energy: -469.518 Base-Backbone interact. energy: -2.686 local terms energy: -506.406451 where: bonds (distance) C4'-P energy: -87.706 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -102.881 flat angles P-C4'-P energy: -74.800 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1594.540717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.540717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.881076 (E_RNA) where: Base-Base interactions energy: -1097.910 where: short stacking energy: -463.015 Base-Backbone interact. energy: -1.618 local terms energy: -509.352744 where: bonds (distance) C4'-P energy: -97.612 bonds (distance) P-C4' energy: -91.855 flat angles C4'-P-C4' energy: -106.646 flat angles P-C4'-P energy: -71.123 tors. eta vs tors. theta energy: -142.117 Dist. restrs. and SS energy: 14.340 (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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1468.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.836667 (E_RNA) where: Base-Base interactions energy: -1027.333 where: short stacking energy: -410.149 Base-Backbone interact. energy: -1.076 local terms energy: -442.427012 where: bonds (distance) C4'-P energy: -78.240 bonds (distance) P-C4' energy: -88.803 flat angles C4'-P-C4' energy: -102.440 flat angles P-C4'-P energy: -58.453 tors. eta vs tors. theta energy: -114.491 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1427.827163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.827163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.871606 (E_RNA) where: Base-Base interactions energy: -997.983 where: short stacking energy: -407.611 Base-Backbone interact. energy: -1.905 local terms energy: -431.983444 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -82.356 flat angles C4'-P-C4' energy: -87.434 flat angles P-C4'-P energy: -57.056 tors. eta vs tors. theta energy: -119.709 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1326.322003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.322003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.360685 (E_RNA) where: Base-Base interactions energy: -931.490 where: short stacking energy: -378.371 Base-Backbone interact. energy: 0.183 local terms energy: -402.053776 where: bonds (distance) C4'-P energy: -81.825 bonds (distance) P-C4' energy: -72.886 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -106.871 Dist. restrs. and SS energy: 7.039 (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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1169.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.098374 (E_RNA) where: Base-Base interactions energy: -789.963 where: short stacking energy: -324.636 Base-Backbone interact. energy: -1.333 local terms energy: -383.802144 where: bonds (distance) C4'-P energy: -77.311 bonds (distance) P-C4' energy: -86.203 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1129.362634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.362634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.732936 (E_RNA) where: Base-Base interactions energy: -755.711 where: short stacking energy: -319.693 Base-Backbone interact. energy: -0.644 local terms energy: -378.378294 where: bonds (distance) C4'-P energy: -80.930 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1057.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.084627 (E_RNA) where: Base-Base interactions energy: -710.279 where: short stacking energy: -282.905 Base-Backbone interact. energy: -1.970 local terms energy: -357.835346 where: bonds (distance) C4'-P energy: -89.898 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -81.046 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -931.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.305555 (E_RNA) where: Base-Base interactions energy: -609.149 where: short stacking energy: -269.767 Base-Backbone interact. energy: -5.644 local terms energy: -330.513142 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 13.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -700.647063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.647063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.253247 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -183.563 Base-Backbone interact. energy: -0.530 local terms energy: -303.054950 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -77.782 flat angles C4'-P-C4' energy: -80.862 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 12.606 (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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1620.578322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.578322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.801775 (E_RNA) where: Base-Base interactions energy: -1110.938 where: short stacking energy: -487.416 Base-Backbone interact. energy: -1.537 local terms energy: -512.326258 where: bonds (distance) C4'-P energy: -89.226 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -114.030 flat angles P-C4'-P energy: -79.094 tors. eta vs tors. theta energy: -143.159 Dist. restrs. and SS energy: 4.223 (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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1557.546660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.546660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.877775 (E_RNA) where: Base-Base interactions energy: -1081.329 where: short stacking energy: -481.994 Base-Backbone interact. energy: 3.356 local terms energy: -491.904559 where: bonds (distance) C4'-P energy: -83.484 bonds (distance) P-C4' energy: -90.195 flat angles C4'-P-C4' energy: -101.794 flat angles P-C4'-P energy: -66.703 tors. eta vs tors. theta energy: -149.729 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1486.558469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.558469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.386735 (E_RNA) where: Base-Base interactions energy: -1054.243 where: short stacking energy: -438.173 Base-Backbone interact. energy: -3.074 local terms energy: -432.069840 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -82.421 flat angles C4'-P-C4' energy: -90.220 flat angles P-C4'-P energy: -66.990 tors. eta vs tors. theta energy: -121.888 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1454.694571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.694571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.157069 (E_RNA) where: Base-Base interactions energy: -1008.661 where: short stacking energy: -405.938 Base-Backbone interact. energy: -2.403 local terms energy: -448.093033 where: bonds (distance) C4'-P energy: -93.933 bonds (distance) P-C4' energy: -88.611 flat angles C4'-P-C4' energy: -90.886 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -121.682 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1324.192320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.192320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.683150 (E_RNA) where: Base-Base interactions energy: -911.136 where: short stacking energy: -376.129 Base-Backbone interact. energy: -0.185 local terms energy: -417.362198 where: bonds (distance) C4'-P energy: -86.053 bonds (distance) P-C4' energy: -80.291 flat angles C4'-P-C4' energy: -89.767 flat angles P-C4'-P energy: -51.850 tors. eta vs tors. theta energy: -109.401 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1164.264075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.264075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.516543 (E_RNA) where: Base-Base interactions energy: -795.090 where: short stacking energy: -320.571 Base-Backbone interact. energy: -0.450 local terms energy: -375.976773 where: bonds (distance) C4'-P energy: -78.578 bonds (distance) P-C4' energy: -75.001 flat angles C4'-P-C4' energy: -78.021 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -84.047 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1084.175774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.175774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.377900 (E_RNA) where: Base-Base interactions energy: -733.855 where: short stacking energy: -292.909 Base-Backbone interact. energy: -2.208 local terms energy: -354.315786 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -84.056 flat angles P-C4'-P energy: -59.689 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1067.262905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.262905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.273864 (E_RNA) where: Base-Base interactions energy: -699.131 where: short stacking energy: -284.844 Base-Backbone interact. energy: -3.492 local terms energy: -374.650049 where: bonds (distance) C4'-P energy: -74.308 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: 10.011 (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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -950.437741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.437741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.262881 (E_RNA) where: Base-Base interactions energy: -633.476 where: short stacking energy: -257.308 Base-Backbone interact. energy: -2.243 local terms energy: -319.544293 where: bonds (distance) C4'-P energy: -82.508 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -79.931 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. 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: -699.640467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.640467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342678 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -190.842 Base-Backbone interact. energy: -2.193 local terms energy: -259.950833 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -70.991 flat angles C4'-P-C4' energy: -72.246 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1612.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.134101 (E_RNA) where: Base-Base interactions energy: -1118.688 where: short stacking energy: -465.226 Base-Backbone interact. energy: -0.979 local terms energy: -498.466911 where: bonds (distance) C4'-P energy: -91.625 bonds (distance) P-C4' energy: -83.777 flat angles C4'-P-C4' energy: -104.842 flat angles P-C4'-P energy: -75.706 tors. eta vs tors. theta energy: -142.517 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1547.337504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.337504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.242246 (E_RNA) where: Base-Base interactions energy: -1058.424 where: short stacking energy: -456.024 Base-Backbone interact. energy: -3.045 local terms energy: -500.772802 where: bonds (distance) C4'-P energy: -95.118 bonds (distance) P-C4' energy: -97.019 flat angles C4'-P-C4' energy: -101.406 flat angles P-C4'-P energy: -69.888 tors. eta vs tors. theta energy: -137.343 Dist. restrs. and SS energy: 14.905 (S_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: 418 Temperature: 1.000000 Total energy: -1515.819679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.819679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.347794 (E_RNA) where: Base-Base interactions energy: -1051.110 where: short stacking energy: -446.724 Base-Backbone interact. energy: -1.999 local terms energy: -465.238985 where: bonds (distance) C4'-P energy: -87.788 bonds (distance) P-C4' energy: -86.203 flat angles C4'-P-C4' energy: -103.181 flat angles P-C4'-P energy: -63.159 tors. eta vs tors. theta energy: -124.907 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1444.166529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.166529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.818995 (E_RNA) where: Base-Base interactions energy: -1003.161 where: short stacking energy: -401.835 Base-Backbone interact. energy: -3.521 local terms energy: -442.136878 where: bonds (distance) C4'-P energy: -83.754 bonds (distance) P-C4' energy: -87.622 flat angles C4'-P-C4' energy: -90.027 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -121.708 Dist. restrs. and SS energy: 4.652 (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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1323.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.803346 (E_RNA) where: Base-Base interactions energy: -897.640 where: short stacking energy: -361.930 Base-Backbone interact. energy: -1.893 local terms energy: -425.270435 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -102.126 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1132.403871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.403871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.780136 (E_RNA) where: Base-Base interactions energy: -737.622 where: short stacking energy: -305.766 Base-Backbone interact. energy: -1.803 local terms energy: -396.355292 where: bonds (distance) C4'-P energy: -88.516 bonds (distance) P-C4' energy: -90.999 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1118.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.212710 (E_RNA) where: Base-Base interactions energy: -737.490 where: short stacking energy: -306.083 Base-Backbone interact. energy: 0.639 local terms energy: -385.360942 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -85.590 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1061.657059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.657059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.321416 (E_RNA) where: Base-Base interactions energy: -716.758 where: short stacking energy: -294.845 Base-Backbone interact. energy: -1.640 local terms energy: -347.922860 where: bonds (distance) C4'-P energy: -76.439 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -899.318102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.102872 (E_RNA) where: Base-Base interactions energy: -613.573 where: short stacking energy: -260.586 Base-Backbone interact. energy: -0.762 local terms energy: -294.767793 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -75.437 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 9.785 (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: 418 Temperature: 1.350000 Total energy: -691.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.188367 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -166.154 Base-Backbone interact. energy: -1.434 local terms energy: -289.787440 where: bonds (distance) C4'-P energy: -75.687 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 9.769 (S_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: 419 Temperature: 0.900000 Total energy: -1595.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.264048 (E_RNA) where: Base-Base interactions energy: -1111.493 where: short stacking energy: -451.896 Base-Backbone interact. energy: -0.388 local terms energy: -490.382793 where: bonds (distance) C4'-P energy: -99.600 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -101.391 flat angles P-C4'-P energy: -69.864 tors. eta vs tors. theta energy: -140.531 Dist. restrs. and SS energy: 6.716 (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: 419 Temperature: 0.950000 Total energy: -1559.035015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.035015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.991710 (E_RNA) where: Base-Base interactions energy: -1094.718 where: short stacking energy: -451.468 Base-Backbone interact. energy: -2.176 local terms energy: -475.097887 where: bonds (distance) C4'-P energy: -84.915 bonds (distance) P-C4' energy: -84.279 flat angles C4'-P-C4' energy: -102.430 flat angles P-C4'-P energy: -61.031 tors. eta vs tors. theta energy: -142.442 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1457.910000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.910000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.194796 (E_RNA) where: Base-Base interactions energy: -1023.948 where: short stacking energy: -391.007 Base-Backbone interact. energy: -0.332 local terms energy: -435.914671 where: bonds (distance) C4'-P energy: -87.103 bonds (distance) P-C4' energy: -83.627 flat angles C4'-P-C4' energy: -93.374 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -114.758 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1482.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.468569 (E_RNA) where: Base-Base interactions energy: -1037.902 where: short stacking energy: -417.282 Base-Backbone interact. energy: -1.901 local terms energy: -445.665905 where: bonds (distance) C4'-P energy: -82.583 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -94.543 flat angles P-C4'-P energy: -68.303 tors. eta vs tors. theta energy: -117.830 Dist. restrs. and SS energy: 2.906 (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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1313.454095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.454095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.070509 (E_RNA) where: Base-Base interactions energy: -900.248 where: short stacking energy: -373.880 Base-Backbone interact. energy: -2.719 local terms energy: -415.103503 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -91.074 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -99.730 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1157.008903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.008903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.019549 (E_RNA) where: Base-Base interactions energy: -788.007 where: short stacking energy: -340.476 Base-Backbone interact. energy: -4.616 local terms energy: -372.396459 where: bonds (distance) C4'-P energy: -74.255 bonds (distance) P-C4' energy: -81.038 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -84.253 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1129.238840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.238840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.968910 (E_RNA) where: Base-Base interactions energy: -763.401 where: short stacking energy: -316.921 Base-Backbone interact. energy: -1.595 local terms energy: -366.973527 where: bonds (distance) C4'-P energy: -79.427 bonds (distance) P-C4' energy: -83.983 flat angles C4'-P-C4' energy: -77.364 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1019.468451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.468451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.495564 (E_RNA) where: Base-Base interactions energy: -703.657 where: short stacking energy: -271.863 Base-Backbone interact. energy: 1.088 local terms energy: -323.926270 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -56.640 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 7.027 (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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -900.722909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.722909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.131479 (E_RNA) where: Base-Base interactions energy: -598.645 where: short stacking energy: -262.070 Base-Backbone interact. energy: -1.660 local terms energy: -313.826598 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -77.939 flat angles C4'-P-C4' energy: -71.002 flat angles P-C4'-P energy: -53.557 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 13.409 (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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -709.977907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.977907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.809760 (E_RNA) where: Base-Base interactions energy: -470.285 where: short stacking energy: -200.040 Base-Backbone interact. energy: -1.033 local terms energy: -255.491026 where: bonds (distance) C4'-P energy: -88.002 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 16.832 (S_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: 420 Temperature: 0.900000 Total energy: -1617.836259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.836259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.377198 (E_RNA) where: Base-Base interactions energy: -1126.500 where: short stacking energy: -472.877 Base-Backbone interact. energy: -1.650 local terms energy: -497.227348 where: bonds (distance) C4'-P energy: -91.376 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -103.479 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -139.135 Dist. restrs. and SS energy: 7.541 (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: 420 Temperature: 0.950000 Total energy: -1539.279604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.279604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.340779 (E_RNA) where: Base-Base interactions energy: -1074.354 where: short stacking energy: -471.184 Base-Backbone interact. energy: -2.005 local terms energy: -474.982319 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -88.812 flat angles C4'-P-C4' energy: -101.069 flat angles P-C4'-P energy: -74.110 tors. eta vs tors. theta energy: -138.387 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1530.737851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.737851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.022811 (E_RNA) where: Base-Base interactions energy: -1072.629 where: short stacking energy: -437.892 Base-Backbone interact. energy: -2.436 local terms energy: -460.957900 where: bonds (distance) C4'-P energy: -85.550 bonds (distance) P-C4' energy: -95.152 flat angles C4'-P-C4' energy: -101.547 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -127.604 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1397.802837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.802837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.682893 (E_RNA) where: Base-Base interactions energy: -967.367 where: short stacking energy: -392.908 Base-Backbone interact. energy: -5.546 local terms energy: -426.770441 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -77.675 flat angles C4'-P-C4' energy: -104.447 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -108.184 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1334.397544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.397544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.210001 (E_RNA) where: Base-Base interactions energy: -930.930 where: short stacking energy: -385.778 Base-Backbone interact. energy: 1.394 local terms energy: -407.674015 where: bonds (distance) C4'-P energy: -78.551 bonds (distance) P-C4' energy: -65.363 flat angles C4'-P-C4' energy: -93.725 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1175.365562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.365562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.687635 (E_RNA) where: Base-Base interactions energy: -795.877 where: short stacking energy: -323.560 Base-Backbone interact. energy: -2.387 local terms energy: -380.423582 where: bonds (distance) C4'-P energy: -76.162 bonds (distance) P-C4' energy: -82.946 flat angles C4'-P-C4' energy: -91.169 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -79.948 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1097.470638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.470638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.635111 (E_RNA) where: Base-Base interactions energy: -737.319 where: short stacking energy: -311.993 Base-Backbone interact. energy: 2.537 local terms energy: -364.853103 where: bonds (distance) C4'-P energy: -87.956 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -46.588 tors. eta vs tors. theta energy: -71.717 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1011.573804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.573804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.855321 (E_RNA) where: Base-Base interactions energy: -695.045 where: short stacking energy: -268.911 Base-Backbone interact. energy: -3.271 local terms energy: -318.538843 where: bonds (distance) C4'-P energy: -67.767 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -68.694 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -886.224619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980665 (E_RNA) where: Base-Base interactions energy: -589.909 where: short stacking energy: -224.233 Base-Backbone interact. energy: 0.884 local terms energy: -306.955214 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -85.559 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 9.756 (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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -683.907814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.907814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.472504 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -165.388 Base-Backbone interact. energy: 3.918 local terms energy: -276.470207 where: bonds (distance) C4'-P energy: -73.853 bonds (distance) P-C4' energy: -71.864 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 10.565 (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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1608.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.197608 (E_RNA) where: Base-Base interactions energy: -1131.522 where: short stacking energy: -480.450 Base-Backbone interact. energy: -1.796 local terms energy: -484.879393 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -98.970 flat angles C4'-P-C4' energy: -98.635 flat angles P-C4'-P energy: -73.955 tors. eta vs tors. theta energy: -141.501 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1543.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.575587 (E_RNA) where: Base-Base interactions energy: -1069.401 where: short stacking energy: -460.486 Base-Backbone interact. energy: -0.283 local terms energy: -489.891402 where: bonds (distance) C4'-P energy: -83.538 bonds (distance) P-C4' energy: -92.471 flat angles C4'-P-C4' energy: -111.884 flat angles P-C4'-P energy: -67.678 tors. eta vs tors. theta energy: -134.321 Dist. restrs. and SS energy: 16.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1499.653787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.653787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.049981 (E_RNA) where: Base-Base interactions energy: -1048.390 where: short stacking energy: -431.604 Base-Backbone interact. energy: 2.038 local terms energy: -456.698045 where: bonds (distance) C4'-P energy: -80.165 bonds (distance) P-C4' energy: -91.945 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -124.004 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1391.589168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.589168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.478286 (E_RNA) where: Base-Base interactions energy: -964.372 where: short stacking energy: -409.851 Base-Backbone interact. energy: -4.324 local terms energy: -424.782153 where: bonds (distance) C4'-P energy: -86.738 bonds (distance) P-C4' energy: -84.365 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1374.971266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.971266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.905332 (E_RNA) where: Base-Base interactions energy: -978.472 where: short stacking energy: -399.628 Base-Backbone interact. energy: 0.484 local terms energy: -401.916941 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -118.630 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1171.252841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.252841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.009155 (E_RNA) where: Base-Base interactions energy: -787.235 where: short stacking energy: -328.269 Base-Backbone interact. energy: 1.420 local terms energy: -391.194054 where: bonds (distance) C4'-P energy: -80.116 bonds (distance) P-C4' energy: -96.698 flat angles C4'-P-C4' energy: -88.850 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -76.436 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1128.143511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.143511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.920489 (E_RNA) where: Base-Base interactions energy: -766.154 where: short stacking energy: -330.493 Base-Backbone interact. energy: -1.309 local terms energy: -365.457020 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -77.045 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1009.159268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.159268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.849579 (E_RNA) where: Base-Base interactions energy: -669.488 where: short stacking energy: -279.660 Base-Backbone interact. energy: 3.245 local terms energy: -353.605842 where: bonds (distance) C4'-P energy: -83.414 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -94.771 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: 10.690 (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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -898.477489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.477489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.558880 (E_RNA) where: Base-Base interactions energy: -599.830 where: short stacking energy: -233.573 Base-Backbone interact. energy: -3.053 local terms energy: -305.675693 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -80.323 flat angles C4'-P-C4' energy: -67.105 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -679.666437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.097094 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.182 local terms energy: -294.389651 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -50.654 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 12.431 (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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1603.720458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.720458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.166142 (E_RNA) where: Base-Base interactions energy: -1123.354 where: short stacking energy: -485.313 Base-Backbone interact. energy: -1.047 local terms energy: -486.764976 where: bonds (distance) C4'-P energy: -83.388 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -101.016 flat angles P-C4'-P energy: -68.414 tors. eta vs tors. theta energy: -146.076 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1549.065711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.065711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.509673 (E_RNA) where: Base-Base interactions energy: -1071.864 where: short stacking energy: -444.374 Base-Backbone interact. energy: -2.390 local terms energy: -488.255286 where: bonds (distance) C4'-P energy: -90.373 bonds (distance) P-C4' energy: -86.979 flat angles C4'-P-C4' energy: -103.757 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -146.537 Dist. restrs. and SS energy: 13.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1492.886786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.886786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.087799 (E_RNA) where: Base-Base interactions energy: -1053.994 where: short stacking energy: -431.109 Base-Backbone interact. energy: -1.861 local terms energy: -449.232714 where: bonds (distance) C4'-P energy: -87.927 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -87.252 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -126.091 Dist. restrs. and SS energy: 12.201 (S_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: 422 Temperature: 1.050000 Total energy: -1374.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.216271 (E_RNA) where: Base-Base interactions energy: -976.010 where: short stacking energy: -408.885 Base-Backbone interact. energy: 1.159 local terms energy: -401.365243 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -71.950 flat angles C4'-P-C4' energy: -95.763 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -103.059 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1343.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.108236 (E_RNA) where: Base-Base interactions energy: -932.959 where: short stacking energy: -390.165 Base-Backbone interact. energy: -2.103 local terms energy: -411.046456 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -83.191 flat angles C4'-P-C4' energy: -94.306 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -106.525 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1158.407438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.407438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.417742 (E_RNA) where: Base-Base interactions energy: -785.495 where: short stacking energy: -327.646 Base-Backbone interact. energy: -2.182 local terms energy: -375.740730 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -84.413 flat angles C4'-P-C4' energy: -86.122 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1036.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.610763 (E_RNA) where: Base-Base interactions energy: -721.762 where: short stacking energy: -291.464 Base-Backbone interact. energy: 2.069 local terms energy: -324.917643 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -85.773 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 7.722 (S_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: -1056.209040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.209040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.618541 (E_RNA) where: Base-Base interactions energy: -717.881 where: short stacking energy: -301.963 Base-Backbone interact. energy: -0.676 local terms energy: -339.061671 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -73.657 flat angles C4'-P-C4' energy: -80.979 flat angles P-C4'-P energy: -52.730 tors. eta vs tors. theta energy: -59.157 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -933.984773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.984773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.738560 (E_RNA) where: Base-Base interactions energy: -620.959 where: short stacking energy: -268.143 Base-Backbone interact. energy: -1.608 local terms energy: -318.171364 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -77.995 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 6.754 (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: 422 Temperature: 1.350000 Total energy: -715.291163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.291163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.974882 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -182.739 Base-Backbone interact. energy: 1.763 local terms energy: -298.721602 where: bonds (distance) C4'-P energy: -78.074 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 17.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1623.418452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.418452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.263590 (E_RNA) where: Base-Base interactions energy: -1127.538 where: short stacking energy: -470.956 Base-Backbone interact. energy: -4.955 local terms energy: -497.771133 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -88.549 flat angles C4'-P-C4' energy: -99.856 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -137.511 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1566.407217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.407217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.987813 (E_RNA) where: Base-Base interactions energy: -1097.843 where: short stacking energy: -450.696 Base-Backbone interact. energy: -2.158 local terms energy: -479.987662 where: bonds (distance) C4'-P energy: -87.304 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -146.082 Dist. restrs. and SS energy: 13.581 (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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1549.406282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.406282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.367386 (E_RNA) where: Base-Base interactions energy: -1082.363 where: short stacking energy: -439.573 Base-Backbone interact. energy: -4.689 local terms energy: -473.315601 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -99.815 flat angles P-C4'-P energy: -66.441 tors. eta vs tors. theta energy: -130.277 Dist. restrs. and SS energy: 10.961 (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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1386.888733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.888733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.074328 (E_RNA) where: Base-Base interactions energy: -941.786 where: short stacking energy: -382.634 Base-Backbone interact. energy: -2.992 local terms energy: -444.296070 where: bonds (distance) C4'-P energy: -74.475 bonds (distance) P-C4' energy: -93.590 flat angles C4'-P-C4' energy: -98.563 flat angles P-C4'-P energy: -68.861 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1386.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.354651 (E_RNA) where: Base-Base interactions energy: -959.173 where: short stacking energy: -400.160 Base-Backbone interact. energy: -1.912 local terms energy: -427.269494 where: bonds (distance) C4'-P energy: -80.601 bonds (distance) P-C4' energy: -86.524 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -113.610 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1114.635085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.635085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.335446 (E_RNA) where: Base-Base interactions energy: -739.304 where: short stacking energy: -296.989 Base-Backbone interact. energy: -2.481 local terms energy: -374.550732 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -92.296 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -57.830 tors. eta vs tors. theta energy: -85.022 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1051.188952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.188952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.140577 (E_RNA) where: Base-Base interactions energy: -688.626 where: short stacking energy: -290.360 Base-Backbone interact. energy: -0.940 local terms energy: -370.574754 where: bonds (distance) C4'-P energy: -73.937 bonds (distance) P-C4' energy: -87.544 flat angles C4'-P-C4' energy: -90.540 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1039.827298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.827298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.766613 (E_RNA) where: Base-Base interactions energy: -706.239 where: short stacking energy: -298.162 Base-Backbone interact. energy: 2.104 local terms energy: -339.631615 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -75.293 flat angles C4'-P-C4' energy: -76.567 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 3.939 (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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -954.200764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.200764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.423202 (E_RNA) where: Base-Base interactions energy: -629.678 where: short stacking energy: -277.566 Base-Backbone interact. energy: -2.041 local terms energy: -334.704338 where: bonds (distance) C4'-P energy: -75.573 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -78.009 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 12.222 (S_DIST_RNA) chem. 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: -628.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.818133 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.616 local terms energy: -273.099172 where: bonds (distance) C4'-P energy: -82.396 bonds (distance) P-C4' energy: -71.691 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 11.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1614.107345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.107345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.323304 (E_RNA) where: Base-Base interactions energy: -1119.447 where: short stacking energy: -495.695 Base-Backbone interact. energy: 0.103 local terms energy: -507.978491 where: bonds (distance) C4'-P energy: -80.861 bonds (distance) P-C4' energy: -91.742 flat angles C4'-P-C4' energy: -113.863 flat angles P-C4'-P energy: -70.704 tors. eta vs tors. theta energy: -150.809 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1571.101505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.101505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.267948 (E_RNA) where: Base-Base interactions energy: -1091.056 where: short stacking energy: -460.049 Base-Backbone interact. energy: -3.009 local terms energy: -483.202765 where: bonds (distance) C4'-P energy: -86.518 bonds (distance) P-C4' energy: -80.144 flat angles C4'-P-C4' energy: -103.828 flat angles P-C4'-P energy: -65.858 tors. eta vs tors. theta energy: -146.854 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1537.389427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.088855 (E_RNA) where: Base-Base interactions energy: -1084.471 where: short stacking energy: -442.025 Base-Backbone interact. energy: -0.689 local terms energy: -456.928267 where: bonds (distance) C4'-P energy: -85.417 bonds (distance) P-C4' energy: -81.556 flat angles C4'-P-C4' energy: -96.765 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -123.580 Dist. restrs. and SS energy: 4.699 (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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1419.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.195349 (E_RNA) where: Base-Base interactions energy: -997.182 where: short stacking energy: -387.917 Base-Backbone interact. energy: -3.179 local terms energy: -420.833808 where: bonds (distance) C4'-P energy: -87.574 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -95.295 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -111.265 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1365.711776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.711776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.485258 (E_RNA) where: Base-Base interactions energy: -945.472 where: short stacking energy: -385.597 Base-Backbone interact. energy: -2.332 local terms energy: -421.681105 where: bonds (distance) C4'-P energy: -79.506 bonds (distance) P-C4' energy: -76.307 flat angles C4'-P-C4' energy: -81.914 flat angles P-C4'-P energy: -71.212 tors. eta vs tors. theta energy: -112.743 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1106.494834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.494834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.395009 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -322.012 Base-Backbone interact. energy: -1.969 local terms energy: -362.190006 where: bonds (distance) C4'-P energy: -88.762 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -76.319 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1100.985782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.985782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.779540 (E_RNA) where: Base-Base interactions energy: -738.597 where: short stacking energy: -302.038 Base-Backbone interact. energy: 0.013 local terms energy: -372.195912 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -80.977 flat angles C4'-P-C4' energy: -83.262 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: 9.794 (S_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: 424 Temperature: 1.250000 Total energy: -1034.338963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.338963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.123653 (E_RNA) where: Base-Base interactions energy: -682.019 where: short stacking energy: -290.553 Base-Backbone interact. energy: -0.386 local terms energy: -357.719449 where: bonds (distance) C4'-P energy: -77.887 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -75.996 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -69.483 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: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -872.710830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.710830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.508270 (E_RNA) where: Base-Base interactions energy: -566.721 where: short stacking energy: -252.820 Base-Backbone interact. energy: 8.363 local terms energy: -324.150709 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -72.921 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -677.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.906870 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -215.032 Base-Backbone interact. energy: -1.192 local terms energy: -289.228290 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -81.146 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1605.166078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.166078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.625637 (E_RNA) where: Base-Base interactions energy: -1103.657 where: short stacking energy: -480.684 Base-Backbone interact. energy: -4.519 local terms energy: -506.450187 where: bonds (distance) C4'-P energy: -95.662 bonds (distance) P-C4' energy: -95.353 flat angles C4'-P-C4' energy: -102.281 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -147.817 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1557.588936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.588936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.146802 (E_RNA) where: Base-Base interactions energy: -1084.139 where: short stacking energy: -446.082 Base-Backbone interact. energy: -1.946 local terms energy: -476.061794 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -89.388 flat angles C4'-P-C4' energy: -100.517 flat angles P-C4'-P energy: -64.840 tors. eta vs tors. theta energy: -130.136 Dist. restrs. and SS energy: 4.558 (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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1532.971097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.971097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.151557 (E_RNA) where: Base-Base interactions energy: -1074.055 where: short stacking energy: -440.490 Base-Backbone interact. energy: 0.499 local terms energy: -462.595992 where: bonds (distance) C4'-P energy: -80.979 bonds (distance) P-C4' energy: -94.109 flat angles C4'-P-C4' energy: -101.798 flat angles P-C4'-P energy: -58.179 tors. eta vs tors. theta energy: -127.532 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1452.452720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.452720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.314132 (E_RNA) where: Base-Base interactions energy: -1011.326 where: short stacking energy: -408.082 Base-Backbone interact. energy: 0.620 local terms energy: -444.607530 where: bonds (distance) C4'-P energy: -83.720 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -71.858 tors. eta vs tors. theta energy: -116.166 Dist. restrs. and SS energy: 2.861 (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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1405.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.871653 (E_RNA) where: Base-Base interactions energy: -960.326 where: short stacking energy: -427.506 Base-Backbone interact. energy: 1.446 local terms energy: -452.991658 where: bonds (distance) C4'-P energy: -83.817 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -102.788 flat angles P-C4'-P energy: -57.979 tors. eta vs tors. theta energy: -129.633 Dist. restrs. and SS energy: 6.002 (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: 425 Temperature: 1.150000 Total energy: -1165.807387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.807387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.216460 (E_RNA) where: Base-Base interactions energy: -797.590 where: short stacking energy: -347.177 Base-Backbone interact. energy: 1.986 local terms energy: -372.612465 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -85.703 flat angles P-C4'-P energy: -66.064 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1098.963564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.963564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.773356 (E_RNA) where: Base-Base interactions energy: -737.538 where: short stacking energy: -297.543 Base-Backbone interact. energy: -2.252 local terms energy: -366.983336 where: bonds (distance) C4'-P energy: -84.957 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -81.362 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: 7.810 (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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -982.291427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.291427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.088222 (E_RNA) where: Base-Base interactions energy: -633.921 where: short stacking energy: -272.650 Base-Backbone interact. energy: -1.506 local terms energy: -355.661023 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -92.635 flat angles C4'-P-C4' energy: -92.079 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -855.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.225432 (E_RNA) where: Base-Base interactions energy: -577.837 where: short stacking energy: -243.755 Base-Backbone interact. energy: -2.540 local terms energy: -285.848266 where: bonds (distance) C4'-P energy: -67.359 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -72.280 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 10.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -696.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.649713 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -201.306 Base-Backbone interact. energy: -0.330 local terms energy: -262.167736 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -68.197 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1599.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.949564 (E_RNA) where: Base-Base interactions energy: -1107.621 where: short stacking energy: -488.943 Base-Backbone interact. energy: -1.661 local terms energy: -501.667603 where: bonds (distance) C4'-P energy: -87.093 bonds (distance) P-C4' energy: -92.158 flat angles C4'-P-C4' energy: -106.942 flat angles P-C4'-P energy: -71.917 tors. eta vs tors. theta energy: -143.558 Dist. restrs. and SS energy: 11.616 (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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1556.952626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.340730 (E_RNA) where: Base-Base interactions energy: -1074.359 where: short stacking energy: -452.301 Base-Backbone interact. energy: -2.014 local terms energy: -492.968484 where: bonds (distance) C4'-P energy: -87.588 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -104.749 flat angles P-C4'-P energy: -70.791 tors. eta vs tors. theta energy: -143.826 Dist. restrs. and SS energy: 12.388 (S_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: 426 Temperature: 1.000000 Total energy: -1516.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.401605 (E_RNA) where: Base-Base interactions energy: -1039.985 where: short stacking energy: -431.085 Base-Backbone interact. energy: -0.201 local terms energy: -483.215273 where: bonds (distance) C4'-P energy: -88.102 bonds (distance) P-C4' energy: -87.381 flat angles C4'-P-C4' energy: -104.240 flat angles P-C4'-P energy: -67.875 tors. eta vs tors. theta energy: -135.617 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: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1441.793928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.793928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.918634 (E_RNA) where: Base-Base interactions energy: -1010.381 where: short stacking energy: -436.185 Base-Backbone interact. energy: -3.830 local terms energy: -428.707617 where: bonds (distance) C4'-P energy: -81.263 bonds (distance) P-C4' energy: -95.448 flat angles C4'-P-C4' energy: -84.290 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -116.618 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1348.331101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.758463 (E_RNA) where: Base-Base interactions energy: -934.649 where: short stacking energy: -396.020 Base-Backbone interact. energy: -1.239 local terms energy: -413.871051 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -80.189 flat angles C4'-P-C4' energy: -105.283 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -106.877 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1181.019263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.019263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.838159 (E_RNA) where: Base-Base interactions energy: -795.512 where: short stacking energy: -350.452 Base-Backbone interact. energy: -3.215 local terms energy: -385.111068 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -80.092 flat angles C4'-P-C4' energy: -90.153 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -101.622 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1124.999842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.572894 (E_RNA) where: Base-Base interactions energy: -764.310 where: short stacking energy: -317.220 Base-Backbone interact. energy: -3.467 local terms energy: -361.795809 where: bonds (distance) C4'-P energy: -81.499 bonds (distance) P-C4' energy: -75.579 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -978.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.114329 (E_RNA) where: Base-Base interactions energy: -640.553 where: short stacking energy: -266.818 Base-Backbone interact. energy: -1.210 local terms energy: -349.351292 where: bonds (distance) C4'-P energy: -75.505 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -84.281 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -908.228348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.228348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.211367 (E_RNA) where: Base-Base interactions energy: -601.560 where: short stacking energy: -234.916 Base-Backbone interact. energy: -3.038 local terms energy: -308.613542 where: bonds (distance) C4'-P energy: -77.947 bonds (distance) P-C4' energy: -76.634 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -690.456699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.456699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.529841 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -207.381 Base-Backbone interact. energy: 1.333 local terms energy: -260.185879 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. 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: -1618.160125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.160125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.237432 (E_RNA) where: Base-Base interactions energy: -1133.890 where: short stacking energy: -481.115 Base-Backbone interact. energy: -2.429 local terms energy: -493.919230 where: bonds (distance) C4'-P energy: -85.818 bonds (distance) P-C4' energy: -89.925 flat angles C4'-P-C4' energy: -101.366 flat angles P-C4'-P energy: -73.639 tors. eta vs tors. theta energy: -143.172 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1532.066046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.066046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.339572 (E_RNA) where: Base-Base interactions energy: -1052.826 where: short stacking energy: -459.651 Base-Backbone interact. energy: 2.129 local terms energy: -486.642254 where: bonds (distance) C4'-P energy: -83.392 bonds (distance) P-C4' energy: -96.667 flat angles C4'-P-C4' energy: -105.173 flat angles P-C4'-P energy: -65.559 tors. eta vs tors. theta energy: -135.850 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1511.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.333249 (E_RNA) where: Base-Base interactions energy: -1047.037 where: short stacking energy: -434.811 Base-Backbone interact. energy: -2.692 local terms energy: -471.604214 where: bonds (distance) C4'-P energy: -83.720 bonds (distance) P-C4' energy: -85.885 flat angles C4'-P-C4' energy: -107.560 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -128.493 Dist. restrs. and SS energy: 9.350 (S_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: -1456.223490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.223490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.837300 (E_RNA) where: Base-Base interactions energy: -1032.649 where: short stacking energy: -410.906 Base-Backbone interact. energy: 1.147 local terms energy: -427.335173 where: bonds (distance) C4'-P energy: -88.171 bonds (distance) P-C4' energy: -78.396 flat angles C4'-P-C4' energy: -91.277 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -116.910 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1342.945948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.945948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.202984 (E_RNA) where: Base-Base interactions energy: -903.255 where: short stacking energy: -405.565 Base-Backbone interact. energy: -1.632 local terms energy: -440.315794 where: bonds (distance) C4'-P energy: -77.801 bonds (distance) P-C4' energy: -82.614 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -69.189 tors. eta vs tors. theta energy: -121.169 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1247.495380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.495380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.996591 (E_RNA) where: Base-Base interactions energy: -838.869 where: short stacking energy: -333.607 Base-Backbone interact. energy: -1.961 local terms energy: -409.166724 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -87.600 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -109.250 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1186.054441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.054441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.935173 (E_RNA) where: Base-Base interactions energy: -797.542 where: short stacking energy: -322.222 Base-Backbone interact. energy: -1.589 local terms energy: -391.803502 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -91.566 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -91.329 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -948.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.046824 (E_RNA) where: Base-Base interactions energy: -619.133 where: short stacking energy: -268.265 Base-Backbone interact. energy: 2.156 local terms energy: -346.069698 where: bonds (distance) C4'-P energy: -75.365 bonds (distance) P-C4' energy: -85.620 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 15.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -907.351378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.208961 (E_RNA) where: Base-Base interactions energy: -611.986 where: short stacking energy: -242.117 Base-Backbone interact. energy: -1.553 local terms energy: -303.669448 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -73.964 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 9.858 (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: 427 Temperature: 1.350000 Total energy: -735.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.051760 (E_RNA) where: Base-Base interactions energy: -453.699 where: short stacking energy: -181.560 Base-Backbone interact. energy: 1.147 local terms energy: -294.499866 where: bonds (distance) C4'-P energy: -82.246 bonds (distance) P-C4' energy: -63.700 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. 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: -1614.378854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.378854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.195589 (E_RNA) where: Base-Base interactions energy: -1128.735 where: short stacking energy: -461.943 Base-Backbone interact. energy: 3.353 local terms energy: -502.813760 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -92.790 flat angles C4'-P-C4' energy: -103.634 flat angles P-C4'-P energy: -76.792 tors. eta vs tors. theta energy: -144.017 Dist. restrs. and SS energy: 13.817 (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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1582.103988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.103988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.881151 (E_RNA) where: Base-Base interactions energy: -1096.528 where: short stacking energy: -463.926 Base-Backbone interact. energy: 1.277 local terms energy: -491.630618 where: bonds (distance) C4'-P energy: -89.985 bonds (distance) P-C4' energy: -88.023 flat angles C4'-P-C4' energy: -100.989 flat angles P-C4'-P energy: -72.653 tors. eta vs tors. theta energy: -139.981 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1500.946370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.946370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.806981 (E_RNA) where: Base-Base interactions energy: -1036.044 where: short stacking energy: -422.407 Base-Backbone interact. energy: -2.513 local terms energy: -472.249702 where: bonds (distance) C4'-P energy: -91.510 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -128.849 Dist. restrs. and SS energy: 9.861 (S_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: 428 Temperature: 1.050000 Total energy: -1445.932483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.932483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.025364 (E_RNA) where: Base-Base interactions energy: -1002.856 where: short stacking energy: -406.775 Base-Backbone interact. energy: -2.799 local terms energy: -442.370575 where: bonds (distance) C4'-P energy: -88.624 bonds (distance) P-C4' energy: -81.240 flat angles C4'-P-C4' energy: -95.877 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -112.976 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1366.717780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.717780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.820418 (E_RNA) where: Base-Base interactions energy: -926.520 where: short stacking energy: -407.557 Base-Backbone interact. energy: -2.014 local terms energy: -442.286368 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -102.069 flat angles P-C4'-P energy: -60.790 tors. eta vs tors. theta energy: -137.403 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1238.192560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.192560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.138660 (E_RNA) where: Base-Base interactions energy: -842.085 where: short stacking energy: -345.296 Base-Backbone interact. energy: -0.986 local terms energy: -401.067437 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -84.546 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -88.190 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1195.336608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.336608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.364513 (E_RNA) where: Base-Base interactions energy: -790.117 where: short stacking energy: -338.517 Base-Backbone interact. energy: -1.817 local terms energy: -408.430312 where: bonds (distance) C4'-P energy: -84.300 bonds (distance) P-C4' energy: -73.915 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -107.062 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -999.086814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.086814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.317260 (E_RNA) where: Base-Base interactions energy: -641.974 where: short stacking energy: -267.152 Base-Backbone interact. energy: -0.728 local terms energy: -363.615168 where: bonds (distance) C4'-P energy: -85.902 bonds (distance) P-C4' energy: -85.240 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -52.012 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -866.301205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.301205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.199514 (E_RNA) where: Base-Base interactions energy: -581.125 where: short stacking energy: -232.675 Base-Backbone interact. energy: -1.057 local terms energy: -296.017973 where: bonds (distance) C4'-P energy: -82.488 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -704.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.223687 (E_RNA) where: Base-Base interactions energy: -456.260 where: short stacking energy: -182.470 Base-Backbone interact. energy: -0.949 local terms energy: -264.014397 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -76.020 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 16.960 (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: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1602.070082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.070082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.194150 (E_RNA) where: Base-Base interactions energy: -1099.713 where: short stacking energy: -462.595 Base-Backbone interact. energy: -4.148 local terms energy: -514.333548 where: bonds (distance) C4'-P energy: -93.935 bonds (distance) P-C4' energy: -92.003 flat angles C4'-P-C4' energy: -113.431 flat angles P-C4'-P energy: -74.031 tors. eta vs tors. theta energy: -140.932 Dist. restrs. and SS energy: 16.124 (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: 429 Temperature: 0.950000 Total energy: -1588.958374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.958374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.564435 (E_RNA) where: Base-Base interactions energy: -1093.883 where: short stacking energy: -462.113 Base-Backbone interact. energy: -2.704 local terms energy: -497.977523 where: bonds (distance) C4'-P energy: -90.594 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -102.305 flat angles P-C4'-P energy: -68.338 tors. eta vs tors. theta energy: -144.259 Dist. restrs. and SS energy: 5.606 (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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1521.953798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.953798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.815251 (E_RNA) where: Base-Base interactions energy: -1070.139 where: short stacking energy: -445.706 Base-Backbone interact. energy: -1.438 local terms energy: -460.238497 where: bonds (distance) C4'-P energy: -82.883 bonds (distance) P-C4' energy: -90.145 flat angles C4'-P-C4' energy: -105.438 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -130.863 Dist. restrs. and SS energy: 9.861 (S_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: 429 Temperature: 1.050000 Total energy: -1410.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.689846 (E_RNA) where: Base-Base interactions energy: -967.629 where: short stacking energy: -387.417 Base-Backbone interact. energy: -5.382 local terms energy: -440.679112 where: bonds (distance) C4'-P energy: -91.585 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -96.660 flat angles P-C4'-P energy: -71.069 tors. eta vs tors. theta energy: -101.353 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1335.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.246476 (E_RNA) where: Base-Base interactions energy: -918.885 where: short stacking energy: -392.415 Base-Backbone interact. energy: -1.931 local terms energy: -419.429691 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -92.897 flat angles C4'-P-C4' energy: -93.935 flat angles P-C4'-P energy: -53.539 tors. eta vs tors. theta energy: -114.034 Dist. restrs. and SS energy: 4.720 (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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1257.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.529006 (E_RNA) where: Base-Base interactions energy: -874.020 where: short stacking energy: -352.448 Base-Backbone interact. energy: -2.422 local terms energy: -387.087053 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -101.839 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1159.001956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.001956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.505481 (E_RNA) where: Base-Base interactions energy: -804.687 where: short stacking energy: -322.645 Base-Backbone interact. energy: 2.479 local terms energy: -363.297891 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -81.781 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -92.988 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -963.966119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.966119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.345340 (E_RNA) where: Base-Base interactions energy: -641.945 where: short stacking energy: -242.659 Base-Backbone interact. energy: 0.144 local terms energy: -328.544077 where: bonds (distance) C4'-P energy: -78.388 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -85.951 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 6.379 (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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -811.859293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.859293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.139640 (E_RNA) where: Base-Base interactions energy: -503.319 where: short stacking energy: -215.384 Base-Backbone interact. energy: -1.155 local terms energy: -322.664866 where: bonds (distance) C4'-P energy: -80.568 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -73.141 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 15.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -718.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.418753 (E_RNA) where: Base-Base interactions energy: -463.032 where: short stacking energy: -210.557 Base-Backbone interact. energy: 2.452 local terms energy: -273.838910 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -68.339 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. 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: -1614.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.231921 (E_RNA) where: Base-Base interactions energy: -1117.882 where: short stacking energy: -478.918 Base-Backbone interact. energy: -2.348 local terms energy: -507.001887 where: bonds (distance) C4'-P energy: -92.426 bonds (distance) P-C4' energy: -100.595 flat angles C4'-P-C4' energy: -104.515 flat angles P-C4'-P energy: -68.306 tors. eta vs tors. theta energy: -141.160 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1554.672671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.672671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.274303 (E_RNA) where: Base-Base interactions energy: -1066.497 where: short stacking energy: -440.468 Base-Backbone interact. energy: -2.676 local terms energy: -494.101998 where: bonds (distance) C4'-P energy: -83.802 bonds (distance) P-C4' energy: -91.510 flat angles C4'-P-C4' energy: -104.961 flat angles P-C4'-P energy: -71.567 tors. eta vs tors. theta energy: -142.261 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1538.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.979712 (E_RNA) where: Base-Base interactions energy: -1083.156 where: short stacking energy: -457.201 Base-Backbone interact. energy: -0.457 local terms energy: -466.366732 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -99.312 flat angles C4'-P-C4' energy: -91.457 flat angles P-C4'-P energy: -64.568 tors. eta vs tors. theta energy: -136.524 Dist. restrs. and SS energy: 11.522 (S_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: 430 Temperature: 1.050000 Total energy: -1406.912435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.912435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.225218 (E_RNA) where: Base-Base interactions energy: -977.295 where: short stacking energy: -394.458 Base-Backbone interact. energy: 1.795 local terms energy: -433.725039 where: bonds (distance) C4'-P energy: -78.713 bonds (distance) P-C4' energy: -85.116 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -63.677 tors. eta vs tors. theta energy: -110.716 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1340.732479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.732479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.649825 (E_RNA) where: Base-Base interactions energy: -919.422 where: short stacking energy: -397.771 Base-Backbone interact. energy: -0.935 local terms energy: -426.292859 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -97.734 flat angles C4'-P-C4' energy: -94.392 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1301.605735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.605735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.111602 (E_RNA) where: Base-Base interactions energy: -904.800 where: short stacking energy: -381.521 Base-Backbone interact. energy: 3.295 local terms energy: -402.606901 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -83.403 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -106.512 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1187.680665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.680665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.345695 (E_RNA) where: Base-Base interactions energy: -795.215 where: short stacking energy: -310.050 Base-Backbone interact. energy: -1.693 local terms energy: -394.437137 where: bonds (distance) C4'-P energy: -81.632 bonds (distance) P-C4' energy: -68.501 flat angles C4'-P-C4' energy: -99.787 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -96.510 Dist. restrs. and SS energy: 3.665 (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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -957.457911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.457911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.994251 (E_RNA) where: Base-Base interactions energy: -638.873 where: short stacking energy: -280.658 Base-Backbone interact. energy: 1.770 local terms energy: -335.890684 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: 15.536 (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: 430 Temperature: 1.300000 Total energy: -831.607269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.607269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.484763 (E_RNA) where: Base-Base interactions energy: -547.368 where: short stacking energy: -201.384 Base-Backbone interact. energy: -2.228 local terms energy: -294.888760 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -76.744 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -51.036 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -792.104430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.104430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.964608 (E_RNA) where: Base-Base interactions energy: -503.304 where: short stacking energy: -207.002 Base-Backbone interact. energy: 2.407 local terms energy: -299.068375 where: bonds (distance) C4'-P energy: -78.038 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. 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: -1611.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.877735 (E_RNA) where: Base-Base interactions energy: -1122.214 where: short stacking energy: -485.739 Base-Backbone interact. energy: -1.766 local terms energy: -500.897236 where: bonds (distance) C4'-P energy: -90.697 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -98.913 flat angles P-C4'-P energy: -76.921 tors. eta vs tors. theta energy: -141.885 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1560.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.792089 (E_RNA) where: Base-Base interactions energy: -1068.089 where: short stacking energy: -446.557 Base-Backbone interact. energy: 0.434 local terms energy: -500.136697 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -106.664 flat angles P-C4'-P energy: -61.426 tors. eta vs tors. theta energy: -141.724 Dist. restrs. and SS energy: 7.742 (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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1498.479039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.479039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.655675 (E_RNA) where: Base-Base interactions energy: -1031.740 where: short stacking energy: -451.041 Base-Backbone interact. energy: -0.678 local terms energy: -476.237971 where: bonds (distance) C4'-P energy: -91.595 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -68.635 tors. eta vs tors. theta energy: -133.950 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1382.206662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.206662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.216720 (E_RNA) where: Base-Base interactions energy: -970.378 where: short stacking energy: -384.959 Base-Backbone interact. energy: -3.453 local terms energy: -410.385307 where: bonds (distance) C4'-P energy: -78.067 bonds (distance) P-C4' energy: -72.583 flat angles C4'-P-C4' energy: -96.565 flat angles P-C4'-P energy: -61.139 tors. eta vs tors. theta energy: -102.032 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1332.479615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.479615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.590691 (E_RNA) where: Base-Base interactions energy: -921.285 where: short stacking energy: -386.523 Base-Backbone interact. energy: -1.086 local terms energy: -414.218879 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -78.970 flat angles C4'-P-C4' energy: -94.967 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -121.321 Dist. restrs. and SS energy: 4.111 (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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1291.464909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.464909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.297017 (E_RNA) where: Base-Base interactions energy: -870.698 where: short stacking energy: -386.063 Base-Backbone interact. energy: -0.542 local terms energy: -422.057258 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -87.773 flat angles C4'-P-C4' energy: -84.479 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -112.655 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1200.550996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.550996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.454149 (E_RNA) where: Base-Base interactions energy: -811.340 where: short stacking energy: -340.584 Base-Backbone interact. energy: 2.565 local terms energy: -398.678839 where: bonds (distance) C4'-P energy: -81.946 bonds (distance) P-C4' energy: -86.844 flat angles C4'-P-C4' energy: -85.997 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -90.436 Dist. restrs. and SS energy: 6.903 (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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -937.776827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.776827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.701306 (E_RNA) where: Base-Base interactions energy: -620.428 where: short stacking energy: -267.051 Base-Backbone interact. energy: -2.408 local terms energy: -323.864878 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -77.600 flat angles P-C4'-P energy: -52.231 tors. eta vs tors. theta energy: -65.618 Dist. restrs. and SS energy: 8.924 (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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -826.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.720083 (E_RNA) where: Base-Base interactions energy: -554.878 where: short stacking energy: -221.606 Base-Backbone interact. energy: 0.098 local terms energy: -280.940104 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -71.942 flat angles C4'-P-C4' energy: -71.182 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -708.108614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.108614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.736103 (E_RNA) where: Base-Base interactions energy: -455.488 where: short stacking energy: -202.003 Base-Backbone interact. energy: -3.643 local terms energy: -262.605647 where: bonds (distance) C4'-P energy: -65.566 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 13.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1615.489470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.489470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.364239 (E_RNA) where: Base-Base interactions energy: -1117.642 where: short stacking energy: -484.841 Base-Backbone interact. energy: -1.362 local terms energy: -508.360291 where: bonds (distance) C4'-P energy: -88.130 bonds (distance) P-C4' energy: -93.595 flat angles C4'-P-C4' energy: -111.897 flat angles P-C4'-P energy: -65.894 tors. eta vs tors. theta energy: -148.844 Dist. restrs. and SS energy: 11.875 (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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1574.029217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.029217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.629610 (E_RNA) where: Base-Base interactions energy: -1081.505 where: short stacking energy: -459.474 Base-Backbone interact. energy: -1.039 local terms energy: -498.085941 where: bonds (distance) C4'-P energy: -90.691 bonds (distance) P-C4' energy: -96.238 flat angles C4'-P-C4' energy: -98.091 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -145.965 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1489.971698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.971698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.048695 (E_RNA) where: Base-Base interactions energy: -1038.375 where: short stacking energy: -431.592 Base-Backbone interact. energy: 2.459 local terms energy: -463.132549 where: bonds (distance) C4'-P energy: -96.202 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -104.509 flat angles P-C4'-P energy: -48.787 tors. eta vs tors. theta energy: -138.582 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1434.169906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.169906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.679185 (E_RNA) where: Base-Base interactions energy: -1009.917 where: short stacking energy: -419.348 Base-Backbone interact. energy: -1.476 local terms energy: -424.285830 where: bonds (distance) C4'-P energy: -86.963 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -109.336 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: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1346.587063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.587063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.609369 (E_RNA) where: Base-Base interactions energy: -946.239 where: short stacking energy: -395.637 Base-Backbone interact. energy: -1.949 local terms energy: -401.421285 where: bonds (distance) C4'-P energy: -74.512 bonds (distance) P-C4' energy: -69.506 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -121.022 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1253.697555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.697555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.173947 (E_RNA) where: Base-Base interactions energy: -826.760 where: short stacking energy: -358.603 Base-Backbone interact. energy: -0.915 local terms energy: -428.498040 where: bonds (distance) C4'-P energy: -81.202 bonds (distance) P-C4' energy: -89.706 flat angles C4'-P-C4' energy: -100.553 flat angles P-C4'-P energy: -62.556 tors. eta vs tors. theta energy: -94.482 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1157.581545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.581545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.457088 (E_RNA) where: Base-Base interactions energy: -801.147 where: short stacking energy: -333.982 Base-Backbone interact. energy: 1.911 local terms energy: -367.221388 where: bonds (distance) C4'-P energy: -78.439 bonds (distance) P-C4' energy: -71.504 flat angles C4'-P-C4' energy: -82.228 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -90.688 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -786.277625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.277625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.841913 (E_RNA) where: Base-Base interactions energy: -494.298 where: short stacking energy: -204.536 Base-Backbone interact. energy: 0.330 local terms energy: -298.874399 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -65.241 flat angles P-C4'-P energy: -53.157 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 6.564 (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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -862.210011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.210011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.884857 (E_RNA) where: Base-Base interactions energy: -584.479 where: short stacking energy: -234.949 Base-Backbone interact. energy: -1.169 local terms energy: -288.237237 where: bonds (distance) C4'-P energy: -81.801 bonds (distance) P-C4' energy: -73.701 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 11.675 (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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -723.431899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.431899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.141005 (E_RNA) where: Base-Base interactions energy: -464.619 where: short stacking energy: -217.133 Base-Backbone interact. energy: -0.994 local terms energy: -273.527806 where: bonds (distance) C4'-P energy: -67.449 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -73.161 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1615.482662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.482662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.917878 (E_RNA) where: Base-Base interactions energy: -1122.004 where: short stacking energy: -473.058 Base-Backbone interact. energy: -0.207 local terms energy: -501.706437 where: bonds (distance) C4'-P energy: -94.384 bonds (distance) P-C4' energy: -96.084 flat angles C4'-P-C4' energy: -96.694 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -144.059 Dist. restrs. and SS energy: 8.435 (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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1557.147112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.147112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.198431 (E_RNA) where: Base-Base interactions energy: -1067.861 where: short stacking energy: -464.533 Base-Backbone interact. energy: -1.091 local terms energy: -494.246235 where: bonds (distance) C4'-P energy: -79.935 bonds (distance) P-C4' energy: -100.320 flat angles C4'-P-C4' energy: -100.189 flat angles P-C4'-P energy: -66.769 tors. eta vs tors. theta energy: -147.033 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1495.424334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.851903 (E_RNA) where: Base-Base interactions energy: -1051.145 where: short stacking energy: -425.229 Base-Backbone interact. energy: -1.692 local terms energy: -452.014905 where: bonds (distance) C4'-P energy: -84.037 bonds (distance) P-C4' energy: -89.843 flat angles C4'-P-C4' energy: -103.212 flat angles P-C4'-P energy: -48.086 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: 9.428 (S_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: 433 Temperature: 1.050000 Total energy: -1438.495277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.495277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.592270 (E_RNA) where: Base-Base interactions energy: -1013.661 where: short stacking energy: -409.315 Base-Backbone interact. energy: -2.754 local terms energy: -425.178069 where: bonds (distance) C4'-P energy: -81.378 bonds (distance) P-C4' energy: -80.070 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -110.355 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1347.533733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.533733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.469570 (E_RNA) where: Base-Base interactions energy: -925.381 where: short stacking energy: -370.396 Base-Backbone interact. energy: 2.219 local terms energy: -428.307939 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -97.258 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -113.615 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1222.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.800066 (E_RNA) where: Base-Base interactions energy: -860.274 where: short stacking energy: -344.611 Base-Backbone interact. energy: -3.702 local terms energy: -363.824440 where: bonds (distance) C4'-P energy: -72.980 bonds (distance) P-C4' energy: -73.814 flat angles C4'-P-C4' energy: -84.982 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -85.313 Dist. restrs. and SS energy: 4.861 (S_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: 433 Temperature: 1.200000 Total energy: -1177.455208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.455208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.658799 (E_RNA) where: Base-Base interactions energy: -797.454 where: short stacking energy: -340.123 Base-Backbone interact. energy: -0.126 local terms energy: -382.079585 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -82.721 flat angles C4'-P-C4' energy: -82.271 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -94.737 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -852.030488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.030488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.515530 (E_RNA) where: Base-Base interactions energy: -559.835 where: short stacking energy: -220.050 Base-Backbone interact. energy: -1.886 local terms energy: -307.794080 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -82.827 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -806.388295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.388295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.940932 (E_RNA) where: Base-Base interactions energy: -552.719 where: short stacking energy: -224.687 Base-Backbone interact. energy: -2.813 local terms energy: -257.409395 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 6.553 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -677.641586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.641586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.857771 (E_RNA) where: Base-Base interactions energy: -464.638 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.062 local terms energy: -229.157124 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 16.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1616.538467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.538467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.833800 (E_RNA) where: Base-Base interactions energy: -1119.366 where: short stacking energy: -484.771 Base-Backbone interact. energy: -1.662 local terms energy: -502.805869 where: bonds (distance) C4'-P energy: -93.637 bonds (distance) P-C4' energy: -100.278 flat angles C4'-P-C4' energy: -100.506 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -148.387 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1570.891808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.891808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.176602 (E_RNA) where: Base-Base interactions energy: -1068.421 where: short stacking energy: -475.605 Base-Backbone interact. energy: -3.459 local terms energy: -505.296048 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -98.205 flat angles C4'-P-C4' energy: -97.432 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -150.313 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1477.335712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.335712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.234348 (E_RNA) where: Base-Base interactions energy: -1031.079 where: short stacking energy: -391.602 Base-Backbone interact. energy: -2.709 local terms energy: -451.446557 where: bonds (distance) C4'-P energy: -90.687 bonds (distance) P-C4' energy: -89.706 flat angles C4'-P-C4' energy: -96.532 flat angles P-C4'-P energy: -62.049 tors. eta vs tors. theta energy: -112.472 Dist. restrs. and SS energy: 7.899 (S_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: 434 Temperature: 1.050000 Total energy: -1417.582315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.582315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.333078 (E_RNA) where: Base-Base interactions energy: -985.036 where: short stacking energy: -413.157 Base-Backbone interact. energy: 8.823 local terms energy: -444.120313 where: bonds (distance) C4'-P energy: -74.663 bonds (distance) P-C4' energy: -88.470 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -113.217 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1311.714494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.714494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.625507 (E_RNA) where: Base-Base interactions energy: -889.836 where: short stacking energy: -384.118 Base-Backbone interact. energy: 0.736 local terms energy: -425.525254 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -89.368 flat angles C4'-P-C4' energy: -80.609 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -113.197 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1246.792264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.792264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.528878 (E_RNA) where: Base-Base interactions energy: -844.474 where: short stacking energy: -349.748 Base-Backbone interact. energy: -0.269 local terms energy: -407.786325 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -91.291 flat angles C4'-P-C4' energy: -87.277 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -91.462 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1139.742614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.742614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.788187 (E_RNA) where: Base-Base interactions energy: -776.398 where: short stacking energy: -312.981 Base-Backbone interact. energy: -0.341 local terms energy: -369.049387 where: bonds (distance) C4'-P energy: -80.952 bonds (distance) P-C4' energy: -72.029 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -83.403 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. 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: -919.227970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.227970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.145948 (E_RNA) where: Base-Base interactions energy: -616.917 where: short stacking energy: -271.170 Base-Backbone interact. energy: -1.757 local terms energy: -309.472161 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 8.918 (S_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: 434 Temperature: 1.300000 Total energy: -779.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.024630 (E_RNA) where: Base-Base interactions energy: -490.274 where: short stacking energy: -211.528 Base-Backbone interact. energy: 0.500 local terms energy: -294.250341 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -77.198 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -684.013434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.013434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.149739 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -162.532 Base-Backbone interact. energy: -2.219 local terms energy: -293.778011 where: bonds (distance) C4'-P energy: -76.358 bonds (distance) P-C4' energy: -88.709 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 18.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1611.059718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.059718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.479747 (E_RNA) where: Base-Base interactions energy: -1117.982 where: short stacking energy: -489.480 Base-Backbone interact. energy: 3.982 local terms energy: -507.479097 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -93.335 flat angles C4'-P-C4' energy: -107.076 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -148.600 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1566.512554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.512554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.326958 (E_RNA) where: Base-Base interactions energy: -1072.341 where: short stacking energy: -479.365 Base-Backbone interact. energy: -0.296 local terms energy: -501.689180 where: bonds (distance) C4'-P energy: -91.589 bonds (distance) P-C4' energy: -87.806 flat angles C4'-P-C4' energy: -102.694 flat angles P-C4'-P energy: -65.084 tors. eta vs tors. theta energy: -154.515 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1500.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.258846 (E_RNA) where: Base-Base interactions energy: -1045.104 where: short stacking energy: -450.384 Base-Backbone interact. energy: -2.784 local terms energy: -460.370206 where: bonds (distance) C4'-P energy: -92.853 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -94.111 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -129.269 Dist. restrs. and SS energy: 7.717 (S_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: 435 Temperature: 1.050000 Total energy: -1432.647113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.647113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.583424 (E_RNA) where: Base-Base interactions energy: -1007.704 where: short stacking energy: -398.577 Base-Backbone interact. energy: 3.131 local terms energy: -433.011155 where: bonds (distance) C4'-P energy: -78.351 bonds (distance) P-C4' energy: -93.446 flat angles C4'-P-C4' energy: -102.004 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -111.936 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1319.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.455799 (E_RNA) where: Base-Base interactions energy: -888.778 where: short stacking energy: -375.336 Base-Backbone interact. energy: -1.791 local terms energy: -431.887532 where: bonds (distance) C4'-P energy: -90.350 bonds (distance) P-C4' energy: -86.268 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -55.283 tors. eta vs tors. theta energy: -104.772 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1231.710402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.710402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.925431 (E_RNA) where: Base-Base interactions energy: -825.732 where: short stacking energy: -353.884 Base-Backbone interact. energy: 2.894 local terms energy: -412.086896 where: bonds (distance) C4'-P energy: -87.669 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -111.433 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1104.373160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.373160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.357857 (E_RNA) where: Base-Base interactions energy: -739.511 where: short stacking energy: -302.979 Base-Backbone interact. energy: -2.695 local terms energy: -364.152105 where: bonds (distance) C4'-P energy: -66.699 bonds (distance) P-C4' energy: -79.212 flat angles C4'-P-C4' energy: -82.925 flat angles P-C4'-P energy: -52.889 tors. eta vs tors. theta energy: -82.427 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -956.227945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.227945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.172456 (E_RNA) where: Base-Base interactions energy: -632.823 where: short stacking energy: -249.206 Base-Backbone interact. energy: -0.941 local terms energy: -335.409038 where: bonds (distance) C4'-P energy: -76.544 bonds (distance) P-C4' energy: -82.925 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 12.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -806.606696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.606696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.161326 (E_RNA) where: Base-Base interactions energy: -530.904 where: short stacking energy: -228.416 Base-Backbone interact. energy: -0.433 local terms energy: -282.824449 where: bonds (distance) C4'-P energy: -76.844 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -721.983133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.983133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.827758 (E_RNA) where: Base-Base interactions energy: -467.239 where: short stacking energy: -174.653 Base-Backbone interact. energy: -4.211 local terms energy: -267.377713 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 16.845 (S_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: 436 Temperature: 0.900000 Total energy: -1599.318459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.318459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.914478 (E_RNA) where: Base-Base interactions energy: -1104.328 where: short stacking energy: -465.857 Base-Backbone interact. energy: -2.456 local terms energy: -499.129984 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -95.896 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -140.655 Dist. restrs. and SS energy: 6.596 (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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1553.760039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.760039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.641067 (E_RNA) where: Base-Base interactions energy: -1053.884 where: short stacking energy: -440.513 Base-Backbone interact. energy: 3.669 local terms energy: -513.425804 where: bonds (distance) C4'-P energy: -104.246 bonds (distance) P-C4' energy: -93.033 flat angles C4'-P-C4' energy: -107.253 flat angles P-C4'-P energy: -68.370 tors. eta vs tors. theta energy: -140.525 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1506.880163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.880163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.629203 (E_RNA) where: Base-Base interactions energy: -1060.153 where: short stacking energy: -440.754 Base-Backbone interact. energy: -0.562 local terms energy: -452.914162 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -87.906 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -125.242 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1430.523221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.523221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.214608 (E_RNA) where: Base-Base interactions energy: -985.032 where: short stacking energy: -415.048 Base-Backbone interact. energy: -2.954 local terms energy: -446.228624 where: bonds (distance) C4'-P energy: -89.588 bonds (distance) P-C4' energy: -90.747 flat angles C4'-P-C4' energy: -97.648 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -110.070 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1359.347126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.347126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.264491 (E_RNA) where: Base-Base interactions energy: -930.625 where: short stacking energy: -405.044 Base-Backbone interact. energy: 2.918 local terms energy: -435.557705 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -73.752 flat angles C4'-P-C4' energy: -98.164 flat angles P-C4'-P energy: -66.688 tors. eta vs tors. theta energy: -120.664 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1231.161519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.161519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.290941 (E_RNA) where: Base-Base interactions energy: -839.359 where: short stacking energy: -338.483 Base-Backbone interact. energy: -1.109 local terms energy: -395.822839 where: bonds (distance) C4'-P energy: -76.114 bonds (distance) P-C4' energy: -80.590 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -61.390 tors. eta vs tors. theta energy: -97.168 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1134.843630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.843630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.315715 (E_RNA) where: Base-Base interactions energy: -769.344 where: short stacking energy: -324.842 Base-Backbone interact. energy: -1.275 local terms energy: -369.697167 where: bonds (distance) C4'-P energy: -88.554 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -955.065309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.065309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.938347 (E_RNA) where: Base-Base interactions energy: -616.790 where: short stacking energy: -261.400 Base-Backbone interact. energy: 0.114 local terms energy: -348.262352 where: bonds (distance) C4'-P energy: -78.664 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -86.183 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -802.002089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.002089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.314790 (E_RNA) where: Base-Base interactions energy: -518.954 where: short stacking energy: -224.300 Base-Backbone interact. energy: -1.049 local terms energy: -293.312134 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -800.623033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.623033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.399661 (E_RNA) where: Base-Base interactions energy: -518.893 where: short stacking energy: -215.367 Base-Backbone interact. energy: -2.555 local terms energy: -285.951835 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -36.346 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: 437 Temperature: 0.900000 Total energy: -1617.173865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.173865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.278825 (E_RNA) where: Base-Base interactions energy: -1128.385 where: short stacking energy: -473.882 Base-Backbone interact. energy: -0.869 local terms energy: -494.025605 where: bonds (distance) C4'-P energy: -85.247 bonds (distance) P-C4' energy: -91.664 flat angles C4'-P-C4' energy: -103.427 flat angles P-C4'-P energy: -71.168 tors. eta vs tors. theta energy: -142.519 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1577.865918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.865918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.363134 (E_RNA) where: Base-Base interactions energy: -1078.416 where: short stacking energy: -467.440 Base-Backbone interact. energy: -0.499 local terms energy: -505.448051 where: bonds (distance) C4'-P energy: -91.643 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -104.073 flat angles P-C4'-P energy: -66.202 tors. eta vs tors. theta energy: -148.439 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1500.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.496048 (E_RNA) where: Base-Base interactions energy: -1034.367 where: short stacking energy: -420.641 Base-Backbone interact. energy: 1.113 local terms energy: -474.241756 where: bonds (distance) C4'-P energy: -90.260 bonds (distance) P-C4' energy: -84.117 flat angles C4'-P-C4' energy: -105.529 flat angles P-C4'-P energy: -72.253 tors. eta vs tors. theta energy: -122.081 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1470.376979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.376979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.799319 (E_RNA) where: Base-Base interactions energy: -985.798 where: short stacking energy: -390.341 Base-Backbone interact. energy: -4.100 local terms energy: -481.901450 where: bonds (distance) C4'-P energy: -90.442 bonds (distance) P-C4' energy: -98.736 flat angles C4'-P-C4' energy: -104.983 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -122.699 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1382.017795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.017795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.133431 (E_RNA) where: Base-Base interactions energy: -948.851 where: short stacking energy: -385.475 Base-Backbone interact. energy: -1.527 local terms energy: -433.755220 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -94.582 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -126.092 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1243.973712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.973712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.511744 (E_RNA) where: Base-Base interactions energy: -855.650 where: short stacking energy: -357.894 Base-Backbone interact. energy: -0.682 local terms energy: -390.180409 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -79.345 flat angles C4'-P-C4' energy: -87.825 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -102.657 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1111.236194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.236194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.658765 (E_RNA) where: Base-Base interactions energy: -737.113 where: short stacking energy: -316.018 Base-Backbone interact. energy: -0.579 local terms energy: -374.967529 where: bonds (distance) C4'-P energy: -77.403 bonds (distance) P-C4' energy: -80.793 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -968.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.665475 (E_RNA) where: Base-Base interactions energy: -639.784 where: short stacking energy: -297.588 Base-Backbone interact. energy: -1.808 local terms energy: -342.072723 where: bonds (distance) C4'-P energy: -71.853 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -77.952 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: 15.059 (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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -781.183017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.183017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.031250 (E_RNA) where: Base-Base interactions energy: -500.781 where: short stacking energy: -218.218 Base-Backbone interact. energy: 3.980 local terms energy: -292.231005 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -78.549 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -732.047232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.047232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.664928 (E_RNA) where: Base-Base interactions energy: -457.982 where: short stacking energy: -208.588 Base-Backbone interact. energy: -2.638 local terms energy: -277.045210 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 5.618 (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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1605.161908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.161908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.992010 (E_RNA) where: Base-Base interactions energy: -1117.260 where: short stacking energy: -450.062 Base-Backbone interact. energy: -0.020 local terms energy: -495.711811 where: bonds (distance) C4'-P energy: -81.017 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -71.592 tors. eta vs tors. theta energy: -142.358 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1567.297506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.297506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.011154 (E_RNA) where: Base-Base interactions energy: -1087.580 where: short stacking energy: -470.964 Base-Backbone interact. energy: -2.920 local terms energy: -487.511137 where: bonds (distance) C4'-P energy: -84.265 bonds (distance) P-C4' energy: -92.803 flat angles C4'-P-C4' energy: -95.859 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: -147.841 Dist. restrs. and SS energy: 10.714 (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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1524.084060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.084060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.170185 (E_RNA) where: Base-Base interactions energy: -1066.380 where: short stacking energy: -434.360 Base-Backbone interact. energy: -0.218 local terms energy: -465.572696 where: bonds (distance) C4'-P energy: -78.195 bonds (distance) P-C4' energy: -93.307 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -129.692 Dist. restrs. and SS energy: 8.086 (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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1437.143655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.143655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.407399 (E_RNA) where: Base-Base interactions energy: -995.615 where: short stacking energy: -422.868 Base-Backbone interact. energy: -2.395 local terms energy: -441.397440 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -91.630 flat angles C4'-P-C4' energy: -92.294 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -121.712 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1306.282453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.654728 (E_RNA) where: Base-Base interactions energy: -922.292 where: short stacking energy: -364.971 Base-Backbone interact. energy: 2.532 local terms energy: -390.895547 where: bonds (distance) C4'-P energy: -77.842 bonds (distance) P-C4' energy: -70.038 flat angles C4'-P-C4' energy: -93.946 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -107.463 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1235.638888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.537616 (E_RNA) where: Base-Base interactions energy: -862.720 where: short stacking energy: -359.976 Base-Backbone interact. energy: -3.538 local terms energy: -380.280001 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -72.571 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1146.127316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.127316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.904550 (E_RNA) where: Base-Base interactions energy: -740.440 where: short stacking energy: -297.219 Base-Backbone interact. energy: 1.490 local terms energy: -409.954346 where: bonds (distance) C4'-P energy: -94.672 bonds (distance) P-C4' energy: -81.874 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -87.179 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -977.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.496235 (E_RNA) where: Base-Base interactions energy: -636.506 where: short stacking energy: -279.347 Base-Backbone interact. energy: -1.961 local terms energy: -351.029416 where: bonds (distance) C4'-P energy: -77.994 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -785.115849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.115849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.469881 (E_RNA) where: Base-Base interactions energy: -475.476 where: short stacking energy: -197.226 Base-Backbone interact. energy: -3.193 local terms energy: -317.800775 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -84.183 flat angles C4'-P-C4' energy: -81.187 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 11.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -732.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.908705 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -179.624 Base-Backbone interact. energy: -2.230 local terms energy: -295.007108 where: bonds (distance) C4'-P energy: -78.355 bonds (distance) P-C4' energy: -68.306 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1622.918649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.918649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.741191 (E_RNA) where: Base-Base interactions energy: -1129.951 where: short stacking energy: -470.576 Base-Backbone interact. energy: -2.021 local terms energy: -495.769507 where: bonds (distance) C4'-P energy: -92.300 bonds (distance) P-C4' energy: -92.849 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -139.985 Dist. restrs. and SS energy: 4.823 (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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1576.956784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.956784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.730758 (E_RNA) where: Base-Base interactions energy: -1092.684 where: short stacking energy: -472.930 Base-Backbone interact. energy: 1.247 local terms energy: -495.293497 where: bonds (distance) C4'-P energy: -89.275 bonds (distance) P-C4' energy: -95.219 flat angles C4'-P-C4' energy: -103.357 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -147.398 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1515.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.189032 (E_RNA) where: Base-Base interactions energy: -1055.108 where: short stacking energy: -440.838 Base-Backbone interact. energy: -2.736 local terms energy: -467.344478 where: bonds (distance) C4'-P energy: -85.821 bonds (distance) P-C4' energy: -84.330 flat angles C4'-P-C4' energy: -100.381 flat angles P-C4'-P energy: -63.948 tors. eta vs tors. theta energy: -132.864 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1429.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.860133 (E_RNA) where: Base-Base interactions energy: -993.445 where: short stacking energy: -404.510 Base-Backbone interact. energy: 0.393 local terms energy: -440.808585 where: bonds (distance) C4'-P energy: -83.791 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -94.635 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -117.764 Dist. restrs. and SS energy: 4.575 (S_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: 439 Temperature: 1.100000 Total energy: -1346.529648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.529648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.554952 (E_RNA) where: Base-Base interactions energy: -931.105 where: short stacking energy: -398.569 Base-Backbone interact. energy: -0.921 local terms energy: -416.529088 where: bonds (distance) C4'-P energy: -86.921 bonds (distance) P-C4' energy: -77.926 flat angles C4'-P-C4' energy: -86.892 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -110.556 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1242.202582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.202582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.920219 (E_RNA) where: Base-Base interactions energy: -851.290 where: short stacking energy: -338.697 Base-Backbone interact. energy: -4.792 local terms energy: -392.837555 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -80.897 flat angles C4'-P-C4' energy: -85.128 flat angles P-C4'-P energy: -61.873 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1205.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.538313 (E_RNA) where: Base-Base interactions energy: -823.189 where: short stacking energy: -334.664 Base-Backbone interact. energy: -0.800 local terms energy: -385.549150 where: bonds (distance) C4'-P energy: -80.355 bonds (distance) P-C4' energy: -80.761 flat angles C4'-P-C4' energy: -80.174 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -90.417 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -991.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.754320 (E_RNA) where: Base-Base interactions energy: -679.180 where: short stacking energy: -287.506 Base-Backbone interact. energy: -4.100 local terms energy: -323.473954 where: bonds (distance) C4'-P energy: -78.381 bonds (distance) P-C4' energy: -75.030 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 15.093 (S_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: 439 Temperature: 1.300000 Total energy: -766.888863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.888863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.524394 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -203.347 Base-Backbone interact. energy: -3.254 local terms energy: -297.266989 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -78.949 flat angles C4'-P-C4' energy: -73.011 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 8.636 (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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -700.248857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.213462 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -191.809 Base-Backbone interact. energy: -0.666 local terms energy: -282.627005 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -76.754 flat angles C4'-P-C4' energy: -82.211 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1586.209518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.209518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.947929 (E_RNA) where: Base-Base interactions energy: -1091.245 where: short stacking energy: -460.886 Base-Backbone interact. energy: -3.229 local terms energy: -503.474571 where: bonds (distance) C4'-P energy: -90.211 bonds (distance) P-C4' energy: -89.167 flat angles C4'-P-C4' energy: -110.531 flat angles P-C4'-P energy: -67.779 tors. eta vs tors. theta energy: -145.787 Dist. restrs. and SS energy: 11.738 (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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1578.745696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.745696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.275105 (E_RNA) where: Base-Base interactions energy: -1094.077 where: short stacking energy: -441.927 Base-Backbone interact. energy: -0.907 local terms energy: -489.291113 where: bonds (distance) C4'-P energy: -91.991 bonds (distance) P-C4' energy: -90.797 flat angles C4'-P-C4' energy: -98.316 flat angles P-C4'-P energy: -65.003 tors. eta vs tors. theta energy: -143.184 Dist. restrs. and SS energy: 5.529 (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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1522.128320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.128320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.117499 (E_RNA) where: Base-Base interactions energy: -1056.379 where: short stacking energy: -448.638 Base-Backbone interact. energy: -2.022 local terms energy: -473.717029 where: bonds (distance) C4'-P energy: -84.303 bonds (distance) P-C4' energy: -89.281 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -66.536 tors. eta vs tors. theta energy: -136.834 Dist. restrs. and SS energy: 9.989 (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: 440 Temperature: 1.050000 Total energy: -1437.601294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.601294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.717621 (E_RNA) where: Base-Base interactions energy: -994.284 where: short stacking energy: -403.053 Base-Backbone interact. energy: -1.158 local terms energy: -443.276194 where: bonds (distance) C4'-P energy: -80.493 bonds (distance) P-C4' energy: -84.045 flat angles C4'-P-C4' energy: -95.822 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1327.987747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.987747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.573551 (E_RNA) where: Base-Base interactions energy: -906.319 where: short stacking energy: -387.875 Base-Backbone interact. energy: -1.067 local terms energy: -425.187707 where: bonds (distance) C4'-P energy: -84.728 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -84.366 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -112.618 Dist. restrs. and SS energy: 4.586 (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: 440 Temperature: 1.150000 Total energy: -1263.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.705586 (E_RNA) where: Base-Base interactions energy: -854.247 where: short stacking energy: -360.670 Base-Backbone interact. energy: -1.763 local terms energy: -411.695388 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -79.651 flat angles C4'-P-C4' energy: -78.748 flat angles P-C4'-P energy: -61.038 tors. eta vs tors. theta energy: -107.113 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1165.944917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.944917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.084224 (E_RNA) where: Base-Base interactions energy: -784.647 where: short stacking energy: -326.071 Base-Backbone interact. energy: -1.312 local terms energy: -390.125332 where: bonds (distance) C4'-P energy: -85.404 bonds (distance) P-C4' energy: -92.581 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -49.914 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 10.139 (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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1014.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.895396 (E_RNA) where: Base-Base interactions energy: -676.141 where: short stacking energy: -280.911 Base-Backbone interact. energy: -3.494 local terms energy: -356.261011 where: bonds (distance) C4'-P energy: -85.867 bonds (distance) P-C4' energy: -83.258 flat angles C4'-P-C4' energy: -74.555 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -70.865 Dist. restrs. and SS energy: 21.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -759.724100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.724100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.334246 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -215.293 Base-Backbone interact. energy: -1.765 local terms energy: -291.088206 where: bonds (distance) C4'-P energy: -80.767 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 15.610 (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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -708.054169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.512857 (E_RNA) where: Base-Base interactions energy: -453.543 where: short stacking energy: -191.043 Base-Backbone interact. energy: -0.304 local terms energy: -257.666245 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -20.890 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1614.401905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.401905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.331735 (E_RNA) where: Base-Base interactions energy: -1143.798 where: short stacking energy: -500.376 Base-Backbone interact. energy: -2.184 local terms energy: -480.349766 where: bonds (distance) C4'-P energy: -89.476 bonds (distance) P-C4' energy: -79.666 flat angles C4'-P-C4' energy: -99.379 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -144.552 Dist. restrs. and SS energy: 11.930 (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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1577.458748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.458748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.459015 (E_RNA) where: Base-Base interactions energy: -1092.090 where: short stacking energy: -470.252 Base-Backbone interact. energy: -2.789 local terms energy: -491.579135 where: bonds (distance) C4'-P energy: -81.456 bonds (distance) P-C4' energy: -92.740 flat angles C4'-P-C4' energy: -105.495 flat angles P-C4'-P energy: -69.784 tors. eta vs tors. theta energy: -142.104 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1504.186301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.186301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.461143 (E_RNA) where: Base-Base interactions energy: -1056.246 where: short stacking energy: -431.412 Base-Backbone interact. energy: -3.775 local terms energy: -455.440159 where: bonds (distance) C4'-P energy: -81.010 bonds (distance) P-C4' energy: -76.410 flat angles C4'-P-C4' energy: -94.977 flat angles P-C4'-P energy: -73.195 tors. eta vs tors. theta energy: -129.848 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1431.221908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.221908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.483014 (E_RNA) where: Base-Base interactions energy: -1015.949 where: short stacking energy: -409.752 Base-Backbone interact. energy: 2.614 local terms energy: -420.147277 where: bonds (distance) C4'-P energy: -63.804 bonds (distance) P-C4' energy: -88.464 flat angles C4'-P-C4' energy: -95.885 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -109.525 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: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1331.683484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.683484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.317714 (E_RNA) where: Base-Base interactions energy: -893.882 where: short stacking energy: -382.425 Base-Backbone interact. energy: -2.380 local terms energy: -438.055679 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -80.578 flat angles C4'-P-C4' energy: -94.931 flat angles P-C4'-P energy: -67.261 tors. eta vs tors. theta energy: -109.636 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1238.513750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.513750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.257246 (E_RNA) where: Base-Base interactions energy: -815.756 where: short stacking energy: -356.076 Base-Backbone interact. energy: -2.059 local terms energy: -425.442614 where: bonds (distance) C4'-P energy: -80.161 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -104.992 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1147.134112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.134112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.144046 (E_RNA) where: Base-Base interactions energy: -780.376 where: short stacking energy: -319.835 Base-Backbone interact. energy: -1.692 local terms energy: -368.075491 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -85.851 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -75.016 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: 441 Temperature: 1.250000 Total energy: -1027.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.463006 (E_RNA) where: Base-Base interactions energy: -694.280 where: short stacking energy: -306.547 Base-Backbone interact. energy: -0.533 local terms energy: -343.649876 where: bonds (distance) C4'-P energy: -77.294 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -833.223447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.223447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.078727 (E_RNA) where: Base-Base interactions energy: -533.012 where: short stacking energy: -234.969 Base-Backbone interact. energy: -0.721 local terms energy: -312.346104 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 12.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -817.395470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.395470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.898282 (E_RNA) where: Base-Base interactions energy: -526.298 where: short stacking energy: -215.708 Base-Backbone interact. energy: -2.616 local terms energy: -294.985052 where: bonds (distance) C4'-P energy: -73.100 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1611.762827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.762827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.960349 (E_RNA) where: Base-Base interactions energy: -1107.211 where: short stacking energy: -466.450 Base-Backbone interact. energy: -2.826 local terms energy: -510.923188 where: bonds (distance) C4'-P energy: -91.305 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -111.679 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -147.651 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1579.883822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.883822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.868625 (E_RNA) where: Base-Base interactions energy: -1103.515 where: short stacking energy: -455.207 Base-Backbone interact. energy: 0.227 local terms energy: -485.580817 where: bonds (distance) C4'-P energy: -81.127 bonds (distance) P-C4' energy: -87.299 flat angles C4'-P-C4' energy: -96.927 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -146.061 Dist. restrs. and SS energy: 8.985 (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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1498.248414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.248414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.759628 (E_RNA) where: Base-Base interactions energy: -1044.041 where: short stacking energy: -431.392 Base-Backbone interact. energy: -2.805 local terms energy: -460.912989 where: bonds (distance) C4'-P energy: -85.595 bonds (distance) P-C4' energy: -96.160 flat angles C4'-P-C4' energy: -86.990 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -131.204 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1442.346994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.346994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.081510 (E_RNA) where: Base-Base interactions energy: -998.628 where: short stacking energy: -400.111 Base-Backbone interact. energy: -3.130 local terms energy: -443.323763 where: bonds (distance) C4'-P energy: -83.212 bonds (distance) P-C4' energy: -83.642 flat angles C4'-P-C4' energy: -103.636 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1329.888737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.888737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.037055 (E_RNA) where: Base-Base interactions energy: -897.184 where: short stacking energy: -377.957 Base-Backbone interact. energy: 1.861 local terms energy: -439.713429 where: bonds (distance) C4'-P energy: -71.790 bonds (distance) P-C4' energy: -99.321 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -63.518 tors. eta vs tors. theta energy: -113.291 Dist. restrs. and SS energy: 5.148 (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: 442 Temperature: 1.150000 Total energy: -1225.503759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.503759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.375351 (E_RNA) where: Base-Base interactions energy: -807.393 where: short stacking energy: -326.053 Base-Backbone interact. energy: -1.527 local terms energy: -419.455706 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -79.206 flat angles C4'-P-C4' energy: -95.076 flat angles P-C4'-P energy: -66.966 tors. eta vs tors. theta energy: -92.037 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: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1179.311638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.311638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.670587 (E_RNA) where: Base-Base interactions energy: -822.967 where: short stacking energy: -351.550 Base-Backbone interact. energy: -1.000 local terms energy: -362.703626 where: bonds (distance) C4'-P energy: -82.540 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -99.221 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -994.909289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.909289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.341987 (E_RNA) where: Base-Base interactions energy: -638.798 where: short stacking energy: -275.468 Base-Backbone interact. energy: 1.824 local terms energy: -365.368239 where: bonds (distance) C4'-P energy: -75.584 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -87.265 flat angles P-C4'-P energy: -50.090 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -839.391774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.391774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.371924 (E_RNA) where: Base-Base interactions energy: -530.741 where: short stacking energy: -221.356 Base-Backbone interact. energy: 0.153 local terms energy: -316.783521 where: bonds (distance) C4'-P energy: -78.896 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -91.759 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 7.980 (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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -764.088519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.111265 (E_RNA) where: Base-Base interactions energy: -473.840 where: short stacking energy: -194.334 Base-Backbone interact. energy: -0.474 local terms energy: -298.797481 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -78.539 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1612.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.188836 (E_RNA) where: Base-Base interactions energy: -1106.403 where: short stacking energy: -466.544 Base-Backbone interact. energy: -3.052 local terms energy: -510.733047 where: bonds (distance) C4'-P energy: -88.005 bonds (distance) P-C4' energy: -106.140 flat angles C4'-P-C4' energy: -109.737 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -137.363 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1572.310368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.310368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.561784 (E_RNA) where: Base-Base interactions energy: -1092.809 where: short stacking energy: -460.542 Base-Backbone interact. energy: 0.938 local terms energy: -486.690904 where: bonds (distance) C4'-P energy: -79.262 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -103.094 flat angles P-C4'-P energy: -66.479 tors. eta vs tors. theta energy: -148.988 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1504.484917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.484917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.267066 (E_RNA) where: Base-Base interactions energy: -1053.795 where: short stacking energy: -434.920 Base-Backbone interact. energy: -4.133 local terms energy: -454.339584 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -94.780 flat angles C4'-P-C4' energy: -97.194 flat angles P-C4'-P energy: -64.718 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1419.464678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.464678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.121274 (E_RNA) where: Base-Base interactions energy: -999.131 where: short stacking energy: -407.932 Base-Backbone interact. energy: -2.009 local terms energy: -419.981485 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -95.478 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -118.930 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1313.398767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.398767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.996988 (E_RNA) where: Base-Base interactions energy: -913.222 where: short stacking energy: -387.203 Base-Backbone interact. energy: -0.708 local terms energy: -407.067711 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -85.769 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -112.203 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1241.822998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.822998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.720334 (E_RNA) where: Base-Base interactions energy: -861.467 where: short stacking energy: -333.498 Base-Backbone interact. energy: -0.755 local terms energy: -382.498046 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -95.728 flat angles C4'-P-C4' energy: -82.142 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -88.250 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1177.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.887796 (E_RNA) where: Base-Base interactions energy: -787.534 where: short stacking energy: -327.545 Base-Backbone interact. energy: 1.306 local terms energy: -395.659479 where: bonds (distance) C4'-P energy: -88.853 bonds (distance) P-C4' energy: -88.055 flat angles C4'-P-C4' energy: -77.276 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -93.727 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1018.782563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.782563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.898550 (E_RNA) where: Base-Base interactions energy: -667.350 where: short stacking energy: -287.346 Base-Backbone interact. energy: -2.608 local terms energy: -360.940979 where: bonds (distance) C4'-P energy: -71.642 bonds (distance) P-C4' energy: -81.379 flat angles C4'-P-C4' energy: -82.360 flat angles P-C4'-P energy: -51.754 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 12.116 (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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -827.525430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.525430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.455033 (E_RNA) where: Base-Base interactions energy: -542.751 where: short stacking energy: -213.493 Base-Backbone interact. energy: -1.359 local terms energy: -291.345341 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -761.464493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.464493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.558750 (E_RNA) where: Base-Base interactions energy: -475.753 where: short stacking energy: -204.464 Base-Backbone interact. energy: -2.679 local terms energy: -296.127496 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -74.957 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 13.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1595.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.001426 (E_RNA) where: Base-Base interactions energy: -1097.761 where: short stacking energy: -463.104 Base-Backbone interact. energy: -1.885 local terms energy: -504.354733 where: bonds (distance) C4'-P energy: -93.129 bonds (distance) P-C4' energy: -93.345 flat angles C4'-P-C4' energy: -107.776 flat angles P-C4'-P energy: -69.275 tors. eta vs tors. theta energy: -140.831 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1577.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.046567 (E_RNA) where: Base-Base interactions energy: -1080.701 where: short stacking energy: -462.885 Base-Backbone interact. energy: -2.713 local terms energy: -500.632779 where: bonds (distance) C4'-P energy: -88.484 bonds (distance) P-C4' energy: -92.729 flat angles C4'-P-C4' energy: -96.100 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -147.394 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1510.533413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.533413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.972445 (E_RNA) where: Base-Base interactions energy: -1044.593 where: short stacking energy: -417.917 Base-Backbone interact. energy: -1.180 local terms energy: -469.198526 where: bonds (distance) C4'-P energy: -89.172 bonds (distance) P-C4' energy: -89.008 flat angles C4'-P-C4' energy: -107.773 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -128.354 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1454.072866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.616900 (E_RNA) where: Base-Base interactions energy: -988.787 where: short stacking energy: -397.845 Base-Backbone interact. energy: -0.524 local terms energy: -465.306472 where: bonds (distance) C4'-P energy: -86.111 bonds (distance) P-C4' energy: -90.321 flat angles C4'-P-C4' energy: -94.467 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -126.758 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1327.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.279697 (E_RNA) where: Base-Base interactions energy: -892.993 where: short stacking energy: -391.377 Base-Backbone interact. energy: -2.289 local terms energy: -435.998139 where: bonds (distance) C4'-P energy: -88.733 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -92.452 flat angles P-C4'-P energy: -53.260 tors. eta vs tors. theta energy: -114.787 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1299.557166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.557166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.575823 (E_RNA) where: Base-Base interactions energy: -884.990 where: short stacking energy: -375.264 Base-Backbone interact. energy: -2.973 local terms energy: -415.613352 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -79.745 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1197.987330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.987330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.827535 (E_RNA) where: Base-Base interactions energy: -817.666 where: short stacking energy: -332.456 Base-Backbone interact. energy: 2.357 local terms energy: -386.518149 where: bonds (distance) C4'-P energy: -86.541 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -76.893 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -90.181 Dist. restrs. and SS energy: 3.840 (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: 444 Temperature: 1.250000 Total energy: -973.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.048820 (E_RNA) where: Base-Base interactions energy: -633.324 where: short stacking energy: -263.046 Base-Backbone interact. energy: -0.663 local terms energy: -346.061842 where: bonds (distance) C4'-P energy: -74.734 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -77.152 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -810.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.326354 (E_RNA) where: Base-Base interactions energy: -516.889 where: short stacking energy: -226.184 Base-Backbone interact. energy: 3.107 local terms energy: -302.544735 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -666.510672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.510672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.550520 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -190.707 Base-Backbone interact. energy: -1.788 local terms energy: -251.042903 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 16.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1588.312093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.312093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.566000 (E_RNA) where: Base-Base interactions energy: -1089.653 where: short stacking energy: -464.499 Base-Backbone interact. energy: 0.158 local terms energy: -505.070992 where: bonds (distance) C4'-P energy: -90.831 bonds (distance) P-C4' energy: -90.065 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -143.243 Dist. restrs. and SS energy: 6.254 (S_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: 445 Temperature: 0.950000 Total energy: -1567.595342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.595342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.874775 (E_RNA) where: Base-Base interactions energy: -1071.308 where: short stacking energy: -451.234 Base-Backbone interact. energy: -0.281 local terms energy: -502.286255 where: bonds (distance) C4'-P energy: -98.111 bonds (distance) P-C4' energy: -96.066 flat angles C4'-P-C4' energy: -104.897 flat angles P-C4'-P energy: -66.905 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1535.429652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.429652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.704618 (E_RNA) where: Base-Base interactions energy: -1070.026 where: short stacking energy: -442.188 Base-Backbone interact. energy: -2.924 local terms energy: -473.754273 where: bonds (distance) C4'-P energy: -83.691 bonds (distance) P-C4' energy: -81.898 flat angles C4'-P-C4' energy: -92.970 flat angles P-C4'-P energy: -77.656 tors. eta vs tors. theta energy: -137.539 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1434.281576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.281576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.343241 (E_RNA) where: Base-Base interactions energy: -996.415 where: short stacking energy: -405.993 Base-Backbone interact. energy: -1.465 local terms energy: -438.462943 where: bonds (distance) C4'-P energy: -70.384 bonds (distance) P-C4' energy: -91.112 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -73.022 tors. eta vs tors. theta energy: -124.069 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1302.158058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.158058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.694554 (E_RNA) where: Base-Base interactions energy: -885.154 where: short stacking energy: -363.895 Base-Backbone interact. energy: -0.708 local terms energy: -422.832149 where: bonds (distance) C4'-P energy: -81.481 bonds (distance) P-C4' energy: -87.502 flat angles C4'-P-C4' energy: -90.057 flat angles P-C4'-P energy: -69.615 tors. eta vs tors. theta energy: -94.178 Dist. restrs. and SS energy: 6.536 (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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1287.958496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.958496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.484956 (E_RNA) where: Base-Base interactions energy: -896.910 where: short stacking energy: -366.613 Base-Backbone interact. energy: -1.590 local terms energy: -390.985761 where: bonds (distance) C4'-P energy: -71.247 bonds (distance) P-C4' energy: -74.331 flat angles C4'-P-C4' energy: -87.181 flat angles P-C4'-P energy: -59.343 tors. eta vs tors. theta energy: -98.884 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1145.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.604366 (E_RNA) where: Base-Base interactions energy: -752.612 where: short stacking energy: -322.408 Base-Backbone interact. energy: -3.462 local terms energy: -394.530402 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -82.885 flat angles C4'-P-C4' energy: -81.678 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -968.328260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.328260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.254126 (E_RNA) where: Base-Base interactions energy: -637.699 where: short stacking energy: -265.334 Base-Backbone interact. energy: -1.383 local terms energy: -339.172455 where: bonds (distance) C4'-P energy: -87.289 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -72.611 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -843.064275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.064275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.852795 (E_RNA) where: Base-Base interactions energy: -554.289 where: short stacking energy: -239.047 Base-Backbone interact. energy: -0.726 local terms energy: -293.837907 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -717.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.635341 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -198.455 Base-Backbone interact. energy: -1.245 local terms energy: -293.323302 where: bonds (distance) C4'-P energy: -77.251 bonds (distance) P-C4' energy: -81.497 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1583.977889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.398148 (E_RNA) where: Base-Base interactions energy: -1080.232 where: short stacking energy: -460.613 Base-Backbone interact. energy: -2.395 local terms energy: -506.771498 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -89.589 flat angles C4'-P-C4' energy: -108.214 flat angles P-C4'-P energy: -67.416 tors. eta vs tors. theta energy: -149.684 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1556.228537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.228537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.956011 (E_RNA) where: Base-Base interactions energy: -1064.648 where: short stacking energy: -441.685 Base-Backbone interact. energy: -1.391 local terms energy: -498.917035 where: bonds (distance) C4'-P energy: -88.872 bonds (distance) P-C4' energy: -95.913 flat angles C4'-P-C4' energy: -101.924 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -142.802 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1488.925154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.925154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.722560 (E_RNA) where: Base-Base interactions energy: -1012.737 where: short stacking energy: -424.662 Base-Backbone interact. energy: -4.620 local terms energy: -483.365965 where: bonds (distance) C4'-P energy: -95.182 bonds (distance) P-C4' energy: -91.669 flat angles C4'-P-C4' energy: -104.748 flat angles P-C4'-P energy: -64.494 tors. eta vs tors. theta energy: -127.274 Dist. restrs. and SS energy: 11.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1400.407749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.407749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.466724 (E_RNA) where: Base-Base interactions energy: -973.713 where: short stacking energy: -378.172 Base-Backbone interact. energy: -0.728 local terms energy: -430.026058 where: bonds (distance) C4'-P energy: -88.334 bonds (distance) P-C4' energy: -78.747 flat angles C4'-P-C4' energy: -98.080 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -109.869 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1308.400870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.400870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.443165 (E_RNA) where: Base-Base interactions energy: -898.577 where: short stacking energy: -371.658 Base-Backbone interact. energy: -2.110 local terms energy: -411.756556 where: bonds (distance) C4'-P energy: -79.059 bonds (distance) P-C4' energy: -75.020 flat angles C4'-P-C4' energy: -94.573 flat angles P-C4'-P energy: -62.763 tors. eta vs tors. theta energy: -100.341 Dist. restrs. and SS energy: 4.042 (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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1248.089008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.859448 (E_RNA) where: Base-Base interactions energy: -823.923 where: short stacking energy: -344.029 Base-Backbone interact. energy: -3.083 local terms energy: -424.853998 where: bonds (distance) C4'-P energy: -78.831 bonds (distance) P-C4' energy: -88.405 flat angles C4'-P-C4' energy: -92.028 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -105.347 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1150.673239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.673239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.820521 (E_RNA) where: Base-Base interactions energy: -769.772 where: short stacking energy: -303.648 Base-Backbone interact. energy: -2.459 local terms energy: -381.589682 where: bonds (distance) C4'-P energy: -75.608 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -77.832 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -92.675 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -978.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.275779 (E_RNA) where: Base-Base interactions energy: -670.757 where: short stacking energy: -291.213 Base-Backbone interact. energy: -2.002 local terms energy: -319.516830 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -86.619 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: 14.146 (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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -882.931948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.931948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.668884 (E_RNA) where: Base-Base interactions energy: -573.747 where: short stacking energy: -251.683 Base-Backbone interact. energy: -1.904 local terms energy: -311.017944 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -47.159 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -740.427108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.427108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.181187 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -210.537 Base-Backbone interact. energy: -1.945 local terms energy: -287.499028 where: bonds (distance) C4'-P energy: -66.490 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1607.508927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.508927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.036031 (E_RNA) where: Base-Base interactions energy: -1120.533 where: short stacking energy: -469.571 Base-Backbone interact. energy: -0.807 local terms energy: -492.696439 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -88.520 flat angles C4'-P-C4' energy: -104.831 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -150.362 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1583.866461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.866461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.456771 (E_RNA) where: Base-Base interactions energy: -1099.637 where: short stacking energy: -449.596 Base-Backbone interact. energy: -1.533 local terms energy: -489.286932 where: bonds (distance) C4'-P energy: -84.805 bonds (distance) P-C4' energy: -89.579 flat angles C4'-P-C4' energy: -106.995 flat angles P-C4'-P energy: -66.487 tors. eta vs tors. theta energy: -141.421 Dist. restrs. and SS energy: 6.590 (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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1488.207280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.207280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.106967 (E_RNA) where: Base-Base interactions energy: -1006.941 where: short stacking energy: -429.492 Base-Backbone interact. energy: -1.621 local terms energy: -485.544882 where: bonds (distance) C4'-P energy: -95.227 bonds (distance) P-C4' energy: -97.953 flat angles C4'-P-C4' energy: -93.649 flat angles P-C4'-P energy: -74.411 tors. eta vs tors. theta energy: -124.305 Dist. restrs. and SS energy: 5.900 (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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1360.256562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.256562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.509371 (E_RNA) where: Base-Base interactions energy: -931.564 where: short stacking energy: -399.549 Base-Backbone interact. energy: 1.060 local terms energy: -434.005717 where: bonds (distance) C4'-P energy: -73.980 bonds (distance) P-C4' energy: -87.017 flat angles C4'-P-C4' energy: -96.786 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -120.513 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1351.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.342454 (E_RNA) where: Base-Base interactions energy: -926.857 where: short stacking energy: -365.490 Base-Backbone interact. energy: -4.903 local terms energy: -423.583024 where: bonds (distance) C4'-P energy: -87.719 bonds (distance) P-C4' energy: -84.052 flat angles C4'-P-C4' energy: -96.499 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1203.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.098796 (E_RNA) where: Base-Base interactions energy: -805.745 where: short stacking energy: -339.318 Base-Backbone interact. energy: -2.401 local terms energy: -402.953035 where: bonds (distance) C4'-P energy: -95.100 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -98.672 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. 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: -1159.944963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.944963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.657932 (E_RNA) where: Base-Base interactions energy: -789.398 where: short stacking energy: -315.770 Base-Backbone interact. energy: -0.761 local terms energy: -371.498355 where: bonds (distance) C4'-P energy: -65.649 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -90.426 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1038.057692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.057692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.562343 (E_RNA) where: Base-Base interactions energy: -695.311 where: short stacking energy: -292.698 Base-Backbone interact. energy: -1.388 local terms energy: -356.862490 where: bonds (distance) C4'-P energy: -76.835 bonds (distance) P-C4' energy: -86.778 flat angles C4'-P-C4' energy: -76.135 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -74.259 Dist. restrs. and SS energy: 15.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -852.595487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.595487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.662728 (E_RNA) where: Base-Base interactions energy: -537.844 where: short stacking energy: -215.083 Base-Backbone interact. energy: 3.551 local terms energy: -325.369188 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -87.106 flat angles C4'-P-C4' energy: -80.257 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -757.962510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.962510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.247709 (E_RNA) where: Base-Base interactions energy: -457.973 where: short stacking energy: -199.518 Base-Backbone interact. energy: -2.802 local terms energy: -304.472279 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1596.355957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.355957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.430249 (E_RNA) where: Base-Base interactions energy: -1099.610 where: short stacking energy: -487.870 Base-Backbone interact. energy: -2.063 local terms energy: -503.757311 where: bonds (distance) C4'-P energy: -85.947 bonds (distance) P-C4' energy: -98.973 flat angles C4'-P-C4' energy: -107.542 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -139.961 Dist. restrs. and SS energy: 9.074 (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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1534.681299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.681299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.413067 (E_RNA) where: Base-Base interactions energy: -1065.714 where: short stacking energy: -458.011 Base-Backbone interact. energy: 3.130 local terms energy: -479.828978 where: bonds (distance) C4'-P energy: -85.027 bonds (distance) P-C4' energy: -93.946 flat angles C4'-P-C4' energy: -98.477 flat angles P-C4'-P energy: -62.918 tors. eta vs tors. theta energy: -139.461 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1500.487100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.487100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.478083 (E_RNA) where: Base-Base interactions energy: -1034.032 where: short stacking energy: -408.204 Base-Backbone interact. energy: -2.762 local terms energy: -470.683766 where: bonds (distance) C4'-P energy: -77.870 bonds (distance) P-C4' energy: -94.006 flat angles C4'-P-C4' energy: -98.803 flat angles P-C4'-P energy: -72.218 tors. eta vs tors. theta energy: -127.786 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. 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: -1374.609617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.609617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.375422 (E_RNA) where: Base-Base interactions energy: -945.975 where: short stacking energy: -401.358 Base-Backbone interact. energy: -1.266 local terms energy: -434.134652 where: bonds (distance) C4'-P energy: -83.122 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -94.175 flat angles P-C4'-P energy: -56.810 tors. eta vs tors. theta energy: -118.946 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1373.869049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.869049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.830400 (E_RNA) where: Base-Base interactions energy: -961.032 where: short stacking energy: -373.159 Base-Backbone interact. energy: -3.360 local terms energy: -412.438830 where: bonds (distance) C4'-P energy: -81.126 bonds (distance) P-C4' energy: -88.036 flat angles C4'-P-C4' energy: -88.693 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -106.541 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1238.319696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.319696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.662801 (E_RNA) where: Base-Base interactions energy: -854.559 where: short stacking energy: -378.293 Base-Backbone interact. energy: -3.074 local terms energy: -388.029455 where: bonds (distance) C4'-P energy: -76.968 bonds (distance) P-C4' energy: -77.483 flat angles C4'-P-C4' energy: -80.328 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -100.595 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1208.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.424835 (E_RNA) where: Base-Base interactions energy: -829.249 where: short stacking energy: -344.654 Base-Backbone interact. energy: 4.309 local terms energy: -385.483969 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -83.363 flat angles C4'-P-C4' energy: -93.749 flat angles P-C4'-P energy: -64.895 tors. eta vs tors. theta energy: -95.548 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1042.600953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.600953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.123963 (E_RNA) where: Base-Base interactions energy: -698.468 where: short stacking energy: -299.525 Base-Backbone interact. energy: -0.225 local terms energy: -351.430562 where: bonds (distance) C4'-P energy: -69.774 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -892.452994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.452994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.089241 (E_RNA) where: Base-Base interactions energy: -576.947 where: short stacking energy: -254.169 Base-Backbone interact. energy: -0.805 local terms energy: -317.337387 where: bonds (distance) C4'-P energy: -81.339 bonds (distance) P-C4' energy: -78.577 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -46.275 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -721.640303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.640303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.449719 (E_RNA) where: Base-Base interactions energy: -456.020 where: short stacking energy: -196.349 Base-Backbone interact. energy: -2.431 local terms energy: -271.999018 where: bonds (distance) C4'-P energy: -68.732 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1606.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.698381 (E_RNA) where: Base-Base interactions energy: -1103.382 where: short stacking energy: -462.830 Base-Backbone interact. energy: -2.952 local terms energy: -507.363671 where: bonds (distance) C4'-P energy: -81.327 bonds (distance) P-C4' energy: -86.634 flat angles C4'-P-C4' energy: -114.277 flat angles P-C4'-P energy: -78.783 tors. eta vs tors. theta energy: -146.343 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1547.610103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.610103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.746878 (E_RNA) where: Base-Base interactions energy: -1067.360 where: short stacking energy: -428.285 Base-Backbone interact. energy: -2.247 local terms energy: -486.140437 where: bonds (distance) C4'-P energy: -87.744 bonds (distance) P-C4' energy: -88.503 flat angles C4'-P-C4' energy: -95.461 flat angles P-C4'-P energy: -78.472 tors. eta vs tors. theta energy: -135.962 Dist. restrs. and SS energy: 8.137 (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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1481.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.016720 (E_RNA) where: Base-Base interactions energy: -1020.224 where: short stacking energy: -443.810 Base-Backbone interact. energy: -0.552 local terms energy: -467.240478 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -94.146 flat angles C4'-P-C4' energy: -102.988 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -134.352 Dist. restrs. and SS energy: 6.387 (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: 449 Temperature: 1.050000 Total energy: -1401.258133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.258133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.573032 (E_RNA) where: Base-Base interactions energy: -955.043 where: short stacking energy: -391.560 Base-Backbone interact. energy: -1.802 local terms energy: -447.728067 where: bonds (distance) C4'-P energy: -84.879 bonds (distance) P-C4' energy: -86.353 flat angles C4'-P-C4' energy: -88.216 flat angles P-C4'-P energy: -67.036 tors. eta vs tors. theta energy: -121.244 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1334.016913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.016913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.651198 (E_RNA) where: Base-Base interactions energy: -920.127 where: short stacking energy: -361.216 Base-Backbone interact. energy: -1.436 local terms energy: -414.088908 where: bonds (distance) C4'-P energy: -86.274 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -95.477 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -101.386 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1263.234716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.234716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.331813 (E_RNA) where: Base-Base interactions energy: -842.152 where: short stacking energy: -340.380 Base-Backbone interact. energy: -1.951 local terms energy: -420.229002 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -78.519 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -102.446 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1162.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.286370 (E_RNA) where: Base-Base interactions energy: -791.048 where: short stacking energy: -352.261 Base-Backbone interact. energy: -1.717 local terms energy: -372.520976 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -72.379 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -88.887 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -911.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.583774 (E_RNA) where: Base-Base interactions energy: -581.705 where: short stacking energy: -239.248 Base-Backbone interact. energy: -0.868 local terms energy: -337.010913 where: bonds (distance) C4'-P energy: -80.734 bonds (distance) P-C4' energy: -83.430 flat angles C4'-P-C4' energy: -87.630 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 8.116 (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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -888.176667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.176667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.359664 (E_RNA) where: Base-Base interactions energy: -588.775 where: short stacking energy: -258.124 Base-Backbone interact. energy: 2.505 local terms energy: -307.089689 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -77.063 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 5.183 (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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -683.627387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.627387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176069 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -170.152 Base-Backbone interact. energy: -2.756 local terms energy: -251.027127 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -77.705 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 7.549 (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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1628.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.045976 (E_RNA) where: Base-Base interactions energy: -1130.628 where: short stacking energy: -483.212 Base-Backbone interact. energy: -2.550 local terms energy: -502.867861 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -92.497 flat angles C4'-P-C4' energy: -99.599 flat angles P-C4'-P energy: -70.934 tors. eta vs tors. theta energy: -147.930 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1536.634679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.634679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.855273 (E_RNA) where: Base-Base interactions energy: -1058.095 where: short stacking energy: -441.655 Base-Backbone interact. energy: -3.330 local terms energy: -480.430193 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -80.480 flat angles C4'-P-C4' energy: -96.234 flat angles P-C4'-P energy: -79.440 tors. eta vs tors. theta energy: -135.797 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1500.188423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.188423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.275872 (E_RNA) where: Base-Base interactions energy: -1068.670 where: short stacking energy: -434.048 Base-Backbone interact. energy: -1.753 local terms energy: -432.853373 where: bonds (distance) C4'-P energy: -74.192 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -95.492 flat angles P-C4'-P energy: -65.233 tors. eta vs tors. theta energy: -127.516 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1438.942848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.942848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.980200 (E_RNA) where: Base-Base interactions energy: -990.090 where: short stacking energy: -425.180 Base-Backbone interact. energy: -3.639 local terms energy: -450.251647 where: bonds (distance) C4'-P energy: -80.036 bonds (distance) P-C4' energy: -89.514 flat angles C4'-P-C4' energy: -91.619 flat angles P-C4'-P energy: -61.531 tors. eta vs tors. theta energy: -127.550 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1328.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.695353 (E_RNA) where: Base-Base interactions energy: -911.500 where: short stacking energy: -382.067 Base-Backbone interact. energy: -1.776 local terms energy: -417.419539 where: bonds (distance) C4'-P energy: -79.222 bonds (distance) P-C4' energy: -86.325 flat angles C4'-P-C4' energy: -85.582 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -106.417 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1244.820835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.820835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.327174 (E_RNA) where: Base-Base interactions energy: -867.245 where: short stacking energy: -359.434 Base-Backbone interact. energy: 0.753 local terms energy: -379.835140 where: bonds (distance) C4'-P energy: -78.213 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -99.702 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1179.190765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.190765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.549221 (E_RNA) where: Base-Base interactions energy: -782.045 where: short stacking energy: -357.439 Base-Backbone interact. energy: -0.617 local terms energy: -403.887011 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -92.687 flat angles P-C4'-P energy: -57.223 tors. eta vs tors. theta energy: -108.663 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -977.644745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.644745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.253775 (E_RNA) where: Base-Base interactions energy: -662.764 where: short stacking energy: -257.068 Base-Backbone interact. energy: -2.636 local terms energy: -321.854352 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -66.030 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -916.263171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.263171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.280314 (E_RNA) where: Base-Base interactions energy: -631.581 where: short stacking energy: -274.113 Base-Backbone interact. energy: 1.055 local terms energy: -294.753806 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 9.017 (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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -682.487662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.576791 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -187.672 Base-Backbone interact. energy: -2.575 local terms energy: -273.878770 where: bonds (distance) C4'-P energy: -65.780 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -75.010 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 9.089 (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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1609.521575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.521575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.883997 (E_RNA) where: Base-Base interactions energy: -1104.812 where: short stacking energy: -484.840 Base-Backbone interact. energy: -2.579 local terms energy: -510.493025 where: bonds (distance) C4'-P energy: -90.839 bonds (distance) P-C4' energy: -95.935 flat angles C4'-P-C4' energy: -96.389 flat angles P-C4'-P energy: -72.984 tors. eta vs tors. theta energy: -154.345 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1549.989257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.989257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.812588 (E_RNA) where: Base-Base interactions energy: -1075.790 where: short stacking energy: -448.628 Base-Backbone interact. energy: -2.208 local terms energy: -477.814753 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -86.625 flat angles C4'-P-C4' energy: -109.818 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -138.512 Dist. restrs. and SS energy: 5.823 (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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1464.762517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.762517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.420320 (E_RNA) where: Base-Base interactions energy: -997.869 where: short stacking energy: -415.932 Base-Backbone interact. energy: -3.549 local terms energy: -468.002496 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -87.430 flat angles C4'-P-C4' energy: -106.713 flat angles P-C4'-P energy: -65.592 tors. eta vs tors. theta energy: -124.185 Dist. restrs. and SS energy: 4.658 (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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1383.232328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.232328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.153053 (E_RNA) where: Base-Base interactions energy: -942.145 where: short stacking energy: -399.492 Base-Backbone interact. energy: -0.982 local terms energy: -446.025377 where: bonds (distance) C4'-P energy: -76.016 bonds (distance) P-C4' energy: -92.035 flat angles C4'-P-C4' energy: -89.316 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -118.245 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1405.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.550624 (E_RNA) where: Base-Base interactions energy: -984.102 where: short stacking energy: -422.530 Base-Backbone interact. energy: -2.921 local terms energy: -424.526756 where: bonds (distance) C4'-P energy: -81.510 bonds (distance) P-C4' energy: -71.920 flat angles C4'-P-C4' energy: -80.061 flat angles P-C4'-P energy: -61.154 tors. eta vs tors. theta energy: -129.882 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1215.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.449288 (E_RNA) where: Base-Base interactions energy: -835.027 where: short stacking energy: -338.610 Base-Backbone interact. energy: -4.204 local terms energy: -378.217785 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -69.918 flat angles P-C4'-P energy: -61.089 tors. eta vs tors. theta energy: -95.791 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1202.141158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.141158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.751161 (E_RNA) where: Base-Base interactions energy: -820.423 where: short stacking energy: -344.799 Base-Backbone interact. energy: 3.285 local terms energy: -389.613629 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -91.323 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: 4.610 (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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -962.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.679511 (E_RNA) where: Base-Base interactions energy: -641.117 where: short stacking energy: -253.442 Base-Backbone interact. energy: -2.745 local terms energy: -327.817634 where: bonds (distance) C4'-P energy: -71.816 bonds (distance) P-C4' energy: -81.168 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -890.801390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.801390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.529513 (E_RNA) where: Base-Base interactions energy: -586.320 where: short stacking energy: -249.242 Base-Backbone interact. energy: -0.308 local terms energy: -308.901763 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -80.757 flat angles C4'-P-C4' energy: -81.563 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -682.176795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.412843 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -188.543 Base-Backbone interact. energy: 1.996 local terms energy: -258.648969 where: bonds (distance) C4'-P energy: -82.661 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1604.391493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.391493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.861020 (E_RNA) where: Base-Base interactions energy: -1110.708 where: short stacking energy: -455.952 Base-Backbone interact. energy: 3.473 local terms energy: -503.626215 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -98.602 flat angles C4'-P-C4' energy: -102.427 flat angles P-C4'-P energy: -69.436 tors. eta vs tors. theta energy: -145.161 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1535.626217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.626217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.290396 (E_RNA) where: Base-Base interactions energy: -1068.688 where: short stacking energy: -444.422 Base-Backbone interact. energy: -0.814 local terms energy: -473.788647 where: bonds (distance) C4'-P energy: -87.339 bonds (distance) P-C4' energy: -85.291 flat angles C4'-P-C4' energy: -95.208 flat angles P-C4'-P energy: -72.599 tors. eta vs tors. theta energy: -133.352 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1468.531964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.531964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.835523 (E_RNA) where: Base-Base interactions energy: -1021.888 where: short stacking energy: -423.710 Base-Backbone interact. energy: -3.134 local terms energy: -445.813033 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -87.401 flat angles C4'-P-C4' energy: -95.899 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. 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: -1420.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.180523 (E_RNA) where: Base-Base interactions energy: -984.205 where: short stacking energy: -414.043 Base-Backbone interact. energy: -2.584 local terms energy: -438.391480 where: bonds (distance) C4'-P energy: -84.231 bonds (distance) P-C4' energy: -87.819 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -123.830 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1350.944710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.904964 (E_RNA) where: Base-Base interactions energy: -909.552 where: short stacking energy: -377.967 Base-Backbone interact. energy: -1.770 local terms energy: -445.583183 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -89.364 flat angles C4'-P-C4' energy: -87.926 flat angles P-C4'-P energy: -63.700 tors. eta vs tors. theta energy: -122.306 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1233.174825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.174825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.682551 (E_RNA) where: Base-Base interactions energy: -843.840 where: short stacking energy: -351.772 Base-Backbone interact. energy: -1.057 local terms energy: -390.785987 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -96.068 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1169.866382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.866382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.503820 (E_RNA) where: Base-Base interactions energy: -764.056 where: short stacking energy: -322.926 Base-Backbone interact. energy: -0.788 local terms energy: -408.659964 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -83.008 flat angles C4'-P-C4' energy: -89.318 flat angles P-C4'-P energy: -66.435 tors. eta vs tors. theta energy: -95.420 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. 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: -1049.459989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.459989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.681715 (E_RNA) where: Base-Base interactions energy: -687.010 where: short stacking energy: -313.160 Base-Backbone interact. energy: -2.043 local terms energy: -373.628089 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -79.665 flat angles P-C4'-P energy: -71.795 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: 13.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -881.236594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.236594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.895814 (E_RNA) where: Base-Base interactions energy: -553.078 where: short stacking energy: -246.776 Base-Backbone interact. energy: -1.624 local terms energy: -334.194410 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -81.927 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -657.946251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.573968 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -185.526 Base-Backbone interact. energy: -2.929 local terms energy: -254.523139 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 14.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1599.797729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.797729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.525828 (E_RNA) where: Base-Base interactions energy: -1114.136 where: short stacking energy: -486.045 Base-Backbone interact. energy: 5.606 local terms energy: -497.995467 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -95.841 flat angles C4'-P-C4' energy: -107.769 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -147.035 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1525.889646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.889646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.293477 (E_RNA) where: Base-Base interactions energy: -1052.799 where: short stacking energy: -416.517 Base-Backbone interact. energy: -1.390 local terms energy: -473.103940 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -102.369 flat angles P-C4'-P energy: -70.888 tors. eta vs tors. theta energy: -124.396 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1498.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.925982 (E_RNA) where: Base-Base interactions energy: -1054.512 where: short stacking energy: -437.697 Base-Backbone interact. energy: -0.967 local terms energy: -450.447108 where: bonds (distance) C4'-P energy: -84.796 bonds (distance) P-C4' energy: -79.174 flat angles C4'-P-C4' energy: -94.674 flat angles P-C4'-P energy: -54.888 tors. eta vs tors. theta energy: -136.915 Dist. restrs. and SS energy: 7.426 (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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1432.928045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.760364 (E_RNA) where: Base-Base interactions energy: -1005.340 where: short stacking energy: -424.755 Base-Backbone interact. energy: -3.426 local terms energy: -428.994568 where: bonds (distance) C4'-P energy: -75.409 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -84.837 flat angles P-C4'-P energy: -67.258 tors. eta vs tors. theta energy: -124.521 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1344.658483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.658483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.316764 (E_RNA) where: Base-Base interactions energy: -930.396 where: short stacking energy: -376.988 Base-Backbone interact. energy: 0.368 local terms energy: -420.288457 where: bonds (distance) C4'-P energy: -81.005 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -55.827 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: 5.658 (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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1253.194330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.194330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.336808 (E_RNA) where: Base-Base interactions energy: -867.969 where: short stacking energy: -362.029 Base-Backbone interact. energy: -0.458 local terms energy: -387.909825 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -108.837 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: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1122.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.362097 (E_RNA) where: Base-Base interactions energy: -743.853 where: short stacking energy: -323.402 Base-Backbone interact. energy: -0.070 local terms energy: -383.438915 where: bonds (distance) C4'-P energy: -70.851 bonds (distance) P-C4' energy: -89.298 flat angles C4'-P-C4' energy: -83.342 flat angles P-C4'-P energy: -60.178 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1065.822697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.822697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.726996 (E_RNA) where: Base-Base interactions energy: -703.502 where: short stacking energy: -292.395 Base-Backbone interact. energy: -2.645 local terms energy: -370.579801 where: bonds (distance) C4'-P energy: -78.603 bonds (distance) P-C4' energy: -83.231 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -833.650772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.650772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.683254 (E_RNA) where: Base-Base interactions energy: -517.253 where: short stacking energy: -226.140 Base-Backbone interact. energy: -3.056 local terms energy: -318.374937 where: bonds (distance) C4'-P energy: -76.363 bonds (distance) P-C4' energy: -78.689 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -634.415723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.415723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.295134 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.181 local terms energy: -261.881053 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -76.275 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1607.529365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.529365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.871094 (E_RNA) where: Base-Base interactions energy: -1114.063 where: short stacking energy: -476.387 Base-Backbone interact. energy: 4.876 local terms energy: -506.684479 where: bonds (distance) C4'-P energy: -90.894 bonds (distance) P-C4' energy: -93.994 flat angles C4'-P-C4' energy: -102.808 flat angles P-C4'-P energy: -67.487 tors. eta vs tors. theta energy: -151.503 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1527.282213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.282213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.201630 (E_RNA) where: Base-Base interactions energy: -1075.766 where: short stacking energy: -438.223 Base-Backbone interact. energy: -0.819 local terms energy: -451.617110 where: bonds (distance) C4'-P energy: -83.942 bonds (distance) P-C4' energy: -90.664 flat angles C4'-P-C4' energy: -97.639 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -125.094 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1510.739133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.739133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.062234 (E_RNA) where: Base-Base interactions energy: -1036.653 where: short stacking energy: -439.263 Base-Backbone interact. energy: -0.705 local terms energy: -485.704870 where: bonds (distance) C4'-P energy: -89.813 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -100.084 flat angles P-C4'-P energy: -70.308 tors. eta vs tors. theta energy: -134.587 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1394.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.927391 (E_RNA) where: Base-Base interactions energy: -965.083 where: short stacking energy: -389.116 Base-Backbone interact. energy: 0.612 local terms energy: -433.456959 where: bonds (distance) C4'-P energy: -82.361 bonds (distance) P-C4' energy: -98.304 flat angles C4'-P-C4' energy: -88.276 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -107.448 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1373.536121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.536121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.141158 (E_RNA) where: Base-Base interactions energy: -940.008 where: short stacking energy: -397.906 Base-Backbone interact. energy: -1.041 local terms energy: -436.091851 where: bonds (distance) C4'-P energy: -84.095 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -118.444 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1245.669287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.669287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.092782 (E_RNA) where: Base-Base interactions energy: -830.125 where: short stacking energy: -374.644 Base-Backbone interact. energy: 0.236 local terms energy: -422.204134 where: bonds (distance) C4'-P energy: -72.381 bonds (distance) P-C4' energy: -80.456 flat angles C4'-P-C4' energy: -91.723 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -110.133 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1127.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.600629 (E_RNA) where: Base-Base interactions energy: -717.997 where: short stacking energy: -319.894 Base-Backbone interact. energy: -0.303 local terms energy: -416.300394 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -77.912 flat angles C4'-P-C4' energy: -99.040 flat angles P-C4'-P energy: -63.484 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: 6.640 (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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -996.334199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.334199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.552829 (E_RNA) where: Base-Base interactions energy: -685.221 where: short stacking energy: -291.111 Base-Backbone interact. energy: 0.363 local terms energy: -322.694861 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -77.800 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -850.878879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.878879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.690691 (E_RNA) where: Base-Base interactions energy: -549.512 where: short stacking energy: -224.903 Base-Backbone interact. energy: -2.828 local terms energy: -305.350866 where: bonds (distance) C4'-P energy: -77.827 bonds (distance) P-C4' energy: -73.889 flat angles C4'-P-C4' energy: -78.492 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -655.247015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.247015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.629917 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -171.897 Base-Backbone interact. energy: -3.261 local terms energy: -283.368251 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 20.383 (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: 455 Temperature: 0.900000 Total energy: -1589.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.973530 (E_RNA) where: Base-Base interactions energy: -1109.892 where: short stacking energy: -458.935 Base-Backbone interact. energy: -0.342 local terms energy: -486.739112 where: bonds (distance) C4'-P energy: -94.015 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -70.253 tors. eta vs tors. theta energy: -140.347 Dist. restrs. and SS energy: 7.442 (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: 455 Temperature: 0.950000 Total energy: -1547.161597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.161597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.180227 (E_RNA) where: Base-Base interactions energy: -1097.053 where: short stacking energy: -441.011 Base-Backbone interact. energy: -3.069 local terms energy: -448.058776 where: bonds (distance) C4'-P energy: -90.670 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -125.128 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1504.827288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.827288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.495843 (E_RNA) where: Base-Base interactions energy: -1029.950 where: short stacking energy: -434.878 Base-Backbone interact. energy: 3.386 local terms energy: -487.931179 where: bonds (distance) C4'-P energy: -87.475 bonds (distance) P-C4' energy: -100.257 flat angles C4'-P-C4' energy: -101.296 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -135.092 Dist. restrs. and SS energy: 9.669 (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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1470.497029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.497029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.209660 (E_RNA) where: Base-Base interactions energy: -1028.981 where: short stacking energy: -409.409 Base-Backbone interact. energy: 2.082 local terms energy: -446.310324 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -79.967 flat angles C4'-P-C4' energy: -92.211 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -125.148 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1335.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.740662 (E_RNA) where: Base-Base interactions energy: -917.242 where: short stacking energy: -377.971 Base-Backbone interact. energy: -0.158 local terms energy: -420.340830 where: bonds (distance) C4'-P energy: -77.900 bonds (distance) P-C4' energy: -84.130 flat angles C4'-P-C4' energy: -95.883 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -108.216 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1289.025733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.025733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.915972 (E_RNA) where: Base-Base interactions energy: -859.832 where: short stacking energy: -385.409 Base-Backbone interact. energy: -0.886 local terms energy: -433.198615 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -92.800 flat angles C4'-P-C4' energy: -93.837 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: -107.090 Dist. restrs. and SS energy: 4.890 (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: 455 Temperature: 1.200000 Total energy: -1130.404058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.404058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.261226 (E_RNA) where: Base-Base interactions energy: -794.688 where: short stacking energy: -309.315 Base-Backbone interact. energy: 0.992 local terms energy: -343.564679 where: bonds (distance) C4'-P energy: -68.279 bonds (distance) P-C4' energy: -79.642 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1059.913789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.913789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.655810 (E_RNA) where: Base-Base interactions energy: -698.742 where: short stacking energy: -294.489 Base-Backbone interact. energy: 0.905 local terms energy: -375.818385 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -83.188 flat angles C4'-P-C4' energy: -92.597 flat angles P-C4'-P energy: -53.556 tors. eta vs tors. theta energy: -70.130 Dist. restrs. and SS energy: 13.742 (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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -849.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.475337 (E_RNA) where: Base-Base interactions energy: -529.991 where: short stacking energy: -239.905 Base-Backbone interact. energy: -0.503 local terms energy: -322.981247 where: bonds (distance) C4'-P energy: -76.041 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -52.799 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -704.509610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.509610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.641204 (E_RNA) where: Base-Base interactions energy: -451.336 where: short stacking energy: -169.902 Base-Backbone interact. energy: 3.889 local terms energy: -267.194179 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -65.597 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 10.132 (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: 456 Temperature: 0.900000 Total energy: -1593.966606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.966606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.803142 (E_RNA) where: Base-Base interactions energy: -1087.162 where: short stacking energy: -470.457 Base-Backbone interact. energy: -1.220 local terms energy: -514.421060 where: bonds (distance) C4'-P energy: -87.438 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -110.973 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -143.206 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1544.753583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.753583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.341480 (E_RNA) where: Base-Base interactions energy: -1075.051 where: short stacking energy: -429.962 Base-Backbone interact. energy: -3.499 local terms energy: -467.792325 where: bonds (distance) C4'-P energy: -87.751 bonds (distance) P-C4' energy: -87.858 flat angles C4'-P-C4' energy: -105.183 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1518.357297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.357297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.564433 (E_RNA) where: Base-Base interactions energy: -1045.084 where: short stacking energy: -439.788 Base-Backbone interact. energy: 1.510 local terms energy: -476.990531 where: bonds (distance) C4'-P energy: -93.725 bonds (distance) P-C4' energy: -92.190 flat angles C4'-P-C4' energy: -93.134 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -135.042 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1431.850298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.850298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.252499 (E_RNA) where: Base-Base interactions energy: -991.568 where: short stacking energy: -406.329 Base-Backbone interact. energy: -3.501 local terms energy: -441.183327 where: bonds (distance) C4'-P energy: -67.047 bonds (distance) P-C4' energy: -100.572 flat angles C4'-P-C4' energy: -95.024 flat angles P-C4'-P energy: -56.680 tors. eta vs tors. theta energy: -121.862 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1311.911938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.911938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.152855 (E_RNA) where: Base-Base interactions energy: -899.220 where: short stacking energy: -375.171 Base-Backbone interact. energy: -0.352 local terms energy: -415.581733 where: bonds (distance) C4'-P energy: -93.020 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -60.714 tors. eta vs tors. theta energy: -95.391 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1240.916126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.916126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.797229 (E_RNA) where: Base-Base interactions energy: -857.258 where: short stacking energy: -374.058 Base-Backbone interact. energy: 1.038 local terms energy: -391.577062 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -73.308 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -106.189 Dist. restrs. and SS energy: 6.881 (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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1167.838086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.838086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.257519 (E_RNA) where: Base-Base interactions energy: -810.900 where: short stacking energy: -327.165 Base-Backbone interact. energy: 3.349 local terms energy: -364.706537 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1076.572229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.572229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.911396 (E_RNA) where: Base-Base interactions energy: -732.199 where: short stacking energy: -295.637 Base-Backbone interact. energy: 1.304 local terms energy: -361.016526 where: bonds (distance) C4'-P energy: -70.766 bonds (distance) P-C4' energy: -88.519 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -805.380182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.380182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.844036 (E_RNA) where: Base-Base interactions energy: -521.199 where: short stacking energy: -234.544 Base-Backbone interact. energy: 0.394 local terms energy: -295.038628 where: bonds (distance) C4'-P energy: -70.913 bonds (distance) P-C4' energy: -76.681 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 10.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -713.277367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.277367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.018159 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -193.953 Base-Backbone interact. energy: -1.352 local terms energy: -288.658908 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -80.237 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 16.741 (S_DIST_RNA) chem. 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: -1588.323145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.323145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.471684 (E_RNA) where: Base-Base interactions energy: -1096.266 where: short stacking energy: -470.353 Base-Backbone interact. energy: -1.988 local terms energy: -498.217440 where: bonds (distance) C4'-P energy: -80.336 bonds (distance) P-C4' energy: -92.802 flat angles C4'-P-C4' energy: -112.201 flat angles P-C4'-P energy: -71.645 tors. eta vs tors. theta energy: -141.232 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1545.202959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.202959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.478871 (E_RNA) where: Base-Base interactions energy: -1059.975 where: short stacking energy: -438.004 Base-Backbone interact. energy: 0.675 local terms energy: -487.178873 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -93.790 flat angles C4'-P-C4' energy: -101.151 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -138.359 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1498.616202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.616202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.180257 (E_RNA) where: Base-Base interactions energy: -1033.716 where: short stacking energy: -414.270 Base-Backbone interact. energy: -4.866 local terms energy: -461.598065 where: bonds (distance) C4'-P energy: -85.680 bonds (distance) P-C4' energy: -89.298 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -64.777 tors. eta vs tors. theta energy: -118.052 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: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1436.850566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.850566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.967956 (E_RNA) where: Base-Base interactions energy: -977.259 where: short stacking energy: -396.749 Base-Backbone interact. energy: -1.276 local terms energy: -466.432329 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -90.592 flat angles C4'-P-C4' energy: -99.073 flat angles P-C4'-P energy: -67.425 tors. eta vs tors. theta energy: -124.088 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1365.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.149381 (E_RNA) where: Base-Base interactions energy: -940.213 where: short stacking energy: -385.840 Base-Backbone interact. energy: -1.922 local terms energy: -426.014659 where: bonds (distance) C4'-P energy: -93.623 bonds (distance) P-C4' energy: -78.080 flat angles C4'-P-C4' energy: -89.872 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -108.326 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1265.763280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.763280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.123080 (E_RNA) where: Base-Base interactions energy: -858.610 where: short stacking energy: -363.140 Base-Backbone interact. energy: 0.172 local terms energy: -415.685128 where: bonds (distance) C4'-P energy: -83.268 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -109.212 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1098.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.680414 (E_RNA) where: Base-Base interactions energy: -746.146 where: short stacking energy: -304.894 Base-Backbone interact. energy: -0.883 local terms energy: -354.650771 where: bonds (distance) C4'-P energy: -77.940 bonds (distance) P-C4' energy: -79.323 flat angles C4'-P-C4' energy: -81.064 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -954.022599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.022599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.787418 (E_RNA) where: Base-Base interactions energy: -653.730 where: short stacking energy: -252.922 Base-Backbone interact. energy: -0.850 local terms energy: -306.207850 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -83.503 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -806.880844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.880844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.242275 (E_RNA) where: Base-Base interactions energy: -525.653 where: short stacking energy: -235.901 Base-Backbone interact. energy: -1.765 local terms energy: -281.823890 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -68.264 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -37.895 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -692.100604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.886030 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.956 local terms energy: -288.753406 where: bonds (distance) C4'-P energy: -79.564 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 9.785 (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: 458 Temperature: 0.900000 Total energy: -1623.151476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.151476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.409470 (E_RNA) where: Base-Base interactions energy: -1116.344 where: short stacking energy: -463.235 Base-Backbone interact. energy: -1.443 local terms energy: -516.622540 where: bonds (distance) C4'-P energy: -92.468 bonds (distance) P-C4' energy: -97.784 flat angles C4'-P-C4' energy: -109.019 flat angles P-C4'-P energy: -70.939 tors. eta vs tors. theta energy: -146.413 Dist. restrs. and SS energy: 11.258 (S_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: 458 Temperature: 0.950000 Total energy: -1530.130340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.747249 (E_RNA) where: Base-Base interactions energy: -1045.027 where: short stacking energy: -447.590 Base-Backbone interact. energy: -3.024 local terms energy: -484.695852 where: bonds (distance) C4'-P energy: -86.613 bonds (distance) P-C4' energy: -85.297 flat angles C4'-P-C4' energy: -98.437 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -144.037 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1500.509591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.509591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.380608 (E_RNA) where: Base-Base interactions energy: -1040.929 where: short stacking energy: -418.844 Base-Backbone interact. energy: -2.892 local terms energy: -458.559539 where: bonds (distance) C4'-P energy: -75.552 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -106.593 flat angles P-C4'-P energy: -74.509 tors. eta vs tors. theta energy: -119.586 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1447.159579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.159579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.545519 (E_RNA) where: Base-Base interactions energy: -1014.814 where: short stacking energy: -420.846 Base-Backbone interact. energy: -0.602 local terms energy: -437.128902 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -96.748 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -124.548 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1412.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.314900 (E_RNA) where: Base-Base interactions energy: -984.608 where: short stacking energy: -421.494 Base-Backbone interact. energy: -4.119 local terms energy: -430.587901 where: bonds (distance) C4'-P energy: -86.631 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -96.055 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -119.360 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1215.165237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.165237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.281003 (E_RNA) where: Base-Base interactions energy: -806.222 where: short stacking energy: -349.071 Base-Backbone interact. energy: 1.950 local terms energy: -418.008481 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -81.550 flat angles C4'-P-C4' energy: -90.948 flat angles P-C4'-P energy: -69.274 tors. eta vs tors. theta energy: -102.401 Dist. restrs. and SS energy: 7.116 (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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1062.732688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.732688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.275520 (E_RNA) where: Base-Base interactions energy: -716.687 where: short stacking energy: -272.130 Base-Backbone interact. energy: -1.771 local terms energy: -345.817168 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -83.145 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -55.496 tors. eta vs tors. theta energy: -67.776 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -928.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.496606 (E_RNA) where: Base-Base interactions energy: -623.106 where: short stacking energy: -270.894 Base-Backbone interact. energy: -2.553 local terms energy: -322.837318 where: bonds (distance) C4'-P energy: -76.016 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 19.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -775.277709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.277709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.335959 (E_RNA) where: Base-Base interactions energy: -488.779 where: short stacking energy: -232.789 Base-Backbone interact. energy: 1.076 local terms energy: -297.632172 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -74.970 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 10.058 (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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -806.240904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.240904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.452604 (E_RNA) where: Base-Base interactions energy: -514.668 where: short stacking energy: -237.663 Base-Backbone interact. energy: 3.507 local terms energy: -300.291424 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -83.926 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. 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: -1630.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.506975 (E_RNA) where: Base-Base interactions energy: -1124.083 where: short stacking energy: -479.846 Base-Backbone interact. energy: -1.470 local terms energy: -514.953704 where: bonds (distance) C4'-P energy: -96.323 bonds (distance) P-C4' energy: -92.994 flat angles C4'-P-C4' energy: -103.246 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -149.946 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1552.299061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.146062 (E_RNA) where: Base-Base interactions energy: -1070.124 where: short stacking energy: -469.987 Base-Backbone interact. energy: -3.109 local terms energy: -481.913270 where: bonds (distance) C4'-P energy: -80.438 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -106.457 flat angles P-C4'-P energy: -66.193 tors. eta vs tors. theta energy: -144.016 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1508.796238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.796238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.152503 (E_RNA) where: Base-Base interactions energy: -1060.159 where: short stacking energy: -438.702 Base-Backbone interact. energy: -1.075 local terms energy: -448.918791 where: bonds (distance) C4'-P energy: -70.657 bonds (distance) P-C4' energy: -82.071 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -131.904 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1411.673091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.673091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.779916 (E_RNA) where: Base-Base interactions energy: -986.547 where: short stacking energy: -411.037 Base-Backbone interact. energy: 0.153 local terms energy: -429.385953 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -86.477 flat angles C4'-P-C4' energy: -85.431 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 4.107 (S_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: 459 Temperature: 1.100000 Total energy: -1411.314347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.314347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.233285 (E_RNA) where: Base-Base interactions energy: -971.878 where: short stacking energy: -387.235 Base-Backbone interact. energy: -0.242 local terms energy: -443.113603 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -89.397 flat angles C4'-P-C4' energy: -99.693 flat angles P-C4'-P energy: -61.494 tors. eta vs tors. theta energy: -116.459 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1195.200818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.200818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.874442 (E_RNA) where: Base-Base interactions energy: -811.486 where: short stacking energy: -322.285 Base-Backbone interact. energy: 0.876 local terms energy: -389.264258 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -86.636 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -93.610 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1114.377867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.377867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.432893 (E_RNA) where: Base-Base interactions energy: -749.748 where: short stacking energy: -310.115 Base-Backbone interact. energy: -1.514 local terms energy: -366.171134 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -71.724 flat angles C4'-P-C4' energy: -73.328 flat angles P-C4'-P energy: -53.996 tors. eta vs tors. theta energy: -84.798 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -928.809527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.809527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.862538 (E_RNA) where: Base-Base interactions energy: -619.971 where: short stacking energy: -250.727 Base-Backbone interact. energy: -4.233 local terms energy: -323.657991 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 19.053 (S_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: 459 Temperature: 1.300000 Total energy: -775.579284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.579284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.342628 (E_RNA) where: Base-Base interactions energy: -483.251 where: short stacking energy: -238.016 Base-Backbone interact. energy: 0.189 local terms energy: -305.281269 where: bonds (distance) C4'-P energy: -76.255 bonds (distance) P-C4' energy: -70.320 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -746.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.022496 (E_RNA) where: Base-Base interactions energy: -484.701 where: short stacking energy: -221.161 Base-Backbone interact. energy: -1.381 local terms energy: -263.940336 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -69.017 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -28.473 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1616.769044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.769044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.156561 (E_RNA) where: Base-Base interactions energy: -1126.427 where: short stacking energy: -482.347 Base-Backbone interact. energy: -1.716 local terms energy: -498.014026 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -93.030 flat angles C4'-P-C4' energy: -107.227 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -146.843 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1557.511210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.511210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.366876 (E_RNA) where: Base-Base interactions energy: -1072.790 where: short stacking energy: -473.201 Base-Backbone interact. energy: 1.469 local terms energy: -489.045452 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -94.460 flat angles C4'-P-C4' energy: -105.158 flat angles P-C4'-P energy: -73.263 tors. eta vs tors. theta energy: -146.869 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1488.071412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.071412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.721252 (E_RNA) where: Base-Base interactions energy: -1036.471 where: short stacking energy: -418.342 Base-Backbone interact. energy: -3.428 local terms energy: -451.822123 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -86.984 flat angles C4'-P-C4' energy: -99.235 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -123.352 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1391.037311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.037311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.596444 (E_RNA) where: Base-Base interactions energy: -960.879 where: short stacking energy: -400.096 Base-Backbone interact. energy: 5.041 local terms energy: -436.758380 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -90.425 flat angles C4'-P-C4' energy: -89.821 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -115.944 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1374.268706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.268706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.452685 (E_RNA) where: Base-Base interactions energy: -964.380 where: short stacking energy: -393.691 Base-Backbone interact. energy: 2.820 local terms energy: -417.892684 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -122.071 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1210.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.116962 (E_RNA) where: Base-Base interactions energy: -824.025 where: short stacking energy: -348.889 Base-Backbone interact. energy: 0.636 local terms energy: -389.727988 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -82.991 flat angles C4'-P-C4' energy: -98.205 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -97.857 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1167.789585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.789585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.054372 (E_RNA) where: Base-Base interactions energy: -773.431 where: short stacking energy: -319.748 Base-Backbone interact. energy: -1.219 local terms energy: -394.404103 where: bonds (distance) C4'-P energy: -82.213 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -89.732 flat angles P-C4'-P energy: -59.460 tors. eta vs tors. theta energy: -88.212 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -925.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.017689 (E_RNA) where: Base-Base interactions energy: -632.311 where: short stacking energy: -262.544 Base-Backbone interact. energy: 4.032 local terms energy: -309.738727 where: bonds (distance) C4'-P energy: -73.433 bonds (distance) P-C4' energy: -69.211 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 12.802 (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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -766.087692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.087692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.196706 (E_RNA) where: Base-Base interactions energy: -454.538 where: short stacking energy: -211.955 Base-Backbone interact. energy: 1.653 local terms energy: -319.311529 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -77.427 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -751.244754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.244754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.778664 (E_RNA) where: Base-Base interactions energy: -468.646 where: short stacking energy: -176.532 Base-Backbone interact. energy: -1.290 local terms energy: -284.842321 where: bonds (distance) C4'-P energy: -73.496 bonds (distance) P-C4' energy: -85.363 flat angles C4'-P-C4' energy: -74.847 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 3.534 (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: 461 Temperature: 0.900000 Total energy: -1622.236598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.236598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.208133 (E_RNA) where: Base-Base interactions energy: -1117.280 where: short stacking energy: -473.189 Base-Backbone interact. energy: 0.165 local terms energy: -513.092783 where: bonds (distance) C4'-P energy: -87.743 bonds (distance) P-C4' energy: -92.156 flat angles C4'-P-C4' energy: -108.645 flat angles P-C4'-P energy: -75.760 tors. eta vs tors. theta energy: -148.789 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1550.543262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.543262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.370263 (E_RNA) where: Base-Base interactions energy: -1071.613 where: short stacking energy: -464.530 Base-Backbone interact. energy: -0.775 local terms energy: -480.982230 where: bonds (distance) C4'-P energy: -81.097 bonds (distance) P-C4' energy: -89.886 flat angles C4'-P-C4' energy: -104.085 flat angles P-C4'-P energy: -60.996 tors. eta vs tors. theta energy: -144.918 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1520.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.831934 (E_RNA) where: Base-Base interactions energy: -1057.232 where: short stacking energy: -437.429 Base-Backbone interact. energy: -1.565 local terms energy: -463.035448 where: bonds (distance) C4'-P energy: -90.622 bonds (distance) P-C4' energy: -85.264 flat angles C4'-P-C4' energy: -96.224 flat angles P-C4'-P energy: -65.385 tors. eta vs tors. theta energy: -125.540 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1377.686465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.686465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.106963 (E_RNA) where: Base-Base interactions energy: -958.418 where: short stacking energy: -381.365 Base-Backbone interact. energy: 0.013 local terms energy: -422.702344 where: bonds (distance) C4'-P energy: -79.153 bonds (distance) P-C4' energy: -79.496 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1370.988587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.988587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.641814 (E_RNA) where: Base-Base interactions energy: -947.414 where: short stacking energy: -385.052 Base-Backbone interact. energy: 1.484 local terms energy: -430.711668 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -81.344 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -63.850 tors. eta vs tors. theta energy: -109.479 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1147.187159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.187159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.281713 (E_RNA) where: Base-Base interactions energy: -776.621 where: short stacking energy: -332.843 Base-Backbone interact. energy: 3.683 local terms energy: -380.343442 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -93.832 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1186.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.686299 (E_RNA) where: Base-Base interactions energy: -788.108 where: short stacking energy: -339.098 Base-Backbone interact. energy: 2.947 local terms energy: -406.526101 where: bonds (distance) C4'-P energy: -82.670 bonds (distance) P-C4' energy: -70.540 flat angles C4'-P-C4' energy: -85.787 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -91.817 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -976.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.766875 (E_RNA) where: Base-Base interactions energy: -653.635 where: short stacking energy: -259.291 Base-Backbone interact. energy: 0.999 local terms energy: -332.131095 where: bonds (distance) C4'-P energy: -79.535 bonds (distance) P-C4' energy: -69.921 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 8.605 (S_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: 461 Temperature: 1.300000 Total energy: -760.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.373512 (E_RNA) where: Base-Base interactions energy: -470.503 where: short stacking energy: -201.624 Base-Backbone interact. energy: 0.593 local terms energy: -303.463725 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -84.394 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 13.132 (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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -805.683034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.683034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.215385 (E_RNA) where: Base-Base interactions energy: -529.198 where: short stacking energy: -221.487 Base-Backbone interact. energy: -0.985 local terms energy: -286.032486 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 10.532 (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: 462 Temperature: 0.900000 Total energy: -1615.994054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.994054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.968549 (E_RNA) where: Base-Base interactions energy: -1131.032 where: short stacking energy: -478.586 Base-Backbone interact. energy: -1.419 local terms energy: -491.517301 where: bonds (distance) C4'-P energy: -84.411 bonds (distance) P-C4' energy: -85.742 flat angles C4'-P-C4' energy: -110.171 flat angles P-C4'-P energy: -65.367 tors. eta vs tors. theta energy: -145.826 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1573.871788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.029572 (E_RNA) where: Base-Base interactions energy: -1084.581 where: short stacking energy: -450.970 Base-Backbone interact. energy: -2.176 local terms energy: -493.271718 where: bonds (distance) C4'-P energy: -94.397 bonds (distance) P-C4' energy: -98.793 flat angles C4'-P-C4' energy: -91.745 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -142.731 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1532.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.010235 (E_RNA) where: Base-Base interactions energy: -1072.899 where: short stacking energy: -439.627 Base-Backbone interact. energy: -3.736 local terms energy: -457.374708 where: bonds (distance) C4'-P energy: -85.672 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -107.235 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -131.839 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1431.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.788645 (E_RNA) where: Base-Base interactions energy: -985.672 where: short stacking energy: -400.842 Base-Backbone interact. energy: -0.953 local terms energy: -449.163928 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -94.697 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1402.093371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.093371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.469265 (E_RNA) where: Base-Base interactions energy: -977.545 where: short stacking energy: -390.748 Base-Backbone interact. energy: -1.383 local terms energy: -428.541718 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -85.339 flat angles P-C4'-P energy: -60.900 tors. eta vs tors. theta energy: -119.560 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1159.205192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.160679 (E_RNA) where: Base-Base interactions energy: -784.135 where: short stacking energy: -336.207 Base-Backbone interact. energy: 6.340 local terms energy: -387.365430 where: bonds (distance) C4'-P energy: -86.074 bonds (distance) P-C4' energy: -76.348 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1144.733865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.733865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.669737 (E_RNA) where: Base-Base interactions energy: -787.101 where: short stacking energy: -345.020 Base-Backbone interact. energy: 3.747 local terms energy: -368.316564 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -88.079 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -972.730796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.730796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.109520 (E_RNA) where: Base-Base interactions energy: -641.752 where: short stacking energy: -258.613 Base-Backbone interact. energy: -2.235 local terms energy: -336.122659 where: bonds (distance) C4'-P energy: -80.799 bonds (distance) P-C4' energy: -80.669 flat angles C4'-P-C4' energy: -80.615 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -873.638321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.638321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.446496 (E_RNA) where: Base-Base interactions energy: -570.174 where: short stacking energy: -242.742 Base-Backbone interact. energy: -2.642 local terms energy: -305.630808 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -74.184 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 4.808 (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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -739.676280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.676280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.718522 (E_RNA) where: Base-Base interactions energy: -460.397 where: short stacking energy: -189.582 Base-Backbone interact. energy: -3.474 local terms energy: -288.847180 where: bonds (distance) C4'-P energy: -81.298 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 13.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1612.916921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.916921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.199322 (E_RNA) where: Base-Base interactions energy: -1102.115 where: short stacking energy: -454.682 Base-Backbone interact. energy: -0.735 local terms energy: -518.349866 where: bonds (distance) C4'-P energy: -97.687 bonds (distance) P-C4' energy: -91.457 flat angles C4'-P-C4' energy: -110.235 flat angles P-C4'-P energy: -72.932 tors. eta vs tors. theta energy: -146.038 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1539.795292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.795292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.132196 (E_RNA) where: Base-Base interactions energy: -1065.870 where: short stacking energy: -441.211 Base-Backbone interact. energy: 2.409 local terms energy: -478.672087 where: bonds (distance) C4'-P energy: -92.627 bonds (distance) P-C4' energy: -96.107 flat angles C4'-P-C4' energy: -100.474 flat angles P-C4'-P energy: -62.043 tors. eta vs tors. theta energy: -127.421 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1526.768692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.768692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.269910 (E_RNA) where: Base-Base interactions energy: -1045.348 where: short stacking energy: -446.024 Base-Backbone interact. energy: -2.192 local terms energy: -485.729402 where: bonds (distance) C4'-P energy: -85.990 bonds (distance) P-C4' energy: -97.774 flat angles C4'-P-C4' energy: -97.082 flat angles P-C4'-P energy: -62.444 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 6.501 (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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1431.771413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.771413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.152185 (E_RNA) where: Base-Base interactions energy: -998.439 where: short stacking energy: -418.003 Base-Backbone interact. energy: -3.571 local terms energy: -434.143087 where: bonds (distance) C4'-P energy: -86.563 bonds (distance) P-C4' energy: -85.322 flat angles C4'-P-C4' energy: -94.833 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -116.914 Dist. restrs. and SS energy: 4.381 (S_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: 463 Temperature: 1.100000 Total energy: -1372.910314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.910314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.661807 (E_RNA) where: Base-Base interactions energy: -944.650 where: short stacking energy: -393.733 Base-Backbone interact. energy: -3.422 local terms energy: -430.590375 where: bonds (distance) C4'-P energy: -74.523 bonds (distance) P-C4' energy: -80.852 flat angles C4'-P-C4' energy: -97.269 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -118.795 Dist. restrs. and SS energy: 5.751 (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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1172.044185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.044185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.800973 (E_RNA) where: Base-Base interactions energy: -779.462 where: short stacking energy: -343.161 Base-Backbone interact. energy: 3.808 local terms energy: -399.147048 where: bonds (distance) C4'-P energy: -75.594 bonds (distance) P-C4' energy: -73.909 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -98.995 Dist. restrs. and SS energy: 2.757 (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: 463 Temperature: 1.200000 Total energy: -1104.259201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.259201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.584150 (E_RNA) where: Base-Base interactions energy: -755.826 where: short stacking energy: -297.860 Base-Backbone interact. energy: 3.050 local terms energy: -353.808176 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -76.558 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -67.860 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -960.737755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.737755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.328293 (E_RNA) where: Base-Base interactions energy: -638.613 where: short stacking energy: -269.197 Base-Backbone interact. energy: 0.013 local terms energy: -327.728099 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -78.736 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -830.832079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.832079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.401995 (E_RNA) where: Base-Base interactions energy: -528.679 where: short stacking energy: -199.618 Base-Backbone interact. energy: -1.892 local terms energy: -303.830520 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -734.549567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.549567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.362808 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -204.562 Base-Backbone interact. energy: 0.931 local terms energy: -295.728360 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -54.447 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1577.915884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.915884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.698277 (E_RNA) where: Base-Base interactions energy: -1102.061 where: short stacking energy: -443.885 Base-Backbone interact. energy: -2.296 local terms energy: -476.341184 where: bonds (distance) C4'-P energy: -80.542 bonds (distance) P-C4' energy: -87.151 flat angles C4'-P-C4' energy: -113.563 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -126.639 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1555.066731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.066731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.410110 (E_RNA) where: Base-Base interactions energy: -1065.464 where: short stacking energy: -447.576 Base-Backbone interact. energy: -1.306 local terms energy: -495.639910 where: bonds (distance) C4'-P energy: -93.285 bonds (distance) P-C4' energy: -96.549 flat angles C4'-P-C4' energy: -102.009 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -138.545 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1521.816361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.816361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.115283 (E_RNA) where: Base-Base interactions energy: -1059.820 where: short stacking energy: -423.388 Base-Backbone interact. energy: 2.234 local terms energy: -468.529726 where: bonds (distance) C4'-P energy: -76.421 bonds (distance) P-C4' energy: -95.640 flat angles C4'-P-C4' energy: -99.698 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -130.497 Dist. restrs. and SS energy: 4.299 (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: 464 Temperature: 1.050000 Total energy: -1396.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.420230 (E_RNA) where: Base-Base interactions energy: -974.424 where: short stacking energy: -386.345 Base-Backbone interact. energy: -1.327 local terms energy: -425.668733 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -81.897 flat angles C4'-P-C4' energy: -100.983 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -115.967 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1377.661722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.661722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.371334 (E_RNA) where: Base-Base interactions energy: -943.637 where: short stacking energy: -392.088 Base-Backbone interact. energy: -0.240 local terms energy: -438.494448 where: bonds (distance) C4'-P energy: -88.089 bonds (distance) P-C4' energy: -77.099 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -60.023 tors. eta vs tors. theta energy: -123.135 Dist. restrs. and SS energy: 4.710 (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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1179.740617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.740617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.656860 (E_RNA) where: Base-Base interactions energy: -794.219 where: short stacking energy: -336.444 Base-Backbone interact. energy: -1.456 local terms energy: -386.982486 where: bonds (distance) C4'-P energy: -82.674 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -88.333 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1172.659610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.659610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.878074 (E_RNA) where: Base-Base interactions energy: -789.477 where: short stacking energy: -332.359 Base-Backbone interact. energy: 0.596 local terms energy: -389.997789 where: bonds (distance) C4'-P energy: -83.648 bonds (distance) P-C4' energy: -83.720 flat angles C4'-P-C4' energy: -89.817 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. 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: -1005.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.373772 (E_RNA) where: Base-Base interactions energy: -664.317 where: short stacking energy: -275.893 Base-Backbone interact. energy: 0.978 local terms energy: -349.034552 where: bonds (distance) C4'-P energy: -83.598 bonds (distance) P-C4' energy: -77.511 flat angles C4'-P-C4' energy: -84.585 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -847.705901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.705901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.799204 (E_RNA) where: Base-Base interactions energy: -547.145 where: short stacking energy: -234.165 Base-Backbone interact. energy: 3.413 local terms energy: -316.067098 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -696.152038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.152038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.234995 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -189.781 Base-Backbone interact. energy: 3.306 local terms energy: -277.312407 where: bonds (distance) C4'-P energy: -76.662 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 13.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1538.427748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.427748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.264924 (E_RNA) where: Base-Base interactions energy: -1062.200 where: short stacking energy: -433.292 Base-Backbone interact. energy: -3.194 local terms energy: -475.870584 where: bonds (distance) C4'-P energy: -90.801 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -102.688 flat angles P-C4'-P energy: -67.350 tors. eta vs tors. theta energy: -122.198 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1554.680773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.680773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.775659 (E_RNA) where: Base-Base interactions energy: -1088.543 where: short stacking energy: -444.515 Base-Backbone interact. energy: -2.584 local terms energy: -468.649339 where: bonds (distance) C4'-P energy: -84.757 bonds (distance) P-C4' energy: -89.256 flat angles C4'-P-C4' energy: -98.899 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -134.817 Dist. restrs. and SS energy: 5.095 (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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1526.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.428012 (E_RNA) where: Base-Base interactions energy: -1033.576 where: short stacking energy: -436.719 Base-Backbone interact. energy: -0.629 local terms energy: -500.223318 where: bonds (distance) C4'-P energy: -94.208 bonds (distance) P-C4' energy: -104.258 flat angles C4'-P-C4' energy: -104.153 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -135.738 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1407.758802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.758802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.864612 (E_RNA) where: Base-Base interactions energy: -971.525 where: short stacking energy: -397.608 Base-Backbone interact. energy: -3.077 local terms energy: -436.263423 where: bonds (distance) C4'-P energy: -82.295 bonds (distance) P-C4' energy: -91.117 flat angles C4'-P-C4' energy: -92.547 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -118.674 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1395.910766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.910766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.839256 (E_RNA) where: Base-Base interactions energy: -979.078 where: short stacking energy: -410.107 Base-Backbone interact. energy: -1.711 local terms energy: -425.049936 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -72.706 flat angles C4'-P-C4' energy: -101.177 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -114.135 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1181.804718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.804718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.904769 (E_RNA) where: Base-Base interactions energy: -805.330 where: short stacking energy: -330.032 Base-Backbone interact. energy: -0.542 local terms energy: -380.032784 where: bonds (distance) C4'-P energy: -81.799 bonds (distance) P-C4' energy: -73.172 flat angles C4'-P-C4' energy: -86.222 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1154.618345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.618345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.306634 (E_RNA) where: Base-Base interactions energy: -783.436 where: short stacking energy: -304.261 Base-Backbone interact. energy: -0.298 local terms energy: -379.573255 where: bonds (distance) C4'-P energy: -84.628 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -82.377 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 8.688 (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: 465 Temperature: 1.250000 Total energy: -972.434400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.434400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.196722 (E_RNA) where: Base-Base interactions energy: -651.089 where: short stacking energy: -261.933 Base-Backbone interact. energy: 1.123 local terms energy: -334.229883 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -81.687 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 11.762 (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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -794.925584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.925584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.272587 (E_RNA) where: Base-Base interactions energy: -509.305 where: short stacking energy: -206.455 Base-Backbone interact. energy: 2.021 local terms energy: -290.988537 where: bonds (distance) C4'-P energy: -69.303 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -29.920 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -735.010275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.010275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.390008 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -191.390 Base-Backbone interact. energy: -2.661 local terms energy: -309.729013 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1562.744451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.035371 (E_RNA) where: Base-Base interactions energy: -1076.583 where: short stacking energy: -451.822 Base-Backbone interact. energy: -3.469 local terms energy: -483.983048 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -100.265 flat angles C4'-P-C4' energy: -106.773 flat angles P-C4'-P energy: -79.082 tors. eta vs tors. theta energy: -120.980 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: 466 Temperature: 0.950000 Total energy: -1570.776124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.776124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.631056 (E_RNA) where: Base-Base interactions energy: -1089.958 where: short stacking energy: -453.965 Base-Backbone interact. energy: 0.396 local terms energy: -485.069655 where: bonds (distance) C4'-P energy: -76.118 bonds (distance) P-C4' energy: -98.921 flat angles C4'-P-C4' energy: -96.652 flat angles P-C4'-P energy: -80.690 tors. eta vs tors. theta energy: -132.688 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1531.402413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.402413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.450890 (E_RNA) where: Base-Base interactions energy: -1032.109 where: short stacking energy: -473.321 Base-Backbone interact. energy: -4.750 local terms energy: -501.591328 where: bonds (distance) C4'-P energy: -78.854 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -99.666 flat angles P-C4'-P energy: -76.541 tors. eta vs tors. theta energy: -147.572 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1420.717656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.717656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.213288 (E_RNA) where: Base-Base interactions energy: -989.205 where: short stacking energy: -400.133 Base-Backbone interact. energy: -2.076 local terms energy: -431.932170 where: bonds (distance) C4'-P energy: -81.271 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -99.835 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -119.596 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1381.761670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.761670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.706087 (E_RNA) where: Base-Base interactions energy: -953.899 where: short stacking energy: -417.802 Base-Backbone interact. energy: -0.372 local terms energy: -433.435627 where: bonds (distance) C4'-P energy: -88.591 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -87.155 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -120.460 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1187.007388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.007388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.277885 (E_RNA) where: Base-Base interactions energy: -793.653 where: short stacking energy: -321.015 Base-Backbone interact. energy: -2.846 local terms energy: -395.778901 where: bonds (distance) C4'-P energy: -77.969 bonds (distance) P-C4' energy: -95.272 flat angles C4'-P-C4' energy: -82.330 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1191.353553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.353553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.710339 (E_RNA) where: Base-Base interactions energy: -814.345 where: short stacking energy: -349.051 Base-Backbone interact. energy: 0.897 local terms energy: -385.262954 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -86.870 flat angles C4'-P-C4' energy: -87.234 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -88.720 Dist. restrs. and SS energy: 7.357 (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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -965.778063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.778063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.604212 (E_RNA) where: Base-Base interactions energy: -645.770 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.743 local terms energy: -327.091801 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -838.853745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.853745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.587908 (E_RNA) where: Base-Base interactions energy: -535.571 where: short stacking energy: -236.564 Base-Backbone interact. energy: 0.976 local terms energy: -315.992722 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -78.840 flat angles C4'-P-C4' energy: -67.901 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -704.370551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.370551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.346067 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -186.341 Base-Backbone interact. energy: -0.900 local terms energy: -272.958819 where: bonds (distance) C4'-P energy: -69.815 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 8.976 (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: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1559.279966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.279966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.702047 (E_RNA) where: Base-Base interactions energy: -1090.207 where: short stacking energy: -448.346 Base-Backbone interact. energy: 0.990 local terms energy: -471.485061 where: bonds (distance) C4'-P energy: -95.778 bonds (distance) P-C4' energy: -92.061 flat angles C4'-P-C4' energy: -93.466 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -123.474 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: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1543.099770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.099770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.284390 (E_RNA) where: Base-Base interactions energy: -1059.348 where: short stacking energy: -419.004 Base-Backbone interact. energy: -1.757 local terms energy: -483.179483 where: bonds (distance) C4'-P energy: -82.929 bonds (distance) P-C4' energy: -102.518 flat angles C4'-P-C4' energy: -95.097 flat angles P-C4'-P energy: -80.120 tors. eta vs tors. theta energy: -122.516 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1535.366652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.366652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.056123 (E_RNA) where: Base-Base interactions energy: -1072.761 where: short stacking energy: -464.238 Base-Backbone interact. energy: 0.751 local terms energy: -470.045767 where: bonds (distance) C4'-P energy: -80.282 bonds (distance) P-C4' energy: -95.329 flat angles C4'-P-C4' energy: -89.243 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -142.269 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1421.442527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.442527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.082589 (E_RNA) where: Base-Base interactions energy: -972.408 where: short stacking energy: -409.997 Base-Backbone interact. energy: 0.644 local terms energy: -453.319127 where: bonds (distance) C4'-P energy: -81.726 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -104.905 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -126.844 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1353.527718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.527718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.932312 (E_RNA) where: Base-Base interactions energy: -940.691 where: short stacking energy: -376.632 Base-Backbone interact. energy: 0.893 local terms energy: -417.134456 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -92.620 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -105.173 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1177.466664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.466664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.377049 (E_RNA) where: Base-Base interactions energy: -807.091 where: short stacking energy: -341.157 Base-Backbone interact. energy: -1.016 local terms energy: -374.270334 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -91.500 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1155.215926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.215926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.196831 (E_RNA) where: Base-Base interactions energy: -800.062 where: short stacking energy: -334.899 Base-Backbone interact. energy: 0.178 local terms energy: -358.312916 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -85.465 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1009.017543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.370817 (E_RNA) where: Base-Base interactions energy: -659.669 where: short stacking energy: -264.877 Base-Backbone interact. energy: 1.739 local terms energy: -353.441495 where: bonds (distance) C4'-P energy: -84.655 bonds (distance) P-C4' energy: -88.245 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -63.600 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -830.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.963259 (E_RNA) where: Base-Base interactions energy: -522.254 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.719 local terms energy: -324.990530 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 17.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -746.508240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.508240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.928474 (E_RNA) where: Base-Base interactions energy: -478.238 where: short stacking energy: -225.945 Base-Backbone interact. energy: -2.383 local terms energy: -274.307813 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1565.939844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.939844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.727578 (E_RNA) where: Base-Base interactions energy: -1087.000 where: short stacking energy: -449.817 Base-Backbone interact. energy: -2.212 local terms energy: -479.515316 where: bonds (distance) C4'-P energy: -84.456 bonds (distance) P-C4' energy: -85.990 flat angles C4'-P-C4' energy: -102.432 flat angles P-C4'-P energy: -67.663 tors. eta vs tors. theta energy: -138.974 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1541.353522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.457740 (E_RNA) where: Base-Base interactions energy: -1067.602 where: short stacking energy: -431.442 Base-Backbone interact. energy: -3.299 local terms energy: -472.557226 where: bonds (distance) C4'-P energy: -87.626 bonds (distance) P-C4' energy: -83.309 flat angles C4'-P-C4' energy: -106.792 flat angles P-C4'-P energy: -68.216 tors. eta vs tors. theta energy: -126.614 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1541.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.125215 (E_RNA) where: Base-Base interactions energy: -1069.260 where: short stacking energy: -451.802 Base-Backbone interact. energy: 3.227 local terms energy: -483.091309 where: bonds (distance) C4'-P energy: -92.691 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -103.458 flat angles P-C4'-P energy: -68.089 tors. eta vs tors. theta energy: -134.455 Dist. restrs. and SS energy: 7.453 (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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1447.469496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.469496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.680440 (E_RNA) where: Base-Base interactions energy: -1041.767 where: short stacking energy: -414.731 Base-Backbone interact. energy: 1.342 local terms energy: -410.255101 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -118.394 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1338.452642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.452642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.611303 (E_RNA) where: Base-Base interactions energy: -941.892 where: short stacking energy: -370.617 Base-Backbone interact. energy: -0.740 local terms energy: -400.980148 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -82.326 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -96.547 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1194.442817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.442817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.794930 (E_RNA) where: Base-Base interactions energy: -817.668 where: short stacking energy: -349.523 Base-Backbone interact. energy: 4.110 local terms energy: -386.237426 where: bonds (distance) C4'-P energy: -79.093 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -89.748 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -88.902 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1131.149583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.149583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.406596 (E_RNA) where: Base-Base interactions energy: -778.332 where: short stacking energy: -328.686 Base-Backbone interact. energy: -1.586 local terms energy: -355.488650 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -84.357 flat angles C4'-P-C4' energy: -80.472 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -77.843 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1044.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.118735 (E_RNA) where: Base-Base interactions energy: -705.645 where: short stacking energy: -299.290 Base-Backbone interact. energy: 0.014 local terms energy: -345.488262 where: bonds (distance) C4'-P energy: -78.551 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -819.501561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.501561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.057560 (E_RNA) where: Base-Base interactions energy: -516.194 where: short stacking energy: -228.549 Base-Backbone interact. energy: -1.947 local terms energy: -307.917292 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 6.556 (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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -687.791532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.791532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.106240 (E_RNA) where: Base-Base interactions energy: -458.043 where: short stacking energy: -190.473 Base-Backbone interact. energy: 1.402 local terms energy: -246.465207 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 15.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1595.879399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.879399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.210618 (E_RNA) where: Base-Base interactions energy: -1127.374 where: short stacking energy: -469.967 Base-Backbone interact. energy: -0.131 local terms energy: -474.704986 where: bonds (distance) C4'-P energy: -87.293 bonds (distance) P-C4' energy: -98.626 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -135.003 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1543.717652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.717652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.203563 (E_RNA) where: Base-Base interactions energy: -1082.798 where: short stacking energy: -448.505 Base-Backbone interact. energy: -1.611 local terms energy: -460.794924 where: bonds (distance) C4'-P energy: -88.975 bonds (distance) P-C4' energy: -79.029 flat angles C4'-P-C4' energy: -99.212 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -131.235 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1492.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.425849 (E_RNA) where: Base-Base interactions energy: -1023.647 where: short stacking energy: -443.469 Base-Backbone interact. energy: -1.515 local terms energy: -473.263547 where: bonds (distance) C4'-P energy: -81.754 bonds (distance) P-C4' energy: -78.269 flat angles C4'-P-C4' energy: -107.611 flat angles P-C4'-P energy: -71.492 tors. eta vs tors. theta energy: -134.138 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1437.705553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.705553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.962461 (E_RNA) where: Base-Base interactions energy: -985.466 where: short stacking energy: -410.402 Base-Backbone interact. energy: -0.499 local terms energy: -454.996959 where: bonds (distance) C4'-P energy: -87.643 bonds (distance) P-C4' energy: -87.607 flat angles C4'-P-C4' energy: -98.047 flat angles P-C4'-P energy: -60.056 tors. eta vs tors. theta energy: -121.644 Dist. restrs. and SS energy: 3.257 (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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1344.776861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.776861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.631912 (E_RNA) where: Base-Base interactions energy: -937.440 where: short stacking energy: -370.764 Base-Backbone interact. energy: -1.885 local terms energy: -415.306218 where: bonds (distance) C4'-P energy: -65.928 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -89.059 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -116.028 Dist. restrs. and SS energy: 9.855 (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: 469 Temperature: 1.150000 Total energy: -1227.995773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.995773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.189359 (E_RNA) where: Base-Base interactions energy: -838.936 where: short stacking energy: -327.282 Base-Backbone interact. energy: -1.950 local terms energy: -393.303528 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -93.680 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1115.497572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.497572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.549025 (E_RNA) where: Base-Base interactions energy: -748.911 where: short stacking energy: -299.402 Base-Backbone interact. energy: -1.750 local terms energy: -366.888417 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -82.532 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1069.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.010896 (E_RNA) where: Base-Base interactions energy: -707.087 where: short stacking energy: -290.080 Base-Backbone interact. energy: -2.091 local terms energy: -364.833081 where: bonds (distance) C4'-P energy: -83.123 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: 4.844 (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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -809.180186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.970518 (E_RNA) where: Base-Base interactions energy: -511.721 where: short stacking energy: -214.263 Base-Backbone interact. energy: -0.491 local terms energy: -301.757728 where: bonds (distance) C4'-P energy: -71.982 bonds (distance) P-C4' energy: -99.174 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 4.790 (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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -665.501912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.501912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.639758 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.398 local terms energy: -251.938554 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 16.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1592.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.484590 (E_RNA) where: Base-Base interactions energy: -1094.963 where: short stacking energy: -458.002 Base-Backbone interact. energy: -1.946 local terms energy: -500.576337 where: bonds (distance) C4'-P energy: -95.753 bonds (distance) P-C4' energy: -90.299 flat angles C4'-P-C4' energy: -108.529 flat angles P-C4'-P energy: -74.299 tors. eta vs tors. theta energy: -131.696 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1541.284050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.284050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.252715 (E_RNA) where: Base-Base interactions energy: -1070.011 where: short stacking energy: -446.742 Base-Backbone interact. energy: -4.313 local terms energy: -468.927872 where: bonds (distance) C4'-P energy: -88.389 bonds (distance) P-C4' energy: -80.147 flat angles C4'-P-C4' energy: -97.557 flat angles P-C4'-P energy: -74.652 tors. eta vs tors. theta energy: -128.183 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1508.700590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.700590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.263077 (E_RNA) where: Base-Base interactions energy: -1077.664 where: short stacking energy: -451.486 Base-Backbone interact. energy: 1.561 local terms energy: -441.160017 where: bonds (distance) C4'-P energy: -75.264 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -89.742 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -129.404 Dist. restrs. and SS energy: 8.562 (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: 470 Temperature: 1.050000 Total energy: -1425.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.729268 (E_RNA) where: Base-Base interactions energy: -991.081 where: short stacking energy: -390.904 Base-Backbone interact. energy: -0.776 local terms energy: -435.872496 where: bonds (distance) C4'-P energy: -81.233 bonds (distance) P-C4' energy: -87.762 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -111.988 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1356.286067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.286067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.674780 (E_RNA) where: Base-Base interactions energy: -949.984 where: short stacking energy: -379.392 Base-Backbone interact. energy: -3.040 local terms energy: -409.650618 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -95.738 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -115.727 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1174.609293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.609293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.871191 (E_RNA) where: Base-Base interactions energy: -763.825 where: short stacking energy: -324.964 Base-Backbone interact. energy: -0.881 local terms energy: -413.164953 where: bonds (distance) C4'-P energy: -95.212 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -93.953 flat angles P-C4'-P energy: -55.427 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1080.360976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.360976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.330038 (E_RNA) where: Base-Base interactions energy: -730.656 where: short stacking energy: -293.826 Base-Backbone interact. energy: -2.564 local terms energy: -357.110198 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -62.211 tors. eta vs tors. theta energy: -77.632 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1149.131534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.131534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.463176 (E_RNA) where: Base-Base interactions energy: -771.526 where: short stacking energy: -336.763 Base-Backbone interact. energy: 0.671 local terms energy: -385.607579 where: bonds (distance) C4'-P energy: -74.588 bonds (distance) P-C4' energy: -88.046 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -57.389 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -768.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.729466 (E_RNA) where: Base-Base interactions energy: -479.463 where: short stacking energy: -230.216 Base-Backbone interact. energy: -0.750 local terms energy: -293.515902 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -672.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.083063 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -194.708 Base-Backbone interact. energy: 1.095 local terms energy: -287.555401 where: bonds (distance) C4'-P energy: -75.115 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 20.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/zd-sk-4f88a5a7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1592.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.732470 (E_RNA) where: Base-Base interactions energy: -1108.512 where: short stacking energy: -467.514 Base-Backbone interact. energy: -1.392 local terms energy: -486.828081 where: bonds (distance) C4'-P energy: -79.677 bonds (distance) P-C4' energy: -92.144 flat angles C4'-P-C4' energy: -109.136 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -141.599 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1533.908233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.908233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.638430 (E_RNA) where: Base-Base interactions energy: -1062.320 where: short stacking energy: -460.225 Base-Backbone interact. energy: -3.072 local terms energy: -470.246298 where: bonds (distance) C4'-P energy: -86.509 bonds (distance) P-C4' energy: -85.480 flat angles C4'-P-C4' energy: -96.475 flat angles P-C4'-P energy: -68.926 tors. eta vs tors. theta energy: -132.856 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1506.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.514447 (E_RNA) where: Base-Base interactions energy: -1036.989 where: short stacking energy: -408.123 Base-Backbone interact. energy: 1.346 local terms energy: -480.871826 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -87.683 flat angles C4'-P-C4' energy: -96.904 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -132.164 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1413.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.847200 (E_RNA) where: Base-Base interactions energy: -963.487 where: short stacking energy: -376.502 Base-Backbone interact. energy: -0.863 local terms energy: -452.497023 where: bonds (distance) C4'-P energy: -93.082 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -112.512 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: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1353.339419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.339419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.629305 (E_RNA) where: Base-Base interactions energy: -948.379 where: short stacking energy: -382.293 Base-Backbone interact. energy: -2.481 local terms energy: -415.769018 where: bonds (distance) C4'-P energy: -94.905 bonds (distance) P-C4' energy: -81.061 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -108.794 Dist. restrs. and SS energy: 13.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1199.517903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.517903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.559481 (E_RNA) where: Base-Base interactions energy: -789.378 where: short stacking energy: -320.696 Base-Backbone interact. energy: -1.258 local terms energy: -415.924126 where: bonds (distance) C4'-P energy: -87.845 bonds (distance) P-C4' energy: -88.930 flat angles C4'-P-C4' energy: -87.387 flat angles P-C4'-P energy: -63.636 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1021.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.899312 (E_RNA) where: Base-Base interactions energy: -696.264 where: short stacking energy: -274.800 Base-Backbone interact. energy: -1.770 local terms energy: -333.865864 where: bonds (distance) C4'-P energy: -87.685 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -70.979 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 10.655 (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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1102.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.935298 (E_RNA) where: Base-Base interactions energy: -746.125 where: short stacking energy: -326.330 Base-Backbone interact. energy: -0.789 local terms energy: -358.021514 where: bonds (distance) C4'-P energy: -76.255 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -81.841 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -791.235572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.235572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.689669 (E_RNA) where: Base-Base interactions energy: -504.966 where: short stacking energy: -213.131 Base-Backbone interact. energy: 1.586 local terms energy: -295.310310 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -80.511 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 7.454 (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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -736.528548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.528548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.984926 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -184.238 Base-Backbone interact. energy: 1.997 local terms energy: -305.782546 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 20.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)